Gaussian 09 GINC-KIMIK2063 CBGUSER 000215401 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26499999999976 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,22,20,12,7,8,11,9,10,18,16,19,13,6,21,14,17,15,5,4,3,1,2/E:(3,4)(5,6)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:55O1ONNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s1s4;s5s13;s5s14;s14;s15;s17;s2s18;s20s21;s19;s19;s23;s24;s25s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s18;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24612.inp" -scrdir="/scratch/" chk=000215401.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 000215401 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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 R58 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 28 15 21 28 9 10 11 6 15 42 16 17 44 7 8 29 9 30 31 10 32 33 34 35 36 37 12 38 39 13 40 41 14 16 17 18 19 43 20 21 45 23 24 22 46 22 47 25 48 26 49 27 50 27 51 52 53 54 55 1.2204 1.383 1.4462 1.4993 1.4999 1.5003 1.4887 1.3945 1.0132 1.404 1.4071 0.9991 1.5408 1.5408 1.1279 1.5351 1.1101 1.1059 1.5357 1.1059 1.1103 1.1109 1.1133 1.1129 1.1107 1.5427 1.1121 1.1106 1.484 1.1108 1.11 1.4415 1.3918 1.4359 1.4107 1.5008 1.0759 1.4127 1.3841 1.0821 1.4009 1.4004 1.3767 1.0865 1.4323 1.0884 1.3978 1.0914 1.3978 1.0894 1.3988 1.0891 1.3991 1.0888 1.0894 1.0938 1.0935 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 9 9 10 6 6 15 16 16 17 4 4 4 7 7 8 6 6 6 9 9 30 6 6 6 10 10 32 3 3 3 7 7 34 3 3 3 8 8 36 3 3 3 12 12 38 11 11 11 13 13 40 12 12 14 13 13 17 1 1 4 5 5 13 5 5 14 14 14 21 15 15 23 17 17 22 2 2 18 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 2 2 53 53 54 2 3 3 3 4 4 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 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 27 27 27 28 28 28 28 28 28 28 10 11 11 15 42 42 17 44 44 7 8 29 8 29 29 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 16 16 17 18 18 4 19 19 13 43 43 14 20 20 21 45 45 23 24 24 22 46 46 18 22 22 21 47 47 25 48 48 26 49 49 27 50 50 27 51 51 26 52 52 53 54 55 54 55 55 117.599 110.7971 111.0873 110.6263 121.5626 116.9206 121.4835 108.3431 126.0031 125.6499 110.6278 110.4066 107.424 110.3146 108.9642 109.0317 112.8482 108.2189 110.3911 109.1012 109.8696 106.1697 112.9745 110.427 108.152 109.8346 109.0344 106.1661 109.954 112.9336 107.6981 110.2491 109.2058 106.6602 109.8965 107.7312 112.9937 109.036 110.253 106.7869 109.0453 109.0174 113.5052 108.7491 110.014 106.3871 110.5632 109.3316 110.3721 111.1725 110.1371 105.1362 126.0595 126.5348 107.4049 107.0449 133.3305 119.6245 121.4269 123.8554 114.7144 109.5928 121.6978 128.7093 107.6144 130.2825 122.1031 117.0671 119.6951 123.2373 118.6113 120.9309 120.4319 117.7413 120.7489 121.5098 125.7268 110.8023 123.4707 119.9931 121.9367 118.0702 119.6557 119.8701 120.4704 119.6375 120.2967 120.0603 120.0569 119.8744 120.0673 120.0802 119.9145 120.0047 120.1319 119.9393 119.9279 110.3625 110.3193 101.8618 111.8749 110.979 111.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 28 28 21 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 42 42 42 6 6 42 42 17 17 44 44 16 16 44 44 4 4 4 8 8 8 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 12 12 16 16 12 12 14 14 13 13 18 18 13 13 17 17 1 1 4 4 5 5 14 14 14 14 45 45 15 15 24 24 15 15 23 23 17 17 46 46 2 2 18 18 19 19 48 48 19 19 49 49 23 23 50 50 24 24 51 51 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 18 22 53 54 55 7 34 35 7 34 35 8 36 37 8 36 37 12 38 39 12 38 39 7 8 29 7 8 29 1 19 1 19 13 43 13 43 14 20 14 20 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 13 40 41 13 40 41 13 40 41 14 16 14 16 14 16 17 18 17 18 5 43 5 43 5 20 5 20 21 45 21 45 23 24 23 24 22 46 22 46 2 22 2 22 25 48 25 48 26 49 26 49 21 47 21 47 20 47 20 47 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 52 -1.6074 178.5488 -61.244 62.8964 -179.1601 -60.8347 62.7675 -179.7303 175.7757 -60.6221 56.8802 60.6722 179.3503 -62.9351 -175.6731 -56.995 60.7196 -77.9665 163.4362 45.0562 158.5461 39.9488 -78.4312 116.1242 -121.4749 -2.6969 -61.8073 60.5936 179.3716 -0.3241 -179.6841 177.5131 -1.8468 -0.0259 179.8761 -179.3386 0.5633 0.0255 179.9731 179.3413 -0.7111 72.5588 -166.6088 -50.8152 -49.8958 70.9366 -173.2698 -169.5582 -48.7258 67.0678 -72.7445 50.7023 166.4729 49.8399 173.2867 -70.9427 169.4614 -67.0918 48.6789 55.7216 -69.4337 173.6878 -64.6066 170.2382 53.3597 179.3842 54.2289 -62.6496 -55.5055 -173.3774 69.6885 -179.279 62.8491 -54.085 64.7737 -53.0982 -170.0323 -175.7903 -53.0788 62.1005 -57.0252 65.6863 -179.1344 59.1249 -178.1636 -62.9843 -79.6208 100.0192 158.7475 -21.6125 42.6263 -137.7337 179.6971 -0.4029 0.0003 179.9002 -179.6794 0.4275 0.0156 -179.8775 -0.0159 -179.9687 -179.9321 0.1151 -179.9031 -0.1385 -0.0132 179.7514 -54.7256 123.4302 124.6167 -57.2275 179.9791 0.0322 -0.0799 179.9733 -179.9461 -0.121 0.2984 -179.8766 179.0759 -0.221 0.9106 -178.3863 -178.7945 0.3498 -0.6722 178.4721 -0.0515 -179.9479 179.8949 -0.0015 -179.9935 -0.0931 0.1584 -179.9412 -0.4967 179.9307 178.7959 -0.7767 0.0198 179.7441 -179.1265 0.5978 -0.1502 -179.8103 179.4216 -0.2385 0.3902 -179.9497 -179.3338 0.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 330 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 18936 LenP2D= 56620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.35D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00297 0.00393 0.00438 0.00508 0.00547 0.00730 0.00904 0.00989 0.01066 0.01460 0.01500 0.01614 0.01640 0.01719 0.01746 0.01835 0.01865 0.01906 0.01926 0.01982 0.01997 0.02036 0.02066 0.02080 0.02088 0.02102 0.02107 0.02109 0.02114 0.02143 0.02163 0.02188 0.02229 0.02302 0.03061 0.03638 0.04061 0.04181 0.04278 0.04356 0.04502 0.04638 0.04926 0.05016 0.05352 0.05449 0.05465 0.05605 0.05775 0.06258 0.07450 0.08061 0.08154 0.08433 0.09061 0.09076 0.09300 0.09397 0.09579 0.09928 0.10573 0.12342 0.12828 0.12991 0.13769 0.14450 0.15395 0.15455 0.15763 0.15874 0.15985 0.15996 0.15998 0.16000 0.16004 0.16009 0.16018 0.16030 0.16086 0.16437 0.16582 0.19091 0.19859 0.21567 0.21956 0.21991 0.22392 0.22462 0.22841 0.23117 0.23410 0.23619 0.24432 0.24538 0.24575 0.24844 0.24973 0.25866 0.26777 0.27069 0.27694 0.28099 0.28515 0.28956 0.30255 0.30415 0.31427 0.31823 0.32187 0.32237 0.32360 0.32421 0.32525 0.32535 0.32539 0.32587 0.32713 0.32821 0.33058 0.33367 0.33475 0.33625 0.33988 0.34381 0.34445 0.34528 0.34679 0.34740 0.34888 0.34931 0.34972 0.35017 0.35145 0.35285 0.35667 0.35810 0.36562 0.37428 0.39169 0.39869 0.41562 0.41684 0.41918 0.42513 0.42835 0.43601 0.44580 0.45421 0.45614 0.45942 0.46088 0.46558 0.47540 0.48034 0.48691 0.49411 0.51199 0.85489 RFO step: Lambda=-2.03048216D-08. 1 2 3 0.00144886 0.00000127 0.00000000 0.00000077 0.00000003 0.00000003 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 R58 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 D149 D150 D151 D152 2.40889 2.66769 2.76068 2.81036 2.80064 2.80577 2.79885 2.61465 1.92932 2.64979 2.64863 1.92180 2.93141 2.91888 2.08827 2.91064 2.09099 2.08669 2.91926 2.09176 2.08852 2.12334 2.08607 2.08942 2.13077 2.93447 2.09057 2.11645 2.85211 2.08865 2.09347 2.74786 2.64008 2.71540 2.69117 2.85366 2.05767 2.67172 2.66303 2.06773 2.68010 2.68351 2.65273 2.07032 2.70218 2.06744 2.66480 2.06917 2.66923 2.07306 2.67457 2.07028 2.67250 2.07043 2.07062 2.09459 2.09485 2.07911 2.04387 1.93725 1.97030 1.95623 2.12435 2.06472 2.09003 1.90247 2.19055 2.19000 1.95251 1.92158 1.85514 1.91105 1.89353 1.92938 1.94941 1.89006 1.90701 1.90189 1.92986 1.88402 1.95487 1.92797 1.88682 1.92170 1.88754 1.88272 1.94303 1.93271 1.90045 1.91175 1.90710 1.86705 1.93959 1.89430 1.94275 1.90958 1.92113 1.85411 1.97202 1.88484 1.94895 1.88390 1.90934 1.86009 1.96051 1.88206 1.91330 1.93474 1.91061 1.85974 2.21152 2.21392 1.85756 1.87704 2.31934 2.08675 2.12243 2.12385 2.03689 1.91660 2.11357 2.25299 1.87111 2.28324 2.12882 2.06231 2.09702 2.12384 2.04774 2.15592 2.07929 2.05672 2.12664 2.09982 2.17352 1.98774 2.12193 2.10983 2.11602 2.05733 2.10313 2.05833 2.12168 2.10072 2.10830 2.07339 2.09636 2.09245 2.09437 2.09658 2.09171 2.09484 2.09009 2.09764 2.09540 1.94478 1.94549 1.83864 1.90758 1.91335 1.91283 -0.01206 3.13081 -1.06347 1.07277 -3.13707 -1.03186 1.09948 -3.13553 3.03808 -1.11376 0.93441 1.02695 3.12756 -1.12111 -3.03528 -0.93466 1.09985 -1.30074 2.90004 0.86049 2.77931 0.69691 -1.34264 1.38031 -2.77371 -0.68360 -1.66397 0.46520 2.55532 -0.03475 3.11260 3.00815 -0.12769 -0.00236 3.13210 -3.12463 0.00984 0.00190 -3.13394 3.12417 -0.01166 1.22866 -2.96014 -0.91214 -0.90653 1.18784 -3.04734 -3.01363 -0.91925 1.12875 -1.24689 0.90215 2.95845 0.90667 3.05571 -1.17117 2.99184 -1.14231 0.91399 0.97927 -1.16415 3.07902 -1.10814 3.03162 0.99161 3.10697 0.96354 -1.07647 -0.97875 -3.07030 1.18168 -3.13133 1.06031 -0.97090 1.09867 -0.99288 -3.02409 -3.13593 -0.99901 1.01905 -1.05299 1.08394 3.10200 0.96439 3.10132 -1.16381 -1.31948 1.79870 2.85687 -0.30814 0.81025 -2.35476 3.12144 -0.03160 -0.00062 3.12953 -3.12021 0.02925 0.00181 -3.13192 -0.00078 3.13568 -3.13273 0.00372 -3.12929 0.00650 -0.00024 3.13555 -0.33232 2.78580 2.80351 -0.36155 3.13250 -0.00693 -0.00261 3.14115 3.13873 -0.00424 0.00304 -3.13993 3.13980 0.00825 0.02061 -3.11095 -3.13435 -0.03568 -0.01663 3.08204 -0.00190 -3.14021 3.13757 -0.00074 -3.13739 0.00103 0.00544 -3.13933 -0.00870 3.13662 3.12248 -0.01538 0.00077 3.13090 -3.09875 0.03138 -0.00739 -3.13808 3.13047 -0.00022 0.01133 -3.14115 -3.11879 0.01192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00032 0.00030 0.00031 0.00030 0.00028 0.00030 0.00029 0.00027 0.00029 -0.00007 -0.00008 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00003 -0.00007 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00009 0.00005 0.00004 0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00050 0.00051 0.00047 0.00048 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00007 -0.00002 -0.00007 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00006 0.00002 0.00007 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00000 2.40888 2.66769 2.76068 2.81034 2.80064 2.80576 2.79885 2.61467 1.92931 2.64978 2.64863 1.92180 2.93142 2.91891 2.08826 2.91066 2.09099 2.08669 2.91926 2.09175 2.08853 2.12335 2.08607 2.08941 2.13077 2.93448 2.09057 2.11646 2.85211 2.08865 2.09347 2.74785 2.64009 2.71540 2.69117 2.85368 2.05767 2.67172 2.66302 2.06773 2.68010 2.68350 2.65273 2.07032 2.70218 2.06744 2.66480 2.06917 2.66923 2.07306 2.67457 2.07028 2.67251 2.07043 2.07062 2.09459 2.09485 2.07911 2.04385 1.93726 1.97033 1.95624 2.12437 2.06471 2.09004 1.90247 2.19055 2.19000 1.95251 1.92166 1.85505 1.91103 1.89356 1.92937 1.94943 1.89007 1.90704 1.90187 1.92984 1.88401 1.95488 1.92795 1.88683 1.92171 1.88753 1.88273 1.94302 1.93272 1.90046 1.91176 1.90710 1.86703 1.93959 1.89431 1.94275 1.90960 1.92112 1.85411 1.97203 1.88483 1.94896 1.88389 1.90934 1.86009 1.96051 1.88205 1.91331 1.93473 1.91060 1.85976 2.21154 2.21390 1.85756 1.87704 2.31935 2.08675 2.12244 2.12381 2.03692 1.91660 2.11357 2.25299 1.87111 2.28324 2.12882 2.06231 2.09702 2.12384 2.04770 2.15597 2.07928 2.05672 2.12664 2.09982 2.17351 1.98774 2.12193 2.10983 2.11602 2.05733 2.10314 2.05831 2.12168 2.10072 2.10833 2.07336 2.09636 2.09245 2.09437 2.09658 2.09171 2.09484 2.09009 2.09765 2.09540 1.94477 1.94549 1.83863 1.90758 1.91336 1.91283 -0.01208 3.13083 -1.06343 1.07281 -3.13703 -1.03186 1.09950 -3.13552 3.03804 -1.11379 0.93437 1.02694 3.12757 -1.12110 -3.03523 -0.93459 1.09992 -1.30060 2.90020 0.86065 2.77941 0.69703 -1.34252 1.38182 -2.77216 -0.68206 -1.66272 0.46648 2.55658 -0.03472 3.11265 3.00844 -0.12737 -0.00234 3.13213 -3.12463 0.00984 0.00183 -3.13397 3.12413 -0.01167 1.22876 -2.96007 -0.91205 -0.90653 1.18783 -3.04733 -3.01362 -0.91926 1.12876 -1.24695 0.90209 2.95839 0.90665 3.05569 -1.17119 2.99183 -1.14231 0.91399 0.97928 -1.16416 3.07903 -1.10814 3.03161 0.99162 3.10701 0.96357 -1.07642 -0.97873 -3.07030 1.18168 -3.13129 1.06033 -0.97088 1.09870 -0.99287 -3.02407 -3.13562 -0.99870 1.01936 -1.05269 1.08422 3.10229 0.96468 3.10160 -1.16352 -1.31956 1.79861 2.85681 -0.30820 0.81019 -2.35483 3.12136 -0.03162 -0.00069 3.12951 -3.12017 0.02928 0.00184 -3.13189 -0.00069 3.13573 -3.13269 0.00373 -3.12935 0.00647 -0.00024 3.13558 -0.33182 2.78631 2.80399 -0.36107 3.13245 -0.00696 -0.00262 3.14116 3.13876 -0.00424 0.00304 -3.13996 3.13983 0.00823 0.02063 -3.11097 -3.13442 -0.03571 -0.01669 3.08203 -0.00190 -3.14020 3.13755 -0.00076 -3.13742 0.00100 0.00545 -3.13932 -0.00869 3.13659 3.12254 -0.01536 0.00084 3.13096 -3.09873 0.03139 -0.00739 -3.13810 3.13050 -0.00020 0.01129 -3.14117 -3.11881 0.01191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009233 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.869069e-08 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 R58 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 28 15 21 28 9 10 11 6 15 42 16 17 44 7 8 29 9 30 31 10 32 33 34 35 36 37 12 38 39 13 40 41 14 16 17 18 19 43 20 21 45 23 24 22 46 22 47 25 48 26 49 27 50 27 51 52 53 54 55 1.2747 1.4117 1.4609 1.4872 1.482 1.4848 1.4811 1.3836 1.021 1.4022 1.4016 1.017 1.5512 1.5446 1.1051 1.5402 1.1065 1.1042 1.5448 1.1069 1.1052 1.1236 1.1039 1.1057 1.1276 1.5529 1.1063 1.12 1.5093 1.1053 1.1078 1.4541 1.3971 1.4369 1.4241 1.5101 1.0889 1.4138 1.4092 1.0942 1.4182 1.4201 1.4038 1.0956 1.4299 1.094 1.4102 1.095 1.4125 1.097 1.4153 1.0955 1.4142 1.0956 1.0957 1.1084 1.1085 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 9 9 10 6 6 15 16 16 17 4 4 4 7 7 8 6 6 6 9 9 30 6 6 6 10 10 32 3 3 3 7 7 34 3 3 3 8 8 36 3 3 3 12 12 38 11 11 11 13 13 40 12 12 14 13 13 17 1 1 4 5 5 13 5 5 14 14 14 21 15 15 23 17 17 22 2 2 18 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 2 2 53 53 54 2 3 3 3 4 4 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 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 27 27 27 28 28 28 28 28 28 28 10 11 11 15 42 42 17 44 44 7 8 29 8 29 29 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 16 16 17 18 18 4 19 19 13 43 43 14 20 20 21 45 45 23 24 24 22 46 46 18 22 22 21 47 47 25 48 48 26 49 49 27 50 50 27 51 51 26 52 52 53 54 55 54 55 55 117.1051 110.9963 112.8898 112.0836 121.7163 118.2995 119.75 109.0033 125.509 125.4775 111.8705 110.0986 106.2915 109.4951 108.4912 110.5456 111.6931 108.2925 109.2635 108.9705 110.573 107.9462 112.0055 110.4648 108.1067 110.1054 108.1482 107.872 111.3275 110.7363 108.8875 109.5351 109.269 106.9739 111.1302 108.5356 111.3115 109.4111 110.0727 106.2329 112.9883 107.9935 111.6665 107.9395 109.397 106.5751 112.3287 107.834 109.6238 110.8522 109.4696 106.5555 126.7108 126.8484 106.4303 107.5465 132.8884 119.5621 121.6062 121.6877 116.7053 109.8133 121.0985 129.0867 107.2065 130.8202 121.9726 118.1614 120.1506 121.6871 117.3268 123.525 119.1348 117.8414 121.8476 120.3109 124.5335 113.8891 121.5774 120.8843 121.239 117.8765 120.5005 117.9337 121.5633 120.3623 120.7965 118.7965 120.1128 119.8885 119.9984 120.1249 119.8462 120.0256 119.7533 120.1861 120.0576 111.4276 111.4683 105.3464 109.2962 109.6269 109.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 28 28 21 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 42 42 42 6 6 42 42 17 17 44 44 16 16 44 44 4 4 4 8 8 8 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 12 12 16 16 12 12 14 14 13 13 18 18 13 13 17 17 1 1 4 4 5 5 14 14 14 14 45 45 15 15 24 24 15 15 23 23 17 17 46 46 2 2 18 18 19 19 48 48 19 19 49 49 23 23 50 50 24 24 51 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 21 21 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 18 22 53 54 55 7 34 35 7 34 35 8 36 37 8 36 37 12 38 39 12 38 39 7 8 29 7 8 29 1 19 1 19 13 43 13 43 14 20 14 20 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 13 40 41 13 40 41 13 40 41 14 16 14 16 14 16 17 18 17 18 5 43 5 43 5 20 5 20 21 45 21 45 23 24 23 24 22 46 22 46 2 22 2 22 25 48 25 48 26 49 26 49 21 47 21 47 20 47 20 47 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 -0.6911 179.3822 -60.9323 61.4654 -179.7406 -59.1214 62.9956 -179.6526 174.0692 -63.8138 53.538 58.8397 179.1959 -64.2349 -173.9086 -53.5523 63.0169 -74.5272 166.1599 49.3022 159.243 39.9301 -76.9276 79.0859 -158.9217 -39.1671 -95.3382 26.6542 146.4088 -1.9908 178.3389 172.3541 -7.3162 -0.1354 179.4562 -179.0279 0.5637 0.1089 -179.5613 179.0018 -0.6684 70.3972 -169.6037 -52.2619 -51.9406 68.0584 -174.5997 -172.6681 -52.6691 64.6727 -71.4415 51.6894 169.5068 51.9484 175.0793 -67.1033 171.4196 -65.4495 52.3679 56.1082 -66.7011 176.4147 -63.4916 173.6991 56.8149 178.0163 55.207 -61.6772 -56.0784 -175.9153 67.705 -179.412 60.7511 -55.6286 62.9489 -56.888 -173.2677 -179.6758 -57.2388 58.3873 -60.3317 62.1053 177.7313 55.2556 177.6926 -66.6813 -75.6007 103.0577 163.6864 -17.6552 46.4239 -134.9177 178.8451 -1.8104 -0.0357 179.3088 -178.7749 1.6757 0.1039 -179.4455 -0.0445 179.6612 -179.4924 0.2133 -179.295 0.3723 -0.0135 179.6538 -19.0405 159.6148 160.6295 -20.7151 179.479 -0.397 -0.1495 179.9744 179.836 -0.2427 0.1741 -179.9046 179.8973 0.4724 1.1806 -178.2443 -179.5851 -2.0444 -0.9526 176.588 -0.1086 -179.9206 179.7694 -0.0425 -179.7592 0.0589 0.3117 -179.8702 -0.4987 179.715 178.905 -0.8813 0.0439 179.3875 -177.5455 1.7981 -0.4232 -179.7985 179.3629 -0.0125 0.649 -179.9749 -178.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26499999999976 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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 54 H 1S 2S 55 H 1S 2S 1 -2.9436 0.8745 -1.9801 3.6538 -179.3155 -160.4557 -158.4384 32.0551 3.2120 8.0316 -13.2456 5.6141 7.6315 32.0551 3.2120 8.0316 -350.5938 38.5886 15.6476 6.7561 56.0816 -114.3677 15.2056 18.5985 -2.9286 -12.4218 -19141.6208 -4193.6286 -1050.2336 1500.0700 790.1397 365.3877 32.9954 119.6673 -30.1135 -3764.3666 -3289.5671 -848.2664 148.9285 46.4905 107.7021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26499999999976 AuxInfo=1/0/N:28,27,25,26,23,24,22,20,12,7,8,11,9,10,18,16,19,13,6,21,14,17,15,5,4,3,1,2/E:(3,4)(5,6)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:55O1ONNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s1s4;s5s13;s5s14;s14;s15;s17;s2s18;s20s21;s19;s19;s23;s24;s25s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s18;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2490660 0.0699126 0.0588455 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= 311 312 312 312 312 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 19132 LenP2D= 57142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.52D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 310 310 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1205.27185273789 -1205.30748915885 -0.035636420958 -1205.58092184095 -0.273432682097 -1204.36064195629 1.220279884656 -1205.61888556765 -1.258243611358 -1205.73771047963 -0.118824911984 -1205.74385211316 -0.006141633526 -1205.74425799202 -0.000405878858 -1205.74449215908 -0.000234167064 -1205.74450406654 -0.000011907457 -1205.74438480776 0.000119258773 -1205.74439177380 -0.000006966031 -1205.74438694675 0.000004827042 -1205.74439369207 -0.000006745320 -1205.74439396522 -0.000000273145 -1205.74439396921 -0.000000003989 -1205.74439396934 -0.000000000135 -1205.74439396942 -0.000000000078 -1205.74439396940 0.000000000019 -1205.74439397 19 1.200566399744e+03 -7.602260857926e+03 2.798484246932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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. -1.15810440e+00 3.44044035e-01 -7.79047880e-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 55 8 8 7 7 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 1 1 0.044520579 -0.042968581 0.034480516 0.000006971 0.012515687 0.002573834 0.002802518 0.015142523 -0.012691117 0.001028822 -0.011527085 0.003720249 0.017885739 0.008367477 0.009465532 0.011133248 -0.002095522 0.001710731 -0.000737998 -0.004201265 0.009333176 0.001457462 -0.009907126 -0.002473023 -0.007663425 -0.012879502 0.004587767 -0.005996229 -0.011195105 0.005672141 0.004931304 -0.014156660 0.006109381 0.003008992 -0.005369203 0.004544895 -0.007562285 -0.000701770 0.002721641 -0.010980385 -0.008635992 -0.007496953 -0.043846559 0.034375373 -0.028569696 -0.004773828 0.008088820 -0.000584615 -0.001277468 -0.005133526 -0.002101566 0.004592189 -0.007541827 0.000967017 -0.005198330 -0.009658516 0.005070246 -0.006001768 -0.018026985 -0.006352889 -0.017452914 0.012201317 -0.005813516 0.007986355 0.006212912 0.004903602 0.004222334 -0.000451472 0.008340028 -0.005675693 -0.002663958 -0.005346068 0.004743470 0.005055432 0.007523711 -0.000749214 0.002926694 -0.010005779 0.003587047 0.009926534 -0.004825805 -0.008118696 0.011389303 -0.001624340 -0.006846856 0.012380654 -0.006825662 -0.001329153 0.001323347 -0.002544566 0.001702720 0.000915315 -0.001145965 0.001571815 0.001489526 0.000466355 -0.001961994 0.002562506 0.000106377 0.000630257 0.005728671 -0.005180757 0.004570904 0.000398269 -0.003361895 0.001423969 0.003220400 0.002659219 0.000451432 0.007291225 -0.001361207 0.001708813 -0.000119012 0.004106738 0.002454202 0.003903406 0.000171431 0.002010502 0.003095457 -0.003583209 0.000115443 0.000929965 -0.002008996 -0.000810247 0.007575980 -0.003210869 -0.000900694 -0.009026197 -0.001680154 -0.013840630 -0.005014104 -0.007399449 0.007339318 0.002040036 0.003927858 -0.005983497 0.001065923 -0.002588274 -0.000653396 0.003224230 0.000325981 0.000018073 -0.001512042 0.002154170 -0.002074353 -0.003127605 -0.002502673 0.001939630 0.002945149 0.002698958 -0.000219304 0.001152522 -0.004567610 0.001576210 0.003770827 -0.001567997 0.004297850 -0.004250467 0.007510097 0.009472711 -0.002189875 -0.002278405 0.007464038 0.001137919 0.003841405 0.044520579 0.009544572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.76173473742 -1205.76176922350 -0.000034486084 -1205.76191512740 -0.000145903898 -1205.76192023633 -0.000005108927 -1205.76191744970 0.000002786629 -1205.76192394728 -0.000006497584 -1205.76192450092 -0.000000553635 -1205.76192450634 -0.000000005420 -1205.76192450691 -0.000000000568 -1205.76192450703 -0.000000000123 -1205.76192450709 -0.000000000065 -1205.76192451 11 1.199684665504e+03 -7.606479175009e+03 2.801123245952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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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2.379234 1.754363 2.097408 2.145194 2.069327 2.160661 1.868897 2.106805 2.549931 1.961029 1.798691 2.289703 2.126926 2.065880 2.122971 2.217999 2.058728 2.366661 2.666460 2.780941 2.957493 2.181079 2.317638 2.242181 2.092862 2.102846 2.523176 2.611986 2.803735 2.340711 2.374771 2.377026 2.621241 2.447782 2.752350 2.534739 2.497104 2.447559 2.951228 2.784350 2.786114 2.688846 2.717035 2.340747 2.887400 2.901182 2.990395 2.772678 2.861624 2.922851 2.835771 2.862394 2.908055 2.913550 2.838313 2.869290 2.830412 2.895971 2.938220 3.022572 2.954631 2.801731 2.633592 2.657846 2.866342 2.638805 2.783579 2.766709 2.711134 2.830306 2.744906 2.906785 2.678589 2.738436 2.638897 2.766833 2.730013 2.726933 2.763765 2.729015 2.772036 2.825991 2.854089 2.746983 2.929809 2.845844 2.722718 2.838858 3.076093 2.928886 2.998391 3.762329 2.915977 3.051412 3.611220 4.047169 5.166917 5.372285 57.410796 57.408020 57.409834 57.409389 57.403170 57.394758 57.406139 57.407776 57.403041 57.403116 57.411102 57.405723 57.405199 57.387215 57.391012 57.388545 57.393639 57.391401 57.389561 57.398177 57.391434 57.381099 57.383699 80.072607 80.072967 80.072833 105.841194 105.843661 1.199684665504D+03 PT26625.700S 2017-11-21T13:22:29.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|54 H 1S|2S|55 H 1S|2S 1.13243 0.85927 0.96956 0.84104 1.22412 1.14491 1.04600 0.36386 0.31362 0.33290 1.13229 0.85938 0.94303 0.89382 1.10385 1.10429 1.24201 0.26561 0.31428 0.40641 1.15953 0.83071 0.83886 0.79127 0.90366 1.13613 0.93244 0.06960 0.31682 0.08878 1.15920 0.83113 0.82479 0.71781 0.96994 1.00286 1.13107 0.11084 0.21436 0.43843 1.15911 0.83118 0.82562 0.71727 1.02342 0.97806 1.12655 0.18793 0.14678 0.40379 1.17436 0.81415 0.72835 0.58132 0.90056 0.80362 0.88026 0.09356 0.06225 0.03919 1.17427 0.81416 0.72321 0.63535 0.86955 0.91600 0.88527 0.05897 0.18466 0.15912 1.17427 0.81416 0.72317 0.63437 0.88483 0.89794 0.88715 0.08934 0.16465 0.14365 1.17433 0.81418 0.73019 0.63269 0.89677 0.87145 0.86168 0.11922 0.15096 0.13248 1.17435 0.81419 0.73120 0.62615 0.85781 0.92107 0.84652 0.10333 0.20571 0.12151 1.17438 0.81410 0.73502 0.63540 0.80411 0.91524 0.89729 0.02597 0.21961 0.13752 1.17422 0.81412 0.72011 0.68152 0.86925 0.92875 0.89385 0.10028 0.24556 0.15710 1.17425 0.81396 0.74378 0.36678 0.89972 0.88854 0.84483 -0.09319 -0.20031 0.14733 1.17427 0.81375 0.74663 0.49069 0.88397 0.92225 0.83083 -0.10170 -0.05050 0.14441 1.17446 0.81397 0.79082 0.25170 0.85131 0.89050 0.78398 0.07310 0.10243 0.15645 1.17433 0.81414 0.75087 0.52186 0.82604 0.93028 0.84996 0.12392 0.22617 0.24043 1.17429 0.81396 0.75487 0.32309 0.91461 0.83621 0.85088 0.01306 -0.04225 0.17076 1.17420 0.81397 0.73759 0.54967 0.91984 0.90730 0.85396 0.23032 0.13937 0.27176 1.17432 0.81387 0.75623 0.42689 0.82382 0.87936 0.92019 0.14167 -0.03388 -0.19232 1.17431 0.81411 0.74735 0.51295 0.91293 0.91306 0.82166 0.16960 0.01805 0.23446 1.17441 0.81394 0.77377 0.30274 0.91628 0.80338 0.83245 -0.07774 0.00892 0.14009 1.17432 0.81410 0.74862 0.54640 0.88139 0.94022 0.81687 0.11624 0.10983 0.20583 1.17437 0.81399 0.75428 0.54850 0.78947 0.89216 0.94142 0.17967 0.07933 0.21714 1.17436 0.81402 0.75237 0.53722 0.80815 0.90245 0.91927 0.25380 0.15755 0.09273 1.17439 0.81413 0.75701 0.50515 0.79974 0.89962 0.92127 0.22133 0.09918 0.03056 1.17439 0.81413 0.75670 0.50100 0.79641 0.88778 0.93648 0.17289 0.02273 0.15810 1.17440 0.81415 0.75732 0.51239 0.79766 0.90695 0.91321 0.19747 0.15811 0.00133 1.17432 0.81428 0.75123 0.67697 0.76699 0.97452 0.91172 0.08707 0.22370 0.15770 0.50225 0.23031 0.51000 0.27751 0.51212 0.27515 0.51219 0.27592 0.51010 0.27829 0.51589 0.30846 0.51493 0.27011 0.51395 0.26363 0.51640 0.31357 0.51370 0.26352 0.51580 0.27786 0.50954 0.26039 0.51399 0.27395 0.49965 0.19598 0.52065 0.20342 0.50297 0.19976 0.51989 0.22626 0.51939 0.24863 0.51387 0.23225 0.51535 0.22563 0.51826 0.22746 0.51870 0.24662 0.51902 0.24762 0.51865 0.24696 0.51736 0.26243 0.51784 0.26454 0.51472 0.24318 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 55 O O N N 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 H H -0.227705 -0.264958 -0.067806 -0.400423 -0.399697 -0.077634 -0.420539 -0.413538 -0.383949 -0.401837 -0.358645 -0.584755 0.414312 0.145397 0.111277 -0.457994 0.190510 -0.597980 0.289842 -0.318483 0.311760 -0.353834 -0.390347 -0.411920 -0.222387 -0.220595 -0.232984 -0.538508 0.267443 0.212492 0.212734 0.211886 0.211610 0.175653 0.214962 0.222421 0.170026 0.222778 0.206343 0.230070 0.212052 0.304371 0.275933 0.297267 0.253858 0.231973 0.253882 0.259020 0.254281 0.234674 0.233363 0.234387 0.220213 0.217619 0.242107 0.00000 -9.99615 -9.95165 -9.94307 -9.93840 -9.93065 -9.92726 -9.92637 -9.92377 -9.92056 -9.91706 -9.91701 -9.91677 -9.91663 -9.91365 -9.91015 -9.90574 -9.90172 -9.90048 -9.89667 -9.89625 -9.89576 -9.89557 -9.88915 -0.95535 -0.93843 -0.89217 -0.85005 -0.83429 -0.78467 -0.76011 -0.73134 -0.71750 -0.69059 -0.68467 -0.68310 -0.67312 -0.67021 -0.64615 -0.62514 -0.60139 -0.57640 -0.56828 -0.55539 -0.55317 -0.54218 -0.53168 -0.53017 -0.50309 -0.49996 -0.48408 -0.48168 -0.45526 -0.44781 -0.43594 -0.43393 -0.42351 -0.41545 -0.40821 -0.40690 -0.40467 -0.40341 -0.39906 -0.39198 -0.38740 -0.38376 -0.38122 -0.37408 -0.36379 -0.36311 -0.35642 -0.35078 -0.34870 -0.34668 -0.34085 -0.33430 -0.32652 -0.32021 -0.31835 -0.31290 -0.31143 -0.30690 -0.30557 -0.30146 -0.29332 -0.28113 -0.27875 -0.27068 -0.25014 -0.23786 -0.23610 -0.23167 -0.21284 -0.19725 -0.18018 -0.17158 -0.16459 -0.07084 -0.04625 -0.04046 0.00185 0.01179 0.02704 0.04364 0.04814 0.05432 0.07578 0.08479 0.08920 0.09394 0.09621 0.10132 0.10479 0.10909 0.11280 0.11816 0.12224 0.12470 0.12609 0.12910 0.12984 0.13509 0.13644 0.14810 0.15047 0.15256 0.15464 0.16130 0.16233 0.16394 0.17082 0.17365 0.17502 0.18148 0.18323 0.18706 0.19045 0.19531 0.19940 0.20138 0.20350 0.20809 0.21004 0.21188 0.22077 0.22161 0.22818 0.23232 0.23919 0.24436 0.24553 0.25263 0.25737 0.26233 0.26413 0.27023 0.27293 0.27901 0.27921 0.28411 0.29325 0.29591 0.29703 0.29968 0.30414 0.31373 0.32418 0.32866 0.33220 0.33447 0.33660 0.34538 0.34869 0.35065 0.35190 0.35809 0.36135 0.36425 0.36909 0.37181 0.37285 0.37393 0.38217 0.38427 0.38735 0.39119 0.39375 0.40029 0.40258 0.40668 0.41422 0.41560 0.41774 0.42634 0.42690 0.42907 0.43309 0.44055 0.44616 0.45200 0.45446 0.46615 0.46862 0.47177 0.48157 0.48332 0.48770 0.49667 0.50517 0.51307 0.52156 0.52907 0.53552 0.54794 0.56031 0.56359 0.57501 0.58251 0.58621 0.59076 0.60389 0.60876 0.61484 0.62254 0.63198 0.65429 0.65697 0.66244 0.67182 0.68496 0.69217 0.70233 0.71459 0.74198 0.75722 0.77532 0.78561 0.78982 0.79419 0.80362 0.82375 0.83093 0.83269 0.84119 0.86366 0.86697 0.88332 0.88992 0.90246 0.90846 0.92686 0.93292 0.94536 0.95143 0.96205 0.96522 0.97313 0.97583 0.97841 0.98887 0.99442 1.01547 1.03545 1.03686 1.04717 1.05249 1.05493 1.06587 1.06802 1.08613 1.09664 1.10429 1.11611 1.13157 1.13486 1.14001 1.14329 1.15745 1.15871 1.17305 1.18442 1.21535 1.22104 1.23626 1.24129 1.26108 1.26489 1.27993 1.29151 1.29847 1.31795 1.33799 1.38250 1.41369 1.45775 1.46132 1.47608 1.49481 1.50418 1.59874 1.72819 1.80720 22.28529 22.32162 22.48661 22.49841 22.51854 22.52178 22.54712 22.57417 22.58373 22.58796 22.59279 22.60145 22.62637 22.65864 22.66069 22.66576 22.67267 22.68498 22.68728 22.72325 22.75262 22.76842 22.81256 31.50093 31.51538 31.55689 41.57231 41.58020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N 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 H H -0.286662 -0.271401 -0.058596 -0.414094 -0.401392 -0.054192 -0.433489 -0.460522 -0.373801 -0.390787 -0.347367 -0.573890 0.401006 0.134626 0.164264 -0.448996 0.210209 -0.572764 0.259190 -0.322141 0.306360 -0.347499 -0.353540 -0.358818 -0.224203 -0.238436 -0.228124 -0.536644 0.269059 0.211644 0.240826 0.210341 0.218060 0.180488 0.213151 0.225971 0.150410 0.216434 0.198849 0.224721 0.211270 0.300350 0.268663 0.302332 0.246186 0.227845 0.247151 0.275204 0.214539 0.231579 0.228598 0.231829 0.218291 0.215848 0.242065 0.00000 -8.62224091e-01 -2.16738765e-01 -1.43466096e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1916 -0.5509 -3.6465 4.2900 -165.6987 -157.6660 -163.9774 27.3848 -4.3069 7.8749 -3.2514 4.7814 -1.5300 27.3848 -4.3069 7.8749 -290.2146 4.5244 -12.2762 42.7802 8.3727 -146.2625 6.5614 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-0.000006388 0.000002766 -0.000001856 0.000001031 -0.000000532 -0.000001031 0.000001037 -0.000000482 0.000001558 -0.000001551 -0.000001426 -0.000001879 0.000005781 -0.000000380 -0.000004470 0.000002776 -0.000000219 0.000002396 0.000001467 0.000000204 -0.000004233 -0.000005341 0.000001958 -0.000000444 0.000000632 -0.000001224 0.000002935 -0.000000462 -0.000001494 -0.000002874 0.000002062 0.000000479 0.000001556 -0.000000143 0.000000160 0.000000479 -0.000004544 -0.000000576 -0.000000615 0.000001581 -0.000000261 0.000001206 0.000000326 -0.000000163 0.000000857 -0.000001832 0.000003298 0.000000413 0.000000844 0.000002456 0.000002254 0.000000390 -0.000001442 0.000001713 0.000001318 -0.000003082 0.000003195 -0.000000378 -0.000000285 0.000001549 -0.000000742 -0.000000247 -0.000000204 0.000000587 -0.000000362 0.000002366 0.000000888 0.000001108 -0.000000128 0.000006112 -0.000002431 -0.000000384 0.000000975 -0.000001503 0.000001801 -0.000000240 -0.000001913 0.000001274 0.000000624 0.000000129 -0.000000789 -0.000000514 -0.000002087 -0.000000715 -0.000000556 -0.000001140 -0.000001641 -0.000000675 0.000002296 -0.000000339 -0.000001002 -0.000001768 -0.000001688 -0.000001649 0.000003186 -0.000000995 -0.000001335 -0.000000234 -0.000001451 -0.000000464 0.000000022 -0.000002487 -0.000001004 0.000000082 -0.000001513 -0.000000370 0.000000006 -0.000001944 -0.000001797 0.000000419 -0.000003225 350.26499999999976 AuxInfo=1/0/N:28,27,25,26,23,24,22,20,12,7,8,11,9,10,18,16,19,13,6,21,14,17,15,5,4,3,1,2/E:(3,4)(5,6)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:55O1ONNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s1s4;s5s13;s5s14;s14;s15;s17;s2s18;s20s21;s19;s19;s23;s24;s25s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s18;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000215401 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26499999999976 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,22,20,12,7,8,11,9,10,18,16,19,13,6,21,14,17,15,5,4,3,1,2/E:(3,4)(5,6)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:55O1ONNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s1s4;s5s13;s5s14;s14;s15;s17;s2s18;s20s21;s19;s19;s23;s24;s25s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s18;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15714.inp" -scrdir="/scratch/" chk=000215401-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 000215401 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000059 0.000010 0.085019 0.023352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.590073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2399.9093550097 334 780 334 101 101 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 55 55 55 1.00e+00 60 F C23H27N3O2 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 0 350.26499999999976 AuxInfo=1/0/N:28,27,25,26,23,24,22,20,12,7,8,11,9,10,18,16,19,13,6,21,14,17,15,5,4,3,1,2/E:(3,4)(5,6)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:55O1ONNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s1s4;s5s13;s5s14;s14;s15;s17;s2s18;s20s21;s19;s19;s23;s24;s25s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s18;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2490660 0.0699126 0.0588455 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= 24753 NPrTT= 125919 LenC2= 19132 LenP2D= 57142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.52D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 309 310 310 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1205.30510544819 -1205.44992224752 -0.144816799324 -1205.53022516904 -0.080302921522 -1204.72098612641 0.809239042625 -1205.68943672993 -0.968450603514 -1205.75290084397 -0.063464114044 -1205.76125219238 -0.008351348409 -1205.76158502361 -0.000332831228 -1205.76179852777 -0.000213504160 -1205.76180368881 -0.000005161046 -1205.76191451558 -0.000110826765 -1205.76192276606 -0.000008250482 -1205.76191484546 0.000007920605 -1205.76192481297 -0.000009967510 -1205.76192518221 -0.000000369240 -1205.76192518818 -0.000000005969 -1205.76192518828 -0.000000000108 -1205.76192518832 -0.000000000033 -1205.76192518835 -0.000000000033 -1205.76192519 19 1.199684638844e+03 -7.606479170564e+03 2.801123251522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523208 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= 630000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 6.15D+02 1.31D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.68D+02 2.38D+00. 165 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 8.80D-01 8.86D-02. 165 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 4.44D-04 1.91D-03. 100 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 7.47D-08 1.93D-05. 8 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 7.73D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 3.81D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 771 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.336 -38.069 314.790 30.379 -1.886 211.169 460.138 -76.561 602.878 93.769 -2.984 422.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9732.900S 2017-11-24T00:28:28.000+01:00 -18.78073 -18.72536 -14.03912 -14.02212 -13.98932 -9.99615 -9.95165 -9.94307 -9.93840 -9.93065 -9.92726 -9.92637 -9.92377 -9.92056 -9.91706 -9.91701 -9.91677 -9.91664 -9.91365 -9.91015 -9.90574 -9.90172 -9.90048 -9.89667 -9.89625 -9.89576 -9.89557 -9.88915 -0.95535 -0.93843 -0.89217 -0.85005 -0.83429 -0.78467 -0.76011 -0.73134 -0.71750 -0.69059 -0.68467 -0.68310 -0.67312 -0.67021 -0.64615 -0.62514 -0.60139 -0.57640 -0.56828 -0.55539 -0.55317 -0.54218 -0.53168 -0.53017 -0.50309 -0.49996 -0.48408 -0.48168 -0.45526 -0.44781 -0.43593 -0.43393 -0.42350 -0.41545 -0.40821 -0.40690 -0.40467 -0.40341 -0.39906 -0.39198 -0.38740 -0.38376 -0.38122 -0.37408 -0.36379 -0.36311 -0.35642 -0.35078 -0.34870 -0.34668 -0.34085 -0.33430 -0.32652 -0.32021 -0.31835 -0.31290 -0.31143 -0.30690 -0.30557 -0.30146 -0.29332 -0.28113 -0.27875 -0.27068 -0.25014 -0.23786 -0.23610 -0.23167 -0.21284 -0.19725 -0.18018 -0.17158 -0.16459 -0.07084 -0.04625 -0.04046 0.00185 0.01179 0.02705 0.04364 0.04814 0.05432 0.07578 0.08479 0.08919 0.09393 0.09621 0.10131 0.10479 0.10909 0.11280 0.11816 0.12224 0.12470 0.12609 0.12910 0.12984 0.13509 0.13644 0.14810 0.15047 0.15256 0.15464 0.16130 0.16233 0.16394 0.17082 0.17365 0.17502 0.18147 0.18323 0.18706 0.19045 0.19531 0.19940 0.20138 0.20350 0.20808 0.21004 0.21188 0.22077 0.22161 0.22818 0.23232 0.23919 0.24436 0.24554 0.25263 0.25737 0.26233 0.26412 0.27023 0.27293 0.27901 0.27921 0.28411 0.29325 0.29591 0.29703 0.29968 0.30415 0.31373 0.32418 0.32866 0.33220 0.33447 0.33660 0.34538 0.34869 0.35065 0.35189 0.35809 0.36135 0.36425 0.36908 0.37181 0.37285 0.37392 0.38217 0.38426 0.38734 0.39119 0.39374 0.40029 0.40258 0.40668 0.41422 0.41560 0.41774 0.42634 0.42690 0.42907 0.43309 0.44055 0.44616 0.45200 0.45446 0.46615 0.46862 0.47177 0.48157 0.48332 0.48770 0.49667 0.50517 0.51307 0.52156 0.52907 0.53552 0.54794 0.56031 0.56359 0.57501 0.58251 0.58621 0.59076 0.60389 0.60876 0.61484 0.62254 0.63198 0.65429 0.65697 0.66245 0.67182 0.68495 0.69216 0.70232 0.71459 0.74198 0.75721 0.77532 0.78562 0.78982 0.79419 0.80362 0.82375 0.83093 0.83269 0.84119 0.86366 0.86697 0.88332 0.88991 0.90246 0.90846 0.92686 0.93292 0.94536 0.95143 0.96205 0.96522 0.97312 0.97583 0.97841 0.98887 0.99442 1.01547 1.03545 1.03685 1.04717 1.05249 1.05493 1.06587 1.06801 1.08613 1.09664 1.10429 1.11611 1.13157 1.13486 1.14001 1.14329 1.15745 1.15871 1.17305 1.18443 1.21535 1.22104 1.23626 1.24129 1.26107 1.26489 1.27994 1.29151 1.29847 1.31795 1.33800 1.38250 1.41369 1.45775 1.46132 1.47607 1.49481 1.50418 1.59874 1.72819 1.80720 22.28529 22.32162 22.48661 22.49841 22.51854 22.52178 22.54712 22.57417 22.58373 22.58795 22.59279 22.60145 22.62637 22.65864 22.66069 22.66576 22.67267 22.68498 22.68728 22.72325 22.75262 22.76842 22.81257 31.50093 31.51538 31.55690 41.57231 41.58020 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 55 O O N N 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 H H -0.286658 -0.271403 -0.058570 -0.414081 -0.401401 -0.054185 -0.433512 -0.460525 -0.373810 -0.390827 -0.347344 -0.573909 0.400997 0.134609 0.164250 -0.448989 0.210225 -0.572747 0.259173 -0.322135 0.306366 -0.347508 -0.353539 -0.358820 -0.224195 -0.238433 -0.228125 -0.536647 0.269056 0.211642 0.240832 0.210346 0.218071 0.180484 0.213162 0.225979 0.150414 0.216434 0.198843 0.224727 0.211274 0.300345 0.268662 0.302332 0.246181 0.227840 0.247153 0.275209 0.214546 0.231576 0.228600 0.231831 0.218292 0.215847 0.242066 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 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.286658 -0.271403 -0.058570 -0.113736 -0.099069 0.214871 0.018962 -0.032108 0.019836 -0.014434 0.067933 -0.137908 0.400997 0.134609 0.164250 -0.180327 0.210225 -0.326567 0.259173 -0.094294 0.306366 -0.100355 -0.078330 -0.144274 0.007381 -0.009833 0.003706 0.139559 0.00000 8.62299634e-01 -2.30215988e-01 1.43252821e+00 2.99336209e+02 -3.80685142e+01 3.14790273e+02 3.03785403e+01 -1.88610212e+00 2.11168753e+02 -1.5376 -1.5209 0.0002 0.0007 0.0010 3.2596 9.7467 15.6548 23.6141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6812 14.3051 23.0370 29.0361 47.7683 53.8793 69.3347 81.9283 87.9422 115.3766 134.8621 150.0871 161.2678 172.2467 188.1714 211.0482 235.7658 246.5803 253.7042 259.0091 295.8838 311.2572 352.2703 357.5038 377.3702 384.3625 401.7921 409.5504 419.1517 426.3475 429.6467 478.0887 480.5280 482.3871 489.1497 506.0925 519.5578 528.2449 579.2199 597.1507 614.8226 646.5046 658.2706 663.1287 689.0318 694.9622 705.3320 742.0871 749.1771 772.9522 783.3650 791.2095 794.4662 802.0397 804.5512 813.6237 823.1216 840.4561 854.8574 883.6319 904.8592 906.7857 933.0728 934.1136 959.0109 983.2925 989.5174 990.9304 995.8259 1004.9073 1005.2948 1011.7524 1025.9911 1038.1466 1054.9216 1058.9111 1081.1981 1087.9229 1097.4263 1104.9107 1113.3095 1125.2865 1133.7490 1135.6325 1150.8251 1154.7652 1168.6348 1172.8284 1184.0588 1189.9557 1195.1172 1229.8203 1244.6448 1247.9111 1252.3126 1259.6342 1286.5000 1288.1528 1297.2233 1307.8420 1310.5129 1316.1533 1320.0151 1333.1885 1343.0226 1345.4979 1360.5495 1373.0503 1384.3029 1393.4551 1395.3324 1422.0313 1431.3779 1436.9628 1445.0840 1457.1504 1460.2294 1462.4747 1464.0451 1464.3712 1471.1319 1474.4351 1478.0356 1479.0130 1484.1363 1490.7471 1560.8248 1567.6773 1594.7793 1602.8092 1611.1291 1633.3058 2773.5129 2819.3917 2860.4913 2950.4517 2981.9293 2996.2947 3003.3986 3020.0180 3026.5138 3032.5744 3033.7488 3046.5722 3053.5629 3063.0423 3073.8709 3116.8668 3119.2286 3130.7001 3135.7603 3143.6302 3151.6342 3157.0394 3168.5321 3170.8466 3218.1235 3541.2444 3615.9957 5.9398 5.0568 5.0090 4.2187 4.1139 6.1759 3.3279 3.9813 3.5527 3.6338 4.9398 3.9012 2.6430 4.2537 3.8255 3.0400 3.9770 1.2000 3.1173 2.8765 3.4322 3.9509 2.5126 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