Gaussian 09 GINC-KIMIK2034 CBGUSER 000271828 EM64L-G09RevD.01 15-Mar-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 296.2341999999998 0 1 AuxInfo=1/0/N:21,22,23,24,19,20,9,10,5,6,17,18,15,16,11,12,3,4,7,8,13,14,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOC3C3CCC3C3CCC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s3s7;s4s8;s1s3;s2s4;s9;s10;s3s4;s13s14;s11;s12;s15;s15;s16;s16;s5;s5;s6;s6;s9;s9;s10;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4399.inp" -scrdir="/scratch/" chk=000271828.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 000271828 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 13 8 14 11 13 17 12 14 17 7 9 25 26 8 10 27 28 11 12 15 29 30 16 31 32 19 20 18 18 21 22 33 23 24 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4302 1.3932 1.4303 1.3932 1.4587 1.4362 1.3942 1.4587 1.4362 1.3942 1.4778 1.5362 1.1117 1.1138 1.4778 1.5361 1.1117 1.1138 1.3674 1.3674 1.5433 1.1087 1.1077 1.5433 1.1087 1.1077 1.477 1.477 1.3913 1.3913 1.5337 1.533 1.1218 1.533 1.5337 1.1218 1.0861 1.0823 1.1006 1.0987 1.1006 1.1006 1.1006 1.0987 1.0955 1.0954 1.0947 1.0955 1.0953 1.0952 1.0955 1.0953 1.0952 1.0955 1.0954 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 11 13 12 12 14 7 7 7 9 9 25 8 8 8 10 10 27 1 1 5 2 2 6 5 5 5 15 15 29 6 6 6 16 16 31 3 3 7 4 4 8 1 1 3 2 2 4 9 9 9 21 21 22 10 10 10 23 23 24 3 3 4 13 13 14 11 11 11 37 37 38 12 12 12 40 40 41 15 15 15 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 16 16 16 52 52 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 13 17 17 14 17 17 9 25 26 25 26 26 10 27 28 27 28 28 5 11 11 6 12 12 15 29 30 29 30 30 16 31 32 31 32 32 7 19 19 8 20 20 3 18 18 4 18 18 21 22 33 22 33 33 23 24 34 24 34 34 4 35 35 14 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 105.5152 105.5153 105.6249 134.0165 120.3586 105.6249 134.0164 120.3587 111.3995 109.7331 109.6907 110.3045 109.8418 105.7139 111.4002 109.7332 109.691 110.3046 109.8413 105.713 112.4474 111.551 136.0014 112.4465 111.5507 136.0025 113.8499 109.0803 109.4963 109.2146 109.2468 105.6271 113.8489 109.0803 109.4972 109.214 109.2473 105.6275 107.0547 124.9477 127.9975 107.0549 124.9475 127.9975 110.2541 124.7128 125.0331 110.2542 124.7129 125.0329 111.7687 111.8429 106.6805 110.8226 107.7356 107.7314 111.8395 111.7708 106.6806 110.8227 107.7328 107.7353 116.7991 121.6003 121.6006 112.4177 123.7912 123.7911 111.0727 112.3209 111.0132 107.4295 107.2956 107.4743 111.0123 111.0738 112.3206 107.2957 107.4749 107.4287 111.117 111.8157 111.4737 107.1382 107.5347 107.5313 111.4182 111.9059 111.206 107.3388 107.5465 107.1879 111.4201 111.9045 111.2061 107.3368 107.5449 107.1909 111.1167 111.8166 111.472 107.1361 107.5366 107.5328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 8 8 13 13 17 17 11 11 17 17 11 11 13 13 14 14 17 17 12 12 17 17 12 12 14 14 9 9 25 25 26 26 7 7 7 25 25 25 26 26 26 10 10 27 27 28 28 8 8 8 27 27 27 28 28 28 1 1 5 5 2 2 6 6 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 7 7 7 4 4 4 8 8 8 1 1 3 3 2 2 4 4 9 9 9 22 22 22 33 33 33 9 9 9 21 21 21 33 33 33 10 10 10 24 24 24 34 34 34 10 10 10 23 23 23 34 34 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 13 13 8 8 14 14 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 14 14 14 14 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 11 3 18 6 12 4 18 7 19 7 19 1 18 1 18 4 35 4 35 8 20 8 20 2 18 2 18 3 35 3 35 1 11 1 11 1 11 15 29 30 15 29 30 15 29 30 2 12 2 12 2 12 16 31 32 16 31 32 16 31 32 3 19 3 19 4 20 4 20 21 22 33 21 22 33 21 22 33 23 24 34 23 24 34 23 24 34 37 38 39 37 38 39 40 41 42 40 41 42 14 36 14 36 13 36 13 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 179.8906 0.0609 -0.0157 -179.9917 -179.8907 -0.061 0.0155 179.9915 0.0665 -179.8229 -179.9624 0.1481 -0.0305 179.9454 179.9936 -0.0305 -179.9522 0.0673 0.0155 -179.965 -0.0671 179.8238 179.962 -0.1471 0.0309 -179.9449 -179.9933 0.0309 179.952 -0.0676 -0.0157 179.9648 107.3008 -72.9272 -130.2516 49.5203 -14.5319 165.24 177.1573 -60.5889 54.5513 55.0393 177.2931 -67.5667 -61.0976 61.1562 176.2964 -107.3489 72.8792 130.2029 -49.569 14.484 -165.2879 -177.1708 60.5769 -54.5642 -55.0521 -177.3044 67.5544 61.0835 -61.1688 -176.31 -0.0801 179.805 -179.8534 0.0316 0.0805 -179.806 179.8538 -0.0327 -63.5521 61.369 178.9262 174.268 -60.8108 56.7464 59.1906 -175.8882 -58.3311 -61.3804 63.54 -178.9375 60.7983 -174.2814 -56.7588 175.8761 -59.2036 58.319 56.1807 176.525 -63.1151 -123.6852 -3.3409 117.019 63.2055 -56.0907 -176.4346 -116.9269 123.777 3.4331 -179.9871 -0.0263 0.0404 -179.9988 179.9869 0.0262 -0.0406 179.9986 -174.6365 65.7033 -54.7033 59.8776 -59.7826 179.8108 -57.7506 -177.4108 62.1827 52.7742 -67.4097 172.7453 178.2185 58.0346 -61.8104 -64.1508 175.6652 55.8202 -52.7562 67.4255 -172.7266 -178.2008 -58.0191 61.8288 64.168 -175.6503 -55.8024 174.6593 -65.6828 54.725 -59.8575 59.8004 -179.7918 57.7722 177.4301 -62.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 15639 LenP2D= 47871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00146 0.00235 0.00240 0.00289 0.00311 0.00321 0.00329 0.00330 0.00371 0.01058 0.01070 0.01205 0.01470 0.01531 0.01548 0.01697 0.01752 0.01798 0.01921 0.01954 0.02005 0.02068 0.02156 0.02203 0.02391 0.02611 0.03192 0.03271 0.03448 0.03714 0.04140 0.04314 0.04719 0.04780 0.04800 0.04852 0.04878 0.05089 0.05420 0.05423 0.05425 0.05443 0.05458 0.05502 0.05504 0.05505 0.05526 0.05548 0.07276 0.07288 0.07391 0.07392 0.08601 0.08636 0.09547 0.09608 0.12431 0.12467 0.12943 0.13019 0.15265 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16019 0.16031 0.16104 0.16169 0.16402 0.17163 0.17385 0.17482 0.17522 0.20549 0.21015 0.21968 0.21974 0.23257 0.23988 0.24390 0.24998 0.24999 0.25000 0.25000 0.25000 0.25247 0.25449 0.27217 0.28233 0.28743 0.28863 0.29088 0.29142 0.29156 0.29232 0.31230 0.31381 0.31552 0.32199 0.32419 0.32437 0.32742 0.32802 0.32831 0.32842 0.33084 0.33611 0.33620 0.33632 0.33644 0.33829 0.33883 0.34185 0.34185 0.34188 0.34200 0.34204 0.34210 0.34214 0.34221 0.34271 0.34280 0.34344 0.34448 0.34772 0.34831 0.34915 0.35171 0.35289 0.35588 0.35922 0.36115 0.37706 0.38796 0.40168 0.40421 0.43093 0.44738 0.44917 0.45612 0.46874 0.48255 0.49904 0.50635 RFO step: Lambda=-5.47653726D-08. 1 2 3 0.00190600 0.00000176 0.00000000 0.00000048 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.71381 2.66204 2.71383 2.66203 2.76306 2.70925 2.67303 2.76305 2.70924 2.67302 2.82708 2.94184 2.08819 2.09248 2.82708 2.94185 2.08820 2.09248 2.61528 2.61527 2.93857 2.09266 2.09519 2.93855 2.09267 2.09519 2.84499 2.84499 2.65037 2.65036 2.92637 2.92618 2.09961 2.92617 2.92641 2.09960 2.06873 2.06208 2.09186 2.08505 2.09197 2.09197 2.09186 2.08504 2.08982 2.09084 2.09085 2.09017 2.09058 2.09010 2.09017 2.09056 2.09009 2.08982 2.09084 2.09085 1.84964 1.84964 1.85675 2.33201 2.09441 1.85676 2.33199 2.09442 1.97455 1.88956 1.90273 1.92027 1.90610 1.86752 1.97453 1.88968 1.90261 1.92027 1.90611 1.86753 2.00623 1.93576 2.34115 2.00614 1.93576 2.34124 2.00426 1.88937 1.89331 1.90553 1.90397 1.86224 2.00431 1.88933 1.89330 1.90560 1.90392 1.86220 1.86741 2.18750 2.22827 1.86741 2.18750 2.22827 1.91521 2.18833 2.17962 1.91520 2.18834 2.17961 1.96111 1.96245 1.84963 1.93697 1.87405 1.87303 1.96255 1.96107 1.84963 1.93692 1.87301 1.87405 2.04375 2.11972 2.11971 1.97455 2.15432 2.15432 1.94040 1.95226 1.94017 1.87996 1.86887 1.87854 1.94018 1.94041 1.95223 1.86886 1.87854 1.87998 1.93418 1.94446 1.94191 1.87247 1.88361 1.88442 1.94209 1.94573 1.93378 1.88247 1.88402 1.87290 1.94213 1.94571 1.93377 1.88250 1.88399 1.87288 1.93422 1.94437 1.94193 1.87249 1.88362 1.88441 -3.13590 -0.00289 0.00096 -3.13336 3.13599 0.00291 -0.00098 3.13334 -0.00288 3.14021 3.13374 -0.00636 0.00115 3.13552 -3.13629 -0.00192 -3.13396 0.00450 0.00213 3.14058 0.00288 -3.14014 -3.13374 0.00643 -0.00113 -3.13550 3.13630 0.00193 3.13395 -0.00451 -0.00213 -3.14059 1.20052 -1.92989 -2.94963 0.20314 -0.92387 2.22890 -3.10779 -0.97389 1.04054 1.05961 -3.08968 -1.07525 -0.98529 1.14861 -3.12015 -1.20102 1.92949 2.94906 -0.20362 0.92329 -2.22939 3.10819 0.97419 -1.04017 -1.05906 3.09012 1.07576 0.98586 -1.14814 3.12068 0.00360 -3.13953 3.13435 -0.00878 -0.00361 3.13945 -3.13444 0.00862 -1.09107 1.10929 -3.13274 3.06697 -1.01586 1.02530 1.03802 -3.04480 -1.00365 -1.10908 1.09126 3.13292 1.01611 -3.06673 -1.02508 3.04503 -1.03782 1.00384 1.02956 3.13202 -1.05070 -2.11022 -0.00777 2.09270 1.05123 -1.02902 -3.13148 -2.09208 2.11085 0.00839 3.13472 -0.00516 0.00147 -3.13841 -3.13473 0.00515 -0.00147 3.13841 -3.01723 1.18246 -0.92138 1.05186 -1.03163 -3.13547 -0.99020 -3.07369 1.10566 0.91908 -1.18326 3.01531 3.13243 1.03009 -1.05452 -1.10807 3.07277 0.98816 -0.91868 1.18372 -3.01489 -3.13202 -1.02962 1.05496 1.10852 -3.07227 -0.98769 3.01746 -1.18224 0.92155 -1.05157 1.03191 3.13570 0.99044 3.07393 -1.10547 0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 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0.00010 0.00000 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00018 0.00008 0.00003 -0.00004 0.00003 0.00010 -0.00020 0.00009 0.00003 -0.00003 0.00004 0.00009 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00006 0.00003 -0.00002 -0.00012 0.00006 0.00003 0.00002 0.00004 -0.00003 -0.00011 0.00006 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00002 0.00009 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00008 -0.00004 -0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00001 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-0.00003 -0.00005 0.00007 -0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00006 -0.00003 0.00005 -0.00002 0.00002 0.00005 0.00004 -0.00006 -0.00003 0.00002 0.00006 -0.00003 0.00007 -0.00022 0.00006 0.00008 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00006 -0.00019 0.00007 0.00007 -0.00003 0.00002 0.00041 -0.00014 0.00025 -0.00014 -0.00051 0.00006 -0.00016 0.00023 0.00017 0.00031 0.00038 0.00052 -0.00026 0.00013 -0.00044 -0.00005 -0.00025 -0.00028 -0.00001 -0.00005 -0.00016 -0.00029 -0.00038 -0.00051 0.00020 -0.00019 0.00039 0.00000 0.00028 0.00032 0.00004 0.00007 -0.00048 0.00023 -0.00062 0.00009 -0.00043 0.00028 0.00097 0.00113 0.00106 0.00109 0.00125 0.00118 0.00086 0.00102 0.00095 0.00076 0.00002 0.00090 0.00016 0.00069 -0.00005 -0.00111 -0.00116 -0.00110 -0.00122 -0.00128 -0.00122 -0.00099 -0.00104 -0.00098 -0.00002 -0.00016 -0.00071 -0.00085 0.00007 0.00019 0.00078 0.00091 0.00129 0.00129 0.00121 0.00121 0.00120 0.00113 0.00114 0.00114 0.00106 -0.00038 -0.00039 -0.00032 -0.00040 -0.00041 -0.00034 -0.00033 -0.00034 -0.00027 0.00034 0.00024 0.00032 0.00050 0.00041 0.00049 -0.00041 -0.00042 -0.00033 -0.00056 -0.00057 -0.00048 0.00053 0.00028 0.00008 -0.00017 -0.00050 -0.00025 -0.00005 0.00020 -0.00022 -0.00023 -0.00015 -0.00028 -0.00029 -0.00021 -0.00021 -0.00022 -0.00013 0.00033 0.00028 0.00034 0.00033 0.00029 0.00034 0.00036 0.00032 0.00038 -0.00059 -0.00057 -0.00061 -0.00060 -0.00058 -0.00062 -0.00063 -0.00062 -0.00065 0.00003 0.00004 -0.00002 0.00005 0.00006 0.00000 0.00002 0.00002 -0.00004 2.71390 2.66199 2.71392 2.66198 2.76306 2.70925 2.67303 2.76305 2.70925 2.67303 2.82712 2.94191 2.08820 2.09246 2.82712 2.94192 2.08820 2.09247 2.61521 2.61521 2.93858 2.09262 2.09519 2.93855 2.09262 2.09519 2.84499 2.84500 2.65035 2.65035 2.92642 2.92619 2.09958 2.92617 2.92646 2.09958 2.06873 2.06210 2.09186 2.08506 2.09197 2.09197 2.09187 2.08506 2.08983 2.09085 2.09088 2.09018 2.09057 2.09010 2.09018 2.09056 2.09010 2.08983 2.09085 2.09088 1.84955 1.84955 1.85670 2.33201 2.09447 1.85671 2.33199 2.09448 1.97434 1.88959 1.90270 1.92024 1.90619 1.86768 1.97429 1.88972 1.90260 1.92026 1.90619 1.86769 2.00628 1.93580 2.34106 2.00619 1.93579 2.34115 2.00432 1.88934 1.89318 1.90563 1.90394 1.86225 2.00437 1.88925 1.89322 1.90566 1.90394 1.86223 1.86743 2.18751 2.22824 1.86742 2.18752 2.22825 1.91530 2.18827 2.17959 1.91529 2.18829 2.17959 1.96108 1.96253 1.84960 1.93694 1.87414 1.87294 1.96258 1.96108 1.84960 1.93688 1.87296 1.87412 2.04368 2.11975 2.11975 1.97457 2.15431 2.15431 1.94034 1.95222 1.94022 1.87994 1.86889 1.87859 1.94022 1.94035 1.95221 1.86888 1.87860 1.87995 1.93425 1.94424 1.94198 1.87256 1.88359 1.88443 1.94211 1.94573 1.93377 1.88249 1.88402 1.87286 1.94212 1.94571 1.93377 1.88252 1.88401 1.87286 1.93427 1.94418 1.94200 1.87256 1.88359 1.88443 -3.13549 -0.00303 0.00121 -3.13351 3.13547 0.00297 -0.00114 3.13357 -0.00271 3.14051 3.13412 -0.00584 0.00089 3.13565 -3.13672 -0.00196 -3.13420 0.00422 0.00211 3.14053 0.00272 -3.14042 -3.13412 0.00592 -0.00093 -3.13569 3.13669 0.00193 3.13423 -0.00419 -0.00210 -3.14052 1.20005 -1.92966 -2.95025 0.20323 -0.92430 2.22918 -3.10682 -0.97276 1.04160 1.06070 -3.08843 -1.07407 -0.98443 1.14963 -3.11920 -1.20026 1.92951 2.94995 -0.20347 0.92398 -2.22944 3.10709 0.97303 -1.04127 -1.06029 3.08884 1.07454 0.98487 -1.14919 3.11970 0.00358 -3.13969 3.13364 -0.00964 -0.00355 3.13964 -3.13366 0.00953 -1.08978 1.11058 -3.13153 3.06817 -1.01465 1.02642 1.03916 -3.04366 -1.00259 -1.10946 1.09087 3.13259 1.01571 -3.06714 -1.02542 3.04470 -1.03816 1.00357 1.02990 3.13226 -1.05038 -2.10972 -0.00736 2.09319 1.05082 -1.02945 -3.13181 -2.09264 2.11028 0.00791 3.13525 -0.00488 0.00155 -3.13859 -3.13523 0.00490 -0.00153 3.13860 -3.01745 1.18223 -0.92152 1.05158 -1.03192 -3.13567 -0.99040 -3.07391 1.10552 0.91941 -1.18298 3.01565 3.13276 1.03037 -1.05418 -1.10770 3.07309 0.98854 -0.91928 1.18314 -3.01550 -3.13262 -1.03020 1.05434 1.10788 -3.07288 -0.98835 3.01749 -1.18220 0.92153 -1.05152 1.03197 3.13570 0.99046 3.07395 -1.10550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006395 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284709e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 13 8 14 11 13 17 12 14 17 7 9 25 26 8 10 27 28 11 12 15 29 30 16 31 32 19 20 18 18 21 22 33 23 24 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4361 1.4087 1.4361 1.4087 1.4622 1.4337 1.4145 1.4621 1.4337 1.4145 1.496 1.5568 1.105 1.1073 1.496 1.5568 1.105 1.1073 1.3839 1.3839 1.555 1.1074 1.1087 1.555 1.1074 1.1087 1.5055 1.5055 1.4025 1.4025 1.5486 1.5485 1.1111 1.5485 1.5486 1.1111 1.0947 1.0912 1.107 1.1034 1.107 1.107 1.107 1.1034 1.1059 1.1064 1.1064 1.1061 1.1063 1.106 1.1061 1.1063 1.106 1.1059 1.1064 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 11 11 13 12 12 14 7 7 7 9 9 25 8 8 8 10 10 27 1 1 5 2 2 6 5 5 5 15 15 29 6 6 6 16 16 31 3 3 7 4 4 8 1 1 3 2 2 4 9 9 9 21 21 22 10 10 10 23 23 24 3 3 4 13 13 14 11 11 11 37 37 38 12 12 12 40 40 41 15 15 15 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 16 16 16 52 52 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 13 17 17 14 17 17 9 25 26 25 26 26 10 27 28 27 28 28 5 11 11 6 12 12 15 29 30 29 30 30 16 31 32 31 32 32 7 19 19 8 20 20 3 18 18 4 18 18 21 22 33 22 33 33 23 24 34 24 34 34 4 35 35 14 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 105.9766 105.9767 106.3837 133.6146 120.0011 106.3845 133.6134 120.0015 113.1334 108.2637 109.0184 110.0231 109.2117 107.001 113.1322 108.2706 109.0113 110.0233 109.2123 107.0016 114.9486 110.9108 134.1381 114.9435 110.9107 134.1433 114.8354 108.2531 108.4789 109.1787 109.0892 106.6982 114.8386 108.2509 108.4782 109.1828 109.0863 106.6964 106.995 125.3342 127.6707 106.9946 125.3348 127.6706 109.7335 125.3821 124.883 109.7331 125.3829 124.8827 112.3631 112.4399 105.9758 110.9804 107.3749 107.3165 112.4457 112.361 105.9758 110.9772 107.3158 107.375 117.0984 121.4509 121.4504 113.1331 123.4334 123.4334 111.177 111.856 111.1636 107.7139 107.0783 107.6322 111.164 111.1772 111.8548 107.0777 107.6325 107.7149 110.8201 111.4091 111.2635 107.2847 107.9227 107.9691 111.2738 111.4821 110.7974 107.8574 107.9463 107.3092 111.2756 111.4813 110.7968 107.8593 107.9448 107.3084 110.8224 111.4045 111.2645 107.2855 107.9235 107.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 14 14 8 8 13 13 17 17 11 11 17 17 11 11 13 13 14 14 17 17 12 12 17 17 12 12 14 14 9 9 25 25 26 26 7 7 7 25 25 25 26 26 26 10 10 27 27 28 28 8 8 8 27 27 27 28 28 28 1 1 5 5 2 2 6 6 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 7 7 7 4 4 4 8 8 8 1 1 3 3 2 2 4 4 9 9 9 22 22 22 33 33 33 9 9 9 21 21 21 33 33 33 10 10 10 24 24 24 34 34 34 10 10 10 23 23 23 34 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 13 13 8 8 14 14 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 14 14 14 14 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 11 3 18 6 12 4 18 7 19 7 19 1 18 1 18 4 35 4 35 8 20 8 20 2 18 2 18 3 35 3 35 1 11 1 11 1 11 15 29 30 15 29 30 15 29 30 2 12 2 12 2 12 16 31 32 16 31 32 16 31 32 3 19 3 19 4 20 4 20 21 22 33 21 22 33 21 22 33 23 24 34 23 24 34 23 24 34 37 38 39 37 38 39 40 41 42 40 41 42 14 36 14 36 13 36 13 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -179.6738 -0.1657 0.0551 -179.5286 179.6787 0.1668 -0.0563 179.5273 -0.1651 179.9206 179.55 -0.3642 0.0658 179.652 -179.696 -0.1098 -179.5626 0.2577 0.1219 179.9421 0.1649 -179.9167 -179.5499 0.3684 -0.0649 -179.6511 179.6967 0.1105 179.5619 -0.2583 -0.1222 -179.9424 68.785 -110.5748 -169.0012 11.639 -52.9338 127.7064 -178.0632 -55.7997 59.6184 60.7111 -177.0254 -61.6073 -56.4531 65.8104 -178.7715 -68.8131 110.5516 168.9686 -11.6667 52.9006 -127.7347 178.0862 55.8169 -59.5974 -60.6799 177.0508 61.6365 56.4855 -65.7838 178.8019 0.2064 -179.8819 179.585 -0.5033 -0.207 179.8772 -179.5903 0.4938 -62.5139 63.5576 -179.493 175.7242 -58.2043 58.7451 59.4743 -174.4542 -57.5047 -63.5454 62.5248 179.5029 58.219 -175.7109 -58.7328 174.4673 -59.4625 57.5156 58.9895 179.4513 -60.2006 -120.9069 -0.4452 119.903 60.2312 -58.9585 -179.4208 -119.8674 120.9429 0.4806 179.6064 -0.2956 0.0841 -179.8179 -179.6067 0.2953 -0.0844 179.8175 -172.8748 67.7498 -52.7911 60.2674 -59.1081 -179.649 -56.7341 -176.1096 63.3495 52.6596 -67.796 172.7647 179.4752 59.0196 -60.4198 -63.4875 176.0568 56.6175 -52.6367 67.8221 -172.7406 -179.4515 -58.9927 60.4446 63.5133 -176.028 -56.5907 172.8878 -67.7371 52.801 -60.2508 59.1242 179.6624 56.7482 176.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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0.04271 0.01716 0.01363 0.01946 0.00966 0.03247 -0.02695 0.00963 -0.05557 0.09095 -0.07484 0.00766 0.01634 -0.07082 0.03341 -0.03803 -0.04064 -0.03486 0.02786 0.00134 -0.00136 0.00138 0.00007 -0.00490 0.00551 0.01078 -0.01640 -0.14123 0.21153 -0.23953 0.06381 0.29320 0.38008 0.07066 0.08875 -0.24748 -0.01430 -0.15506 -0.18256 0.23423 0.17624 0.01238 0.41551 0.44871 -0.17896 0.05593 -0.12188 -0.31765 -0.67535 -0.62536 -0.02052 -0.03467 -0.11764 0.15659 -0.26043 -0.02866 0.72920 0.71692 0.20739 -0.48152 -0.20122 0.02528 0.03554 0.34916 -0.28448 -0.64527 0.41965 0.00945 0.24487 -0.11816 0.60331 0.38397 -0.39780 -0.44064 0.40695 -0.35686 0.12532 0.10761 -0.22309 0.00996 -0.29047 -0.03774 -0.04701 0.20946 0.30541 0.41933 0.01930 -0.28748 0.12371 -0.18459 0.55184 0.88590 -0.60766 -0.50350 -0.50814 -0.18301 -0.03870 -0.26165 -0.04746 -0.05117 -0.20744 -0.16148 -0.23443 0.11467 0.27503 0.28429 -0.11395 0.25108 -0.09074 -0.16357 -0.25593 0.29019 0.33938 0.16129 0.13738 0.07936 -0.02500 0.02849 0.12485 0.09491 -0.26020 0.15164 0.15862 -0.16897 -0.16731 -0.06470 0.15680 -0.11304 -0.01435 -0.00917 -0.02274 -0.27929 0.44147 -0.19064 0.05848 -0.04300 0.07845 0.02295 0.25548 0.26941 0.11141 0.03554 0.47542 -0.38560 -0.04539 -0.13631 -0.14004 0.05086 0.34311 -0.45188 -0.28543 -0.50647 -0.32903 -0.41823 -0.04383 -0.24041 -0.30288 -0.48726 0.14835 0.22437 -0.36551 -0.02602 -0.66726 -0.65832 0.16157 -0.03051 -0.00679 -0.09001 -0.22406 0.20241 0.25639 0.37488 0.68532 0.03686 -0.22000 0.96278 0.66142 0.49949 -0.27306 -0.77629 0.00836 -0.41491 0.26338 -0.09397 0.69422 0.44875 -0.13952 0.51157 -0.80924 -0.67014 -0.67645 -0.90101 0.89245 0.14926 -0.11264 -0.32711 -0.21405 -0.21685 0.14604 0.04418 0.11187 0.16095 0.23384 -0.01630 -0.09567 -0.20664 0.13062 0.25888 -0.09322 -0.00446 -0.01429 0.02460 -0.03104 -0.05252 -0.04943 0.01839 0.01346 -0.02757 -0.03990 0.04179 0.02793 0.07394 0.07360 -0.03532 0.03399 0.03050 0.00313 0.00691 0.00599 -0.01620 -0.01215 0.01630 -0.00822 0.00062 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0048 1.9687 -1.1975 2.3043 -122.2176 -141.5764 -148.2021 0.0435 -0.0069 -1.1817 15.1144 -4.2444 -10.8700 0.0435 -0.0069 -1.1817 -0.6138 21.3154 5.3131 -0.2424 4.6527 -13.4784 -0.2237 2.2386 -1.7049 -0.0229 -18980.6547 -1633.9117 -499.4581 -17.5120 2.5218 -19.8531 69.7178 3.0055 70.2898 -3616.8226 -3395.6613 -355.5627 42.7243 1.0889 -6.5514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:21,22,23,24,19,20,9,10,5,6,17,18,15,16,11,12,3,4,7,8,13,14,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOC3C3CCC3C3CCC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s3s7;s4s8;s1s3;s2s4;s9;s10;s3s4;s13s14;s11;s12;s15;s15;s16;s16;s5;s5;s6;s6;s9;s9;s10;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6649723 0.0708252 0.0658228 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= 279 279 279 279 279 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 15566 LenP2D= 47394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.18D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 279 279 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1004.88652942709 -1005.03785797914 -0.151328552045 -1005.36014721956 -0.322289240425 -1005.31847080769 0.041676411869 -1005.43192673882 -0.113455931128 -1005.43456170180 -0.002634962976 -1005.43467481918 -0.000113117381 -1005.43472680893 -0.000051989748 -1005.43464208443 0.000084724501 -1005.43465156913 -0.000009484704 -1005.43465026127 0.000001307857 -1005.43465187641 -0.000001615139 -1005.43465192886 -0.000000052450 -1005.43465192982 -0.000000000961 -1005.43465192997 -0.000000000149 -1005.43465193001 -0.000000000041 -1005.43465193 16 1.001126989822e+03 -6.248458312382e+03 2.286695167353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -1.90073812e-03 7.74561267e-01 -4.71133369e-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 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001082580 -0.000757135 -0.000075073 -0.001082822 -0.000760288 -0.000074517 0.014112571 -0.011317442 0.003290096 -0.014066227 -0.011380734 0.003293916 0.010317680 0.002006197 0.008591986 -0.010315249 0.001953806 0.008601823 0.001155905 -0.013727223 0.009885367 -0.001082244 -0.013743267 0.009887246 0.002894438 -0.001651942 -0.008821263 -0.002896248 -0.001652916 -0.008822472 -0.010459459 -0.002718167 0.001123663 0.010474868 -0.002666669 0.001123819 -0.001750038 0.003223779 -0.001448584 0.001742497 0.003232577 -0.001446713 0.002184590 -0.000638668 -0.010143996 -0.002193709 -0.000648200 -0.010149949 -0.000021796 0.009939987 -0.003133713 -0.000001430 0.000049397 -0.000111086 0.006395727 0.010535018 -0.003148767 -0.006446103 0.010507840 -0.003143542 0.002257939 0.000997313 -0.001025563 0.000865795 -0.002811415 -0.000872749 -0.000851125 -0.002819308 -0.000869261 -0.002266273 0.000988171 -0.001019461 -0.000814125 -0.000808841 -0.002973047 -0.003556314 0.005032453 -0.003621189 0.000812718 -0.000802103 -0.002972913 0.003528335 0.005051871 -0.003622246 -0.000525023 -0.000347392 0.001279660 0.000351018 0.001222454 0.000582454 0.000521641 -0.000344453 0.001280213 -0.000352719 0.001225440 0.000581013 -0.001774341 0.000710697 0.005870947 0.001774112 0.000709662 0.005868894 -0.000010681 0.005680961 -0.001973569 0.000012510 -0.005676021 0.001889881 -0.001481652 0.003692290 0.001626424 0.003262203 0.000163391 0.000143801 -0.000939705 0.002089153 -0.003997664 0.000922457 0.002096907 -0.004003943 0.001471039 0.003693202 0.001623472 -0.003262584 0.000147022 0.000146060 0.006650358 -0.001481861 -0.000304897 -0.001328062 0.000241423 0.006655752 -0.001541846 0.006554398 -0.004084407 -0.003811390 -0.005311492 -0.003026024 -0.001139593 0.001342722 0.006640296 0.006840959 -0.001173597 -0.000492724 0.003838267 -0.005289561 -0.003038792 0.001140990 0.001342281 0.006642952 -0.006840706 -0.001206152 -0.000485120 -0.006641525 -0.001508602 -0.000303268 0.001336670 0.000243042 0.006653081 0.001505121 0.006569994 -0.004076303 0.014112571 0.004801265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.44520331669 -1005.44522559768 -0.000022280989 -1005.44522547323 0.000000124443 -1005.44522564660 -0.000000173372 -1005.44522567056 -0.000000023956 -1005.44522567234 -0.000000001777 -1005.44522567249 -0.000000000157 -1005.44522567250 -0.000000000005 -1005.44522567 8 1.000221237744e+03 -6.205405856207e+03 2.265741137632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807093 -18.807092 -9.951620 -9.951614 -9.949074 -9.949067 -9.907623 -9.905741 -9.905735 -9.905303 -9.905277 -9.903798 -9.902492 -9.902488 -9.900511 -9.900509 -9.895783 -9.895781 -9.889241 -9.889239 -9.879841 -9.879839 -9.878055 -9.878055 -0.994918 -0.993777 -0.776932 -0.743735 -0.741290 -0.729139 -0.724181 -0.693463 -0.677509 -0.664944 -0.644068 -0.621599 -0.619443 -0.609941 -0.609930 -0.591115 -0.572680 -0.540803 -0.526696 -0.514618 -0.488209 -0.488021 -0.470248 -0.456127 -0.446781 -0.415605 -0.410633 -0.409627 -0.401924 -0.399239 -0.398490 -0.393291 -0.390695 -0.380848 -0.377386 -0.375877 -0.360811 -0.358368 -0.356790 -0.355002 -0.351283 -0.348491 -0.346912 -0.337604 -0.334921 -0.329696 -0.327457 -0.325961 -0.323737 -0.319269 -0.303982 -0.302197 -0.297058 -0.287943 -0.285475 -0.276683 -0.275994 -0.275435 -0.275288 -0.273701 -0.272862 -0.242442 -0.225745 -0.180663 -0.173466 -0.048462 -0.019836 0.019157 0.036904 0.063793 0.070218 0.075092 0.085147 0.087550 0.091902 0.099493 0.103099 0.106012 0.110874 0.111741 0.123822 0.130282 0.130751 0.133558 0.133966 0.135895 0.141437 0.144526 0.147653 0.148703 0.151299 0.153086 0.153333 0.163607 0.165397 0.166914 0.171975 0.172144 0.175477 0.177873 0.186784 0.188131 0.189382 0.190982 0.194227 0.198861 0.205132 0.206445 0.206980 0.210478 0.212778 0.219130 0.222764 0.226749 0.234285 0.240978 0.245826 0.249001 0.249782 0.255709 0.261487 0.265079 0.280894 0.284194 0.284444 0.289901 0.297221 0.297410 0.301798 0.306775 0.314804 0.321503 0.324456 0.331141 0.332425 0.334852 0.337010 0.337826 0.342683 0.348667 0.354651 0.358414 0.359766 0.362075 0.369396 0.370219 0.374682 0.379052 0.388722 0.398035 0.404100 0.416172 0.417930 0.421191 0.422068 0.425143 0.425453 0.428868 0.441794 0.449223 0.452583 0.459929 0.463185 0.463742 0.475913 0.477166 0.481098 0.490227 0.494907 0.509313 0.510991 0.515001 0.523844 0.538660 0.538860 0.566117 0.579981 0.588620 0.599872 0.602274 0.616646 0.621920 0.628626 0.663281 0.670594 0.690955 0.699538 0.717861 0.757564 0.774922 0.775513 0.789346 0.817960 0.832426 0.839797 0.840670 0.858815 0.893046 0.911186 0.911900 0.915844 0.935939 0.938803 0.952159 0.953113 0.953393 0.971291 0.982228 1.000912 1.010773 1.037480 1.040087 1.044265 1.049999 1.056200 1.057824 1.062733 1.068290 1.084195 1.084535 1.087067 1.097221 1.105249 1.117705 1.117897 1.121127 1.129228 1.132104 1.151531 1.161578 1.165176 1.187984 1.209827 1.221779 1.224517 1.250064 1.261370 1.265806 1.301416 1.302946 1.309569 1.315076 1.325677 1.358764 1.364919 1.383329 1.389732 1.411379 1.482146 1.509213 1.784429 1.814639 22.339110 22.475432 22.481761 22.515450 22.525086 22.568634 22.590756 22.617473 22.626286 22.631242 22.631582 22.638545 22.641881 22.656388 22.678008 22.680713 22.698723 22.712418 22.741652 22.754044 22.821259 22.825981 41.548240 41.570683 29.115655 29.115973 15.953250 15.953890 15.954567 15.955234 15.953708 15.953534 15.954286 15.952052 15.951716 15.954221 15.955748 15.956129 15.960314 15.960324 15.956192 15.956383 15.958083 15.958100 15.957308 15.957307 15.957299 15.957301 2.459273 2.476728 1.635835 1.518159 1.548024 1.494832 1.429594 1.543952 1.504077 1.560725 1.615470 1.593507 1.564865 1.339404 1.339798 1.472691 1.455945 1.671632 1.646566 1.432211 1.365724 1.339513 1.656474 1.386339 1.290454 1.199083 1.116960 1.329314 1.147342 1.125156 1.200980 1.073205 1.152410 1.018310 1.182524 1.117151 1.086831 1.278436 1.232047 1.383349 1.051088 1.445959 1.213925 1.310142 1.121831 1.223390 1.291742 1.082567 1.524698 1.860520 1.400521 1.134289 1.552628 1.467382 1.668256 1.247547 1.310274 1.305400 1.302218 1.241375 1.336282 1.221841 1.588695 1.385234 1.579349 1.506521 1.961122 1.740069 1.635219 2.100012 1.026643 1.082819 1.268074 1.096418 1.474885 1.202323 1.026629 1.315606 1.152951 1.208755 1.393329 0.969746 1.145234 0.993955 1.197582 1.252540 1.368335 1.041257 1.102927 0.980651 1.052303 0.978610 1.000610 1.212169 1.142872 1.693028 1.003184 1.104267 1.260843 1.298461 1.185462 1.391172 1.454647 1.259415 1.555793 1.656793 1.401578 1.537212 1.392715 1.347559 1.288181 1.227131 1.312367 1.546855 1.441780 1.278603 1.535491 1.497446 1.333098 1.406023 1.521771 1.528416 1.303191 1.468628 1.421230 1.586771 1.296702 1.378110 1.759613 1.503214 1.866007 1.408516 1.357086 1.230397 1.139618 1.186792 1.505640 1.732519 1.851191 1.867938 1.816349 1.715811 1.480617 1.684964 2.208374 1.595632 2.288249 2.048232 1.773607 2.148749 2.307015 1.888593 1.832968 1.940528 1.877511 2.202210 1.814043 2.398011 1.957990 2.280716 2.194518 2.246112 2.416244 2.198523 1.887453 2.183538 2.422174 1.845279 2.226132 1.882976 1.875336 1.969154 1.675434 1.994494 2.003541 1.728326 1.642011 1.884159 2.869801 1.844015 2.099857 2.212433 2.293777 2.677959 2.605378 2.124805 2.196033 2.705232 2.502588 2.457907 2.407016 2.593684 2.651226 2.610945 2.477947 2.425288 2.595419 2.604323 2.645316 3.093103 2.999257 2.929454 3.005328 3.063673 3.009430 3.177786 2.781383 2.936694 3.001459 2.892138 2.855491 2.765774 2.601972 2.540704 2.640411 2.790658 2.701898 2.656865 2.595106 2.643836 2.712570 2.843910 2.857529 2.684160 2.693811 2.853046 2.617123 2.617641 2.827430 2.746554 2.827947 2.722082 2.840854 2.602238 2.623993 2.921362 2.670261 3.088422 2.669851 2.826066 2.759252 2.758688 2.733820 2.902782 2.871163 2.866409 3.240273 2.970975 2.928294 2.885162 5.425326 5.517711 57.408027 57.413461 57.415431 57.413936 57.412195 57.415823 57.411868 57.405096 57.394674 57.397519 57.396446 57.395982 57.398730 57.397624 57.377189 57.375839 57.387276 57.389425 57.400004 57.397469 57.383261 57.395873 105.841997 105.840884 1.000221237744D+03 PT9286.600S 2018-03-15T11:05:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13238 0.85925 0.95538 0.89826 1.00598 1.17736 1.24211 0.19087 0.35317 0.44863 1.13238 0.85925 0.95538 0.89826 1.00554 1.17779 1.24213 0.19054 0.35350 0.44865 1.17426 0.81383 0.74803 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13239 0.85926 0.95343 0.90648 0.99565 1.16951 1.25291 0.19878 0.34461 0.46458 1.13239 0.85926 0.95343 0.90648 0.99519 1.16997 1.25291 0.19840 0.34499 0.46458 1.17428 0.81386 0.74744 0.44342 0.92412 0.89624 0.81526 -0.08680 -0.18298 0.23744 1.17428 0.81386 0.74745 0.44341 0.92399 0.89637 0.81526 -0.08664 -0.18314 0.23744 1.17421 0.81410 0.71938 0.68521 0.86381 0.92855 0.90112 0.12867 0.20962 0.13863 1.17421 0.81410 0.71938 0.68521 0.86397 0.92840 0.90112 0.12890 0.20940 0.13865 1.17448 0.81377 0.76550 0.39870 0.87275 0.79282 0.84217 -0.10575 -0.03077 0.22830 1.17448 0.81377 0.76550 0.39870 0.87167 0.79389 0.84217 -0.10571 -0.03082 0.22830 1.17434 0.81419 0.72545 0.63246 0.87229 0.90947 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-0.277590 -0.277585 0.217722 0.217722 -0.563310 -0.563343 0.248046 0.248055 -0.390691 -0.390676 0.077637 0.077653 0.200673 0.200667 -0.025927 -0.025922 -0.624907 -0.545440 -0.801859 -0.801863 -0.716826 -0.713739 -0.713753 -0.716814 0.225253 0.233396 0.225244 0.233430 0.222281 0.206017 0.222284 0.205997 0.205219 0.205222 0.252017 0.272065 0.234746 0.225069 0.235179 0.235189 0.234735 0.225075 0.214174 0.212850 0.213200 0.218591 0.210932 0.212079 0.218590 0.210943 0.212081 0.214178 0.212829 0.213203 0.00000 -1.86729756e-03 7.91102795e-01 -2.53769828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 2.0108 -0.6450 2.1117 -123.0472 -139.3963 -148.9273 0.0395 -0.0129 1.1744 14.0764 -2.2727 -11.8037 0.0395 -0.0129 1.1744 -0.5833 10.1989 13.5104 -0.2390 -1.1589 -9.3558 -0.2158 -2.7726 4.1958 -0.0271 -19029.6540 -1952.4753 -507.1638 -17.6055 2.8086 -19.4207 -69.8810 3.5435 -85.3750 -3633.2414 -3389.3815 -419.9918 31.4846 1.4022 -6.4992 0 -1005.4452257 4.42E-9 1.668E-5 10.4654645,-1.6897206,-8.7757439,0.0293542,-0.0096068,0.8731197 C01 [X(C22H30O2)] -0.0018673 0.7911028 -0.2537698 @ -0.000062289 -0.000064179 -0.000007028 0.000062565 -0.000063880 -0.000004917 -0.000019144 -0.000008790 0.000004066 0.000019177 -0.000008624 0.000002921 0.000038607 0.000014495 0.000003616 -0.000040256 0.000013706 0.000004843 -0.000010416 0.000055013 0.000014407 0.000010811 0.000054645 0.000012900 -0.000011157 -0.000016288 -0.000015977 0.000010562 -0.000013025 -0.000016932 0.000000187 -0.000035676 -0.000006024 -0.000000886 -0.000036513 -0.000005842 0.000052933 0.000008471 0.000016442 -0.000053085 0.000008142 0.000015286 -0.000011559 -0.000004154 -0.000000001 0.000011512 -0.000005480 -0.000000284 0.000000105 0.000031236 -0.000024357 0.000000035 0.000017950 -0.000004327 0.000010250 0.000019656 -0.000007758 -0.000009879 0.000018622 -0.000007363 0.000023433 0.000012620 0.000001159 0.000003691 -0.000006427 -0.000001049 -0.000001423 -0.000006248 0.000001621 -0.000021655 0.000008621 -0.000000325 -0.000003479 0.000010815 -0.000011856 -0.000016659 0.000000352 -0.000001868 0.000005115 0.000008019 -0.000013975 0.000013895 -0.000001360 0.000001837 -0.000001158 0.000012100 0.000003559 0.000003562 0.000002407 0.000005817 -0.000000316 0.000012328 0.000004146 -0.000002893 0.000003085 0.000004804 -0.000007409 -0.000002278 0.000010018 0.000008253 -0.000002219 0.000008934 -0.000000014 0.000000612 0.000003717 0.000000016 -0.000007162 0.000001587 -0.000003074 -0.000005040 0.000004049 0.000004912 -0.000007286 0.000004595 -0.000003224 -0.000002496 -0.000000730 0.000003983 -0.000002358 -0.000000325 0.000002267 -0.000004944 0.000004598 -0.000004989 -0.000006838 0.000004333 0.000003205 -0.000000151 -0.000004001 -0.000016486 -0.000008142 0.000006732 0.000001522 0.000004953 -0.000006022 -0.000000998 -0.000003533 -0.000001217 0.000002757 0.000001264 -0.000001096 0.000004187 0.000002710 0.000002158 0.000000305 -0.000001497 -0.000002719 0.000000182 0.000002158 0.000001305 -0.000004898 0.000003161 0.000002440 -0.000002442 -0.000000365 -0.000005014 0.000013763 -0.000008544 0.000006120 -0.000002004 0.000006357 -0.000007001 296.2341999999998 AuxInfo=1/0/N:21,22,23,24,19,20,9,10,5,6,17,18,15,16,11,12,3,4,7,8,13,14,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOC3C3CCC3C3CCC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s3s7;s4s8;s1s3;s2s4;s9;s10;s3s4;s13s14;s11;s12;s15;s15;s16;s16;s5;s5;s6;s6;s9;s9;s10;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271828 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:21,22,23,24,19,20,9,10,5,6,17,18,15,16,11,12,3,4,7,8,13,14,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOC3C3CCC3C3CCC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s3s7;s4s8;s1s3;s2s4;s9;s10;s3s4;s13s14;s11;s12;s15;s15;s16;s16;s5;s5;s6;s6;s9;s9;s10;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5484.inp" -scrdir="/scratch/" chk=000271828-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 000271828 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000058 0.058719 0.023446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.9982275646 300 696 300 89 89 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 54 54 54 1.00e+00 60 F C22H30O2 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 0 296.2341999999998 AuxInfo=1/0/N:21,22,23,24,19,20,9,10,5,6,17,18,15,16,11,12,3,4,7,8,13,14,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54OOC3C3CCC3C3CCC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s3s7;s4s8;s1s3;s2s4;s9;s10;s3s4;s13s14;s11;s12;s15;s15;s16;s16;s5;s5;s6;s6;s9;s9;s10;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6649723 0.0708252 0.0658228 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= 20910 NPrTT= 104790 LenC2= 15566 LenP2D= 47394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.18D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 279 279 279 279 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1004.92691913553 -1005.06927570549 -0.142356569968 -1005.37132513527 -0.302049429775 -1005.32935412309 0.041971012182 -1005.44246715008 -0.113113026994 -1005.44510171098 -0.002634560896 -1005.44520454438 -0.000102833401 -1005.44524699967 -0.000042455293 -1005.44520991410 0.000037085571 -1005.44522114927 -0.000011235168 -1005.44521908425 0.000002065020 -1005.44522157132 -0.000002487076 -1005.44522163903 -0.000000067704 -1005.44522164078 -0.000000001755 -1005.44522164099 -0.000000000205 -1005.44522164109 -0.000000000097 -1005.44522164 16 1.000221317295e+03 -6.205405769899e+03 2.265741003398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 610000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.76D+02 1.81D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.57D+02 3.29D+00. 162 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.26D-01 7.38D-02. 162 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.43D-04 1.74D-03. 77 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.68D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.74D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.72D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 734 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.395 -0.001 235.129 -0.001 9.753 157.111 598.417 -0.002 464.377 -0.002 29.152 264.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6849.100S 2018-03-15T11:33:50.000+01:00 -18.80709 -18.80709 -9.95162 -9.95162 -9.94909 -9.94908 -9.90762 -9.90576 -9.90575 -9.90531 -9.90529 -9.90380 -9.90250 -9.90249 -9.90050 -9.90050 -9.89578 -9.89578 -9.88923 -9.88923 -9.87983 -9.87983 -9.87806 -9.87806 -0.99492 -0.99378 -0.77693 -0.74374 -0.74129 -0.72914 -0.72418 -0.69346 -0.67751 -0.66495 -0.64407 -0.62160 -0.61945 -0.60994 -0.60993 -0.59111 -0.57268 -0.54080 -0.52670 -0.51462 -0.48821 -0.48802 -0.47025 -0.45613 -0.44678 -0.41560 -0.41064 -0.40963 -0.40192 -0.39923 -0.39849 -0.39329 -0.39069 -0.38084 -0.37739 -0.37587 -0.36081 -0.35837 -0.35679 -0.35500 -0.35129 -0.34849 -0.34692 -0.33761 -0.33492 -0.32970 -0.32746 -0.32596 -0.32374 -0.31927 -0.30398 -0.30220 -0.29706 -0.28794 -0.28548 -0.27668 -0.27599 -0.27543 -0.27529 -0.27370 -0.27286 -0.24244 -0.22575 -0.18066 -0.17347 -0.04846 -0.01984 0.01915 0.03690 0.06379 0.07022 0.07509 0.08515 0.08755 0.09190 0.09949 0.10310 0.10601 0.11087 0.11174 0.12384 0.13028 0.13075 0.13356 0.13397 0.13589 0.14144 0.14454 0.14767 0.14872 0.15130 0.15309 0.15333 0.16362 0.16540 0.16691 0.17198 0.17215 0.17548 0.17787 0.18679 0.18813 0.18938 0.19098 0.19423 0.19886 0.20513 0.20644 0.20698 0.21047 0.21278 0.21913 0.22276 0.22674 0.23428 0.24099 0.24582 0.24901 0.24978 0.25571 0.26150 0.26507 0.28089 0.28418 0.28440 0.28989 0.29723 0.29741 0.30180 0.30677 0.31480 0.32150 0.32445 0.33115 0.33243 0.33485 0.33699 0.33786 0.34271 0.34867 0.35469 0.35842 0.35974 0.36207 0.36940 0.37022 0.37470 0.37905 0.38871 0.39802 0.40410 0.41615 0.41789 0.42118 0.42206 0.42513 0.42545 0.42887 0.44174 0.44922 0.45259 0.45993 0.46319 0.46373 0.47592 0.47717 0.48110 0.49024 0.49492 0.50932 0.51102 0.51501 0.52386 0.53868 0.53886 0.56616 0.57998 0.58863 0.59987 0.60227 0.61666 0.62190 0.62862 0.66329 0.67058 0.69095 0.69953 0.71790 0.75759 0.77494 0.77554 0.78936 0.81795 0.83242 0.83981 0.84066 0.85884 0.89305 0.91120 0.91191 0.91584 0.93595 0.93882 0.95212 0.95309 0.95339 0.97129 0.98224 1.00091 1.01077 1.03746 1.04008 1.04427 1.05000 1.05619 1.05782 1.06273 1.06827 1.08419 1.08455 1.08707 1.09724 1.10522 1.11770 1.11789 1.12112 1.12922 1.13210 1.15152 1.16158 1.16516 1.18799 1.20982 1.22177 1.22451 1.25007 1.26136 1.26583 1.30144 1.30295 1.30958 1.31508 1.32570 1.35878 1.36494 1.38333 1.38975 1.41140 1.48216 1.50922 1.78446 1.81467 22.33910 22.47543 22.48176 22.51545 22.52509 22.56863 22.59075 22.61747 22.62628 22.63124 22.63158 22.63854 22.64188 22.65639 22.67802 22.68072 22.69872 22.71241 22.74165 22.75404 22.82125 22.82597 41.54825 41.57069 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 54 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277582 -0.277576 0.217608 0.217602 -0.563493 -0.563512 0.248035 0.248041 -0.390473 -0.390477 0.077678 0.077684 0.200789 0.200789 -0.025617 -0.025612 -0.624856 -0.545510 -0.801815 -0.801817 -0.716862 -0.714009 -0.714025 -0.716843 0.225274 0.233452 0.225265 0.233484 0.222219 0.205961 0.222226 0.205945 0.205158 0.205162 0.251987 0.272082 0.234717 0.225047 0.235170 0.235180 0.234706 0.225052 0.214158 0.212812 0.213188 0.218650 0.210973 0.212105 0.218650 0.210984 0.212107 0.214159 0.212790 0.213190 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.277582 -0.277576 0.217608 0.217602 -0.104767 -0.104763 0.248035 0.248041 0.037707 0.037694 0.077678 0.077684 0.200789 0.200789 0.179541 0.179549 -0.372869 -0.273428 -0.106881 -0.106879 -0.076704 -0.072280 -0.072283 -0.076704 0.00000 6.67873790e-05 7.61227262e-01 3.32429438e-01 4.00395094e+02 -9.82506531e-04 2.35129116e+02 -9.87293679e-04 9.75300835e+00 1.57110612e+02 -10.4746 -8.8371 -3.5909 -0.0013 -0.0001 0.0012 15.7495 15.9192 19.2329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4856 13.8898 19.0168 29.5830 30.5748 49.0528 91.3145 94.2748 101.5321 113.3071 126.9534 132.6376 143.5855 157.2648 173.9784 195.4013 207.1273 221.5000 222.7048 243.1093 243.6817 245.7185 252.5741 266.6837 303.4891 316.3960 349.5017 353.3377 359.7076 363.6635 389.7335 408.8244 425.6531 425.7540 470.3939 500.2474 521.1871 534.5574 589.4785 617.3045 620.2343 630.5692 692.7785 704.3881 716.3414 731.2897 745.0070 754.7005 756.2881 778.6712 793.0857 793.8336 829.9159 848.7492 871.0218 879.7618 906.5636 909.2398 929.6651 937.5449 949.4469 949.7473 959.0293 962.4714 987.8945 988.0295 997.5319 1030.7939 1031.7156 1044.1391 1044.1497 1076.0094 1095.3379 1118.2593 1118.3837 1140.5754 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