Gaussian 09 GINC-KIMIK2025 CBGUSER 000132997 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 496.1678731999997 0 1 AuxInfo=1/0/N:13,30,15,17,22,23,27,28,9,10,14,11,12,21,24,19,29,18,25,26,20,16,8,2,1,7,6,5,3,4/E:(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1/rA:59IFO1ONNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s8;s5;s14;s3s6;s15;s16;s17;s4s18;s18;s19;s19;s20;s1s21;s7s24s25;s22;s23;s2s27s28;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s6;s15;s15;s17;s17;s21;s22;s23;s24;s27;s28;s7;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27035.inp" -scrdir="/scratch/" chk=000132997.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000132997 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 59 127 19 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 1 1 126.9004000 18.9984033 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 1.0078250 1.0078250 5 1 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 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 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 R59 R60 R61 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 27 27 28 28 30 30 30 25 29 16 20 30 11 12 14 8 16 44 26 55 56 9 10 13 11 31 32 12 33 34 35 36 37 38 39 40 41 15 42 43 17 45 46 18 19 47 48 20 21 22 23 24 25 49 27 50 28 51 26 52 26 29 53 29 54 57 58 59 2.0958 1.3393 1.2282 1.3629 1.426 1.468 1.4682 1.4627 1.4549 1.3803 1.0146 1.4134 1.0112 1.0113 1.5411 1.5397 1.5352 1.5331 1.0999 1.0941 1.5324 1.0975 1.0987 1.0928 1.0977 1.0978 1.0969 1.0965 1.0937 1.0964 1.5279 1.0974 1.0979 1.5307 1.094 1.0977 1.4856 1.5074 1.0978 1.0977 1.3803 1.3811 1.387 1.3868 1.395 1.3949 1.0862 1.395 1.0862 1.3951 1.0862 1.395 1.0878 1.3949 1.3947 1.0859 1.3949 1.086 1.0947 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 11 11 12 8 8 16 26 26 55 6 6 6 9 9 10 8 8 8 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 5 5 5 10 10 37 8 8 8 39 39 40 5 5 5 15 15 42 14 14 14 17 17 45 3 3 6 15 15 15 19 19 47 16 16 20 17 17 22 4 4 18 18 18 25 19 19 27 19 19 28 20 20 26 1 1 21 7 7 24 22 22 29 23 23 29 2 2 27 4 4 4 57 57 58 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 30 30 30 30 12 14 14 16 44 44 55 56 56 9 10 13 10 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 17 45 46 45 46 46 6 18 18 19 47 48 47 48 48 20 21 21 22 23 23 18 24 24 25 49 49 27 50 50 28 51 51 26 52 52 21 26 26 24 25 25 29 53 53 29 54 54 27 28 28 57 58 59 58 59 59 117.0096 111.1908 110.4858 110.5047 122.05 117.2272 120.3687 120.2554 119.6846 120.0579 110.191 109.7488 108.1851 109.3364 109.5655 109.7984 112.8356 108.6065 113.069 107.7271 108.8518 105.3509 112.5056 110.5293 109.6732 109.0961 108.3257 106.5085 111.2678 112.0959 111.2212 104.465 109.968 107.556 111.0496 111.0054 109.6977 110.1117 107.823 107.0179 110.7856 113.337 111.0694 106.3862 107.4202 107.5447 110.3283 109.543 111.1703 108.3398 110.1296 107.2364 111.1037 111.9653 110.137 106.2428 110.0246 107.2282 125.2618 119.2396 115.4889 111.7155 110.1613 110.0793 109.4323 109.5611 105.7129 119.7902 118.1042 122.1056 119.4274 119.4208 121.1517 121.9153 119.1378 118.9468 118.9369 121.9185 119.1 119.4264 121.1201 119.4535 119.4208 121.1373 119.4419 120.0074 119.5739 120.4187 117.8343 122.1603 120.0054 118.155 121.847 119.9979 119.9978 120.0194 119.9828 119.9996 120.0166 119.9838 120.0023 119.9939 120.0038 110.9568 108.247 110.3377 108.61 109.9893 108.6334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 30 30 20 20 20 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 16 16 16 44 44 44 8 8 44 44 55 55 56 56 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 10 10 10 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 5 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 3 3 6 6 15 15 47 47 48 48 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 4 4 18 18 18 18 49 49 19 19 50 50 19 19 51 51 20 20 52 52 1 1 21 21 22 22 53 53 23 23 54 54 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 20 20 30 30 30 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 16 16 16 16 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 18 24 57 58 59 9 35 36 9 35 36 10 37 38 10 37 38 15 42 43 15 42 43 9 10 13 9 10 13 3 18 3 18 24 25 24 25 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 39 40 41 39 40 41 39 40 41 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 17 45 46 17 45 46 17 45 46 19 47 48 19 47 48 19 47 48 20 21 20 21 22 23 22 23 22 23 4 24 4 24 25 49 25 49 27 50 27 50 28 51 28 51 26 52 26 52 1 26 1 26 29 53 29 53 29 54 29 54 7 25 7 25 7 24 7 24 2 28 2 28 2 27 2 27 -89.9932 90.138 57.8952 176.9795 -64.2698 59.0661 175.6374 -63.9072 -177.8483 -61.277 59.1784 -59.7456 63.1043 -178.832 177.1796 -59.9705 58.0932 61.406 -179.4132 -61.0763 -175.1104 -55.9296 62.4073 -60.002 179.5425 59.7584 126.8115 6.3561 -113.4281 0.0096 -178.8442 172.9864 -5.8673 0.3224 -179.7899 179.7989 -0.3134 -71.1544 169.481 52.9301 49.5488 -69.8158 173.6333 169.9248 50.5602 -65.9907 70.8324 -51.3956 -168.5326 -50.14 -172.368 70.4951 -170.3734 67.3986 -49.7384 172.6278 -67.8739 53.327 -67.2193 52.279 173.4799 52.8749 172.3732 -66.4259 -54.7099 -175.8593 68.9795 65.1623 -55.9871 -171.1483 178.9172 57.7678 -57.3934 56.0105 -67.3534 176.2158 179.0449 55.681 -60.7498 -65.3961 171.24 54.8092 179.1346 -62.249 56.9631 59.2252 177.8416 -62.9463 -57.7742 60.8422 -179.9457 178.4614 56.6106 -59.5811 56.4529 -65.3978 178.4104 -59.3019 178.8474 62.6556 -28.9474 151.081 149.98 -29.9916 90.0043 -89.9897 -147.726 32.2801 -32.2509 147.7552 0.1294 179.9985 -179.9001 -0.0311 179.9865 -2.4656 0.0156 177.5635 179.9764 -0.1266 -0.0298 179.8672 -179.9824 0.1218 0.0237 -179.8721 179.8887 -0.0587 0.016 -179.9314 179.9111 0.0151 2.293 -177.603 0.0158 179.9827 -179.8829 0.084 -0.0036 -179.9772 179.8939 -0.0797 179.9038 0.0139 -0.1493 179.9608 0.1934 -179.9209 -179.9153 -0.0296 -179.9954 0.0038 0.0377 -179.9631 179.9893 -0.0099 -0.0372 179.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 338 354 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 59 59 59 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= 28203 NPrTT= 141948 LenC2= 21283 LenP2D= 63459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 2.88D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00310 0.00376 0.00470 0.00545 0.00586 0.00698 0.00797 0.00968 0.01007 0.01067 0.01316 0.01515 0.01522 0.01607 0.01712 0.01891 0.01948 0.01966 0.02044 0.02144 0.02155 0.02156 0.02156 0.02157 0.02159 0.02165 0.02178 0.02201 0.02206 0.02213 0.02221 0.02246 0.02300 0.02526 0.03442 0.03660 0.03759 0.03927 0.04130 0.04196 0.04256 0.04761 0.04787 0.04874 0.04992 0.05000 0.05481 0.05552 0.05586 0.05604 0.05741 0.05807 0.05856 0.07280 0.07709 0.08140 0.08176 0.08335 0.09060 0.09156 0.09236 0.09314 0.09515 0.09602 0.09935 0.10789 0.12076 0.12542 0.12827 0.13025 0.13438 0.14074 0.15153 0.15395 0.15565 0.15790 0.15923 0.15986 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16016 0.16021 0.16109 0.16265 0.16584 0.18660 0.19515 0.21437 0.21922 0.21970 0.22001 0.22690 0.22931 0.23555 0.23899 0.23973 0.24573 0.24611 0.24915 0.24986 0.25000 0.25082 0.25118 0.25786 0.27250 0.27674 0.27869 0.28272 0.29191 0.29288 0.29706 0.30103 0.31772 0.33692 0.33721 0.33831 0.33858 0.33924 0.33934 0.33943 0.33952 0.33953 0.33976 0.34028 0.34049 0.34084 0.34129 0.34311 0.34344 0.34368 0.34393 0.34478 0.34505 0.34642 0.34876 0.35098 0.35235 0.35254 0.35281 0.35284 0.35387 0.35603 0.37293 0.38893 0.39787 0.41901 0.42315 0.42396 0.43065 0.43154 0.44493 0.45327 0.45754 0.45766 0.46465 0.46466 0.46925 0.47127 0.47663 0.47979 0.48535 0.49714 0.51881 0.54987 0.71901 0.90184 RFO step: Lambda=-3.16107711D-08. 1 2 0.00123874 0.00000078 0.00000047 0.00000002 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 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4.08324 2.66897 2.41151 2.63668 2.77971 2.81000 2.80079 2.80377 2.82516 2.62046 1.93208 2.61870 1.91929 1.92365 2.94081 2.93445 2.92556 2.90848 2.09066 2.08530 2.91335 2.09605 2.08822 2.08508 2.12149 2.12762 2.09064 2.08884 2.08356 2.08990 2.91436 2.09486 2.12462 2.93710 2.09087 2.09098 2.84880 2.87515 2.09376 2.09384 2.70728 2.69351 2.68229 2.68235 2.66926 2.64423 2.06853 2.66960 2.07198 2.67016 2.07205 2.68247 2.06909 2.70373 2.65501 2.06723 2.65477 2.06727 2.08105 2.08057 2.09235 2.12759 1.93824 1.97223 1.94019 2.19543 2.04564 2.04193 2.10307 2.10488 2.07503 1.92910 1.87092 1.91661 1.88293 1.93430 1.92877 1.96585 1.87788 1.90982 1.89959 1.92012 1.88859 1.97246 1.92287 1.87872 1.91759 1.89368 1.87538 1.94775 1.89984 1.93305 1.89870 1.91528 1.86705 1.94419 1.93989 1.89247 1.92168 1.90624 1.85680 1.92407 1.92199 1.93122 1.89687 1.89020 1.89872 1.98599 1.87412 1.94162 1.89136 1.90521 1.86046 1.94665 1.93626 1.90069 1.89419 1.91880 1.86556 2.14244 2.14648 1.99311 1.96228 1.89827 1.89811 1.92007 1.91924 1.86301 2.19407 2.03933 2.04013 2.10697 2.11035 2.06534 2.22398 1.96103 2.09795 2.13949 2.06529 2.07669 2.11911 2.08451 2.07957 2.11864 2.08541 2.07913 2.14118 2.04849 2.09326 2.07351 2.10075 2.10871 2.10613 2.13849 2.03850 2.06079 2.12704 2.09535 2.06105 2.12661 2.09551 2.07073 2.07100 2.14144 1.92939 1.82424 1.93698 1.94361 1.91161 1.91688 -0.30679 2.81197 1.39600 -2.79406 -0.72873 1.01143 3.10720 -1.12797 -3.07770 -0.98193 1.06609 -1.00570 1.14431 -3.10382 3.06568 -1.06749 0.96756 1.18650 -3.00368 -0.97416 -2.90368 -0.81067 1.21885 -0.99188 -3.03971 1.14753 2.17125 0.12342 -1.97253 -0.10233 2.98915 3.01777 -0.17394 0.03584 -3.11794 -3.12736 0.00205 -1.13507 3.05459 1.00646 0.90534 -1.18818 3.04687 3.01908 0.92555 -1.12258 1.17236 -0.98014 -3.02007 -0.90547 -3.05798 1.18528 -3.02265 1.10803 -0.93190 3.13234 -1.05794 1.04183 -1.01452 1.07838 -3.10503 1.07192 -3.11836 -1.01858 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0.00009 0.00010 -0.00012 -0.00011 -0.00012 -0.00010 -0.00009 -0.00010 -0.00016 -0.00015 -0.00016 -0.00069 -0.00070 -0.00064 -0.00062 -0.00064 -0.00058 -0.00065 -0.00066 -0.00060 0.00023 0.00024 0.00022 0.00020 0.00022 0.00020 0.00019 0.00020 0.00018 -0.00032 -0.00039 -0.00047 -0.00054 -0.00049 -0.00053 -0.00050 -0.00054 -0.00050 -0.00053 -0.00001 -0.00002 0.00006 0.00005 0.00003 0.00007 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00008 -0.00002 -0.00007 -0.00011 -0.00002 -0.00015 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 0.00002 0.00010 0.00014 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 4.08323 2.66897 2.41150 2.63666 2.77970 2.81001 2.80082 2.80384 2.82515 2.62042 1.93208 2.61873 1.91929 1.92365 2.94079 2.93450 2.92554 2.90853 2.09068 2.08533 2.91338 2.09607 2.08822 2.08508 2.12153 2.12766 2.09065 2.08885 2.08358 2.08990 2.91435 2.09487 2.12467 2.93712 2.09088 2.09100 2.84894 2.87519 2.09377 2.09385 2.70723 2.69354 2.68232 2.68237 2.66936 2.64427 2.06855 2.66962 2.07199 2.67019 2.07206 2.68247 2.06909 2.70375 2.65503 2.06724 2.65478 2.06728 2.08108 2.08061 2.09235 2.12755 1.93823 1.97224 1.94004 2.19539 2.04566 2.04195 2.10304 2.10487 2.07508 1.92909 1.87097 1.91657 1.88295 1.93427 1.92876 1.96593 1.87790 1.90980 1.89957 1.92009 1.88856 1.97253 1.92288 1.87873 1.91755 1.89365 1.87537 1.94778 1.89982 1.93307 1.89866 1.91530 1.86705 1.94424 1.93983 1.89244 1.92172 1.90625 1.85678 1.92403 1.92202 1.93121 1.89688 1.89023 1.89872 1.98607 1.87404 1.94160 1.89134 1.90523 1.86048 1.94664 1.93630 1.90068 1.89416 1.91878 1.86560 2.14244 2.14648 1.99312 1.96229 1.89826 1.89812 1.92006 1.91923 1.86303 2.19404 2.03935 2.04013 2.10694 2.11039 2.06533 2.22396 1.96106 2.09795 2.13953 2.06532 2.07662 2.11911 2.08452 2.07955 2.11864 2.08541 2.07913 2.14118 2.04846 2.09329 2.07349 2.10080 2.10867 2.10614 2.13847 2.03852 2.06080 2.12705 2.09534 2.06105 2.12661 2.09552 2.07073 2.07101 2.14144 1.92940 1.82424 1.93702 1.94359 1.91167 1.91680 -0.30667 2.81209 1.39533 -2.79476 -0.72950 1.01139 3.10711 -1.12806 -3.07795 -0.98222 1.06578 -1.00565 1.14441 -3.10380 3.06584 -1.06728 0.96769 1.18580 -3.00441 -0.97492 -2.90451 -0.81154 1.21795 -0.99202 -3.03989 1.14733 2.17038 0.12250 -1.97346 -0.10263 2.98900 3.01821 -0.17335 0.03580 -3.11793 -3.12741 0.00204 -1.13532 3.05431 1.00621 0.90517 -1.18839 3.04669 3.01889 0.92533 -1.12277 1.17260 -0.97990 -3.01982 -0.90526 -3.05777 1.18550 -3.02242 1.10826 -0.93165 3.13243 -1.05786 1.04193 -1.01447 1.07842 -3.10497 1.07198 -3.11831 -1.01852 -0.98241 -3.07882 1.16718 1.09859 -0.99782 -3.03500 -3.11816 1.06862 -0.96857 0.97953 -1.18084 3.06952 3.13498 0.97461 -1.05822 -1.10265 3.02017 0.98734 3.03902 -1.13029 0.91834 0.95585 3.06972 -1.16483 -1.06387 1.05001 3.09864 3.13228 1.00145 -1.02122 0.99404 -1.13679 3.12372 -1.04076 3.11159 1.08892 -0.74853 2.23882 2.44316 -0.85267 1.53371 -1.57238 -2.63105 0.54605 -0.58395 2.59315 -0.20285 2.96317 3.09304 -0.02412 -2.98144 0.09649 0.01982 3.09775 -3.10601 0.03932 0.00097 -3.13688 3.10548 -0.04064 -0.00144 3.13563 -3.11484 0.00225 0.00577 3.12287 3.12223 0.00350 0.04470 -3.07404 0.00061 -3.13746 3.13848 0.00041 0.00030 3.13774 -3.13678 0.00066 -3.13556 0.01751 0.03114 -3.09898 0.01291 -3.14038 3.13129 -0.02200 -3.13905 -0.00183 -0.00091 3.13630 3.13860 0.00139 0.00108 -3.13613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.006074 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.018783e-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 R59 R60 R61 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 27 27 28 28 30 30 30 25 29 16 20 30 11 12 14 8 16 44 26 55 56 9 10 13 11 31 32 12 33 34 35 36 37 38 39 40 41 15 42 43 17 45 46 18 19 47 48 20 21 22 23 24 25 49 27 50 28 51 26 52 26 29 53 29 54 57 58 59 2.1608 1.4124 1.2761 1.3953 1.471 1.487 1.4821 1.4837 1.495 1.3867 1.0224 1.3858 1.0156 1.018 1.5562 1.5528 1.5481 1.5391 1.1063 1.1035 1.5417 1.1092 1.105 1.1034 1.1226 1.1259 1.1063 1.1054 1.1026 1.1059 1.5422 1.1085 1.1243 1.5542 1.1064 1.1065 1.5075 1.5215 1.108 1.108 1.4326 1.4253 1.4194 1.4194 1.4125 1.3993 1.0946 1.4127 1.0964 1.413 1.0965 1.4195 1.0949 1.4308 1.405 1.0939 1.4048 1.094 1.1012 1.101 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 11 11 12 8 8 16 26 26 55 6 6 6 9 9 10 8 8 8 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 5 5 5 10 10 37 8 8 8 39 39 40 5 5 5 15 15 42 14 14 14 17 17 45 3 3 6 15 15 15 19 19 47 16 16 20 17 17 22 4 4 18 18 18 25 19 19 27 19 19 28 20 20 26 1 1 21 7 7 24 22 22 29 23 23 29 2 2 27 4 4 4 57 57 58 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 30 30 30 30 12 14 14 16 44 44 55 56 56 9 10 13 10 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 17 45 46 45 46 46 6 18 18 19 47 48 47 48 48 20 21 21 22 23 23 18 24 24 25 49 49 27 50 50 28 51 51 26 52 52 21 26 26 24 25 25 29 53 53 29 54 54 27 28 28 57 58 59 58 59 59 121.9017 111.0533 113.0002 111.165 125.7889 117.2064 116.9939 120.4972 120.6008 118.8907 110.5291 107.1958 109.8134 107.884 110.827 110.5102 112.6349 107.5944 109.4245 108.8386 110.015 108.208 113.0134 110.1726 107.6429 109.8698 108.4996 107.4516 111.5978 108.8531 110.7558 108.7874 109.7374 106.9743 111.3941 111.1477 108.4307 110.104 109.2194 106.3868 110.2413 110.1221 110.651 108.6827 108.3005 108.7884 113.7887 107.3789 111.2468 108.367 109.1605 106.5963 111.5349 110.9392 108.9013 108.5289 109.9392 106.8888 122.753 122.9844 114.1968 112.4301 108.7627 108.7538 110.0121 109.9645 106.7425 125.7108 116.8449 116.8909 120.7204 120.9141 118.3352 127.4246 112.3588 120.2039 122.5838 118.3321 118.9854 121.4159 119.4334 119.1503 121.389 119.4851 119.1254 122.6804 117.3696 119.9352 118.8032 120.364 120.8199 120.6725 122.5263 116.7977 118.0745 121.8706 120.0546 118.0896 121.8459 120.0641 118.644 118.6598 122.6957 110.5462 104.5215 110.9806 111.3606 109.5274 109.8294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 30 30 20 20 20 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 16 16 16 44 44 44 8 8 44 44 55 55 56 56 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 10 10 10 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 5 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 3 3 6 6 15 15 47 47 48 48 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 4 4 18 18 18 18 49 49 19 19 50 50 19 19 51 51 20 20 52 52 1 1 21 21 22 22 53 53 23 23 54 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 20 20 30 30 30 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 16 16 16 16 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 18 24 57 58 59 9 35 36 9 35 36 10 37 38 10 37 38 15 42 43 15 42 43 9 10 13 9 10 13 3 18 3 18 24 25 24 25 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 39 40 41 39 40 41 39 40 41 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 17 45 46 17 45 46 17 45 46 19 47 48 19 47 48 19 47 48 20 21 20 21 22 23 22 23 22 23 4 24 4 24 25 49 25 49 27 50 27 50 28 51 28 51 26 52 26 52 1 26 1 26 29 53 29 53 29 54 29 54 7 25 7 25 7 24 7 24 2 28 2 28 2 27 2 -17.5777 161.1137 79.9849 -160.0881 -41.7533 57.9504 178.0293 -64.6279 -176.3393 -56.2604 61.0823 -57.6225 65.5642 -177.8359 175.6506 -61.1627 55.4371 67.9812 -172.0983 -55.8152 -166.3686 -46.4481 69.835 -56.8306 -174.1626 65.7484 124.4033 7.0714 -113.0176 -5.8628 171.2656 172.9056 -9.966 2.0533 -178.6447 -179.1846 0.1174 -65.0348 175.0149 57.6658 51.8724 -68.0778 174.5731 172.9803 53.0301 -64.3191 67.1715 -56.158 -173.0374 -51.8797 -175.2093 67.9114 -173.1849 63.4855 -53.3938 179.4697 -60.6157 59.6926 -58.1278 61.7868 -177.9049 61.4168 -178.6686 -58.3603 -56.2915 -176.409 66.8682 62.9376 -57.1799 -173.9027 -178.6603 61.2222 -55.5007 56.13 -67.6506 175.8774 179.6268 55.8462 -60.6258 -63.1679 173.0515 56.5795 174.1624 -64.7207 52.6539 54.8019 175.9188 -66.7067 -60.918 60.1989 177.5734 179.4533 57.3648 -58.5246 56.9425 -65.146 178.9646 -59.6422 178.2693 62.3799 -42.8692 128.2975 140.0099 -48.8235 87.9034 -90.0604 -150.7191 31.3172 -33.4293 148.6069 -11.6222 169.7781 177.2148 -1.3849 -170.8261 5.5242 1.1374 177.4877 -177.959 2.255 0.0562 -179.7297 177.9289 -2.3309 -0.0824 179.6578 -178.4657 0.1337 0.3319 178.9313 178.8968 0.2016 2.5693 -176.1258 0.0346 -179.7635 179.8211 0.023 0.0164 179.7796 -179.7247 0.0385 -179.6544 1.0049 1.7809 -177.5598 0.734 -179.9385 179.4088 -1.2637 -179.8547 -0.1055 -0.0528 179.6964 179.8296 0.0805 0.0621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 496.1678731999997 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-1.66443 -0.84350 -0.01536 0.37224 0.41739 -0.27560 -0.14303 0.26971 0.11020 -0.08433 0.04178 -0.05316 0.10203 0.27381 -0.05911 0.02448 -0.13165 0.05005 -0.11087 0.07439 -0.17645 -0.06301 0.03940 -0.30749 0.01096 0.06957 -0.00450 -0.00734 -0.14633 0.13966 0.06307 0.06063 -0.01437 0.02267 0.00621 0.34032 0.00011 -0.01117 -0.00917 0.00123 -0.00084 0.03175 -0.06045 -0.18967 -0.00341 0.00049 0.03497 -0.00015 -0.01294 0.01718 -0.01530 0.02173 0.00205 0.00360 0.00097 0.00520 -0.01962 -0.01251 0.01214 -0.00028 -0.01783 -0.00461 -0.00606 0.00143 0.01429 0.03383 0.00001 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -4.4961 -0.4183 4.5419 6.4046 -180.2710 -182.0248 -198.9652 13.7448 6.3426 4.0567 6.8160 5.0622 -11.8782 13.7448 6.3426 4.0567 -364.1680 92.1013 -91.8203 -11.5779 23.1809 21.8849 80.6002 40.4938 -41.8554 6.8639 -24908.3858 -4686.7142 -2607.5243 938.1195 1612.7791 -367.4602 319.5732 329.3383 378.4602 -4400.7820 -4917.1921 -1162.3570 137.5724 59.8168 -193.8130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.1678731999997 AuxInfo=1/0/N:13,30,15,17,22,23,27,28,9,10,14,11,12,21,24,19,29,18,25,26,20,16,8,2,1,7,6,5,3,4/E:(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1/rA:59IFO1ONNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s8;s5;s14;s3s6;s15;s16;s17;s4s18;s18;s19;s19;s20;s1s21;s7s24s25;s22;s23;s2s27s28;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s6;s15;s15;s17;s17;s21;s22;s23;s24;s27;s28;s7;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1357825 0.0473179 0.0384061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 329 329 330 330 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 28203 NPrTT= 141948 LenC2= 21297 LenP2D= 63452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 3.30D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 328 328 328 329 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1317.52888270095 -1317.05906762242 0.469815078532 -1317.43618827112 -0.377120648695 -1317.17530335909 0.260884912026 -1318.08062893183 -0.905325572740 -1318.07975309169 0.000875840141 -1318.09006918058 -0.010316088884 -1318.09167734640 -0.001608165822 -1318.09203590701 -0.000358560613 -1318.09212147898 -0.000085571968 -1318.09214116670 -0.000019687719 -1318.09214317149 -0.000002004787 -1318.09214348336 -0.000000311872 -1318.09214349678 -0.000000013427 -1318.09214349912 -0.000000002341 -1318.09214349947 -0.000000000348 -1318.09214349957 -0.000000000096 -1318.09214350 17 1.305631399456e+03 -8.572250357588e+03 3.197643474251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409619 IEndB= 409619 NGot= 939524096 MDV= 939260358 LenX= 939260358 LenY= 939131036 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. -1.76888494e+00 -1.64590597e-01 1.78693086e+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 53 9 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 1 1 0.002811230 -0.013113106 0.014148545 0.040463078 -0.005496357 -0.032308722 0.018784191 0.029651592 -0.052291458 -0.000215174 -0.003951027 -0.031506808 0.002490662 0.003571303 0.002904526 -0.000000547 -0.006198622 0.004710736 0.013685508 0.014408788 -0.001642724 0.003694884 0.017207333 -0.012316876 0.010961257 0.001100584 0.002008396 0.002195458 -0.003759469 0.001082836 -0.008879710 0.015847554 -0.010621279 -0.000064435 0.013151707 -0.002623375 -0.001066927 0.013346809 -0.001194669 0.011303146 0.010151048 -0.007035299 0.004180701 -0.008224455 0.005291372 -0.012964520 -0.022469392 0.036009106 0.004856502 -0.001576711 0.004321933 0.031972382 0.027777126 0.011013146 -0.024920142 0.000997594 0.024562893 -0.021741767 -0.017834356 0.000385441 -0.004555601 -0.019945851 0.011722122 0.011755703 0.005936321 -0.002703108 0.003402490 -0.006923475 -0.011049957 -0.003182475 0.009340344 -0.011689216 0.014514808 0.006080602 0.006840034 -0.036522748 -0.039402361 0.005178890 0.014754390 0.010426804 0.000366940 0.000584158 -0.011646768 -0.013839955 -0.035947463 0.004620536 0.028561673 -0.006442358 0.012000532 0.000803892 0.002195603 0.005275207 0.002197004 -0.008286818 -0.001989049 -0.002221983 -0.007191733 0.001033898 0.003990332 0.001760435 0.002717330 -0.003359160 0.007841355 -0.002579676 0.001022841 -0.006729401 -0.013572399 0.001285152 -0.008233567 -0.014434712 0.003248480 0.004934432 -0.000245695 0.004940276 0.004842445 0.004800566 0.001805520 -0.000874991 -0.005661259 -0.004457630 -0.005017552 0.000758366 0.004987949 0.000690393 0.002936583 0.006461338 -0.005265067 -0.014845818 0.001676565 -0.003885211 -0.002604357 0.003024649 -0.003489817 -0.000353072 -0.005841111 0.000747359 0.005343886 -0.000162517 -0.005221210 -0.005005393 0.000123370 0.001425816 0.003375440 0.006254677 0.004452379 0.001082591 0.001022274 -0.000701565 0.003438657 0.004988776 -0.005077902 -0.003405077 0.000701379 -0.003650755 -0.000581049 -0.002911702 0.006367099 0.002906155 -0.000933669 0.001827590 -0.004095308 -0.005384386 -0.002628957 -0.000977873 -0.001674282 -0.000765812 -0.004776991 0.003455101 0.002266446 0.006176954 0.006853384 0.001657479 0.000860550 -0.005216225 -0.009895153 -0.000653082 0.005034564 0.052291458 0.012037480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.13686253835 -1318.13687414708 -0.000011608731 -1318.13687404779 0.000000099286 -1318.13687419182 -0.000000144027 -1318.13687420358 -0.000000011764 -1318.13687420568 -0.000000002093 -1318.13687420557 0.000000000101 -1318.13687420577 -0.000000000196 -1318.13687421 8 1.303604244703e+03 -8.513465254377e+03 3.169296830237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409619 IEndB= 409619 NGot= 939524096 MDV= 939260358 LenX= 939260358 LenY= 939131036 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.268018 -18.789923 -18.728970 -14.023255 -14.020955 -13.992142 -10.001618 -9.986881 -9.976867 -9.973252 -9.953218 -9.951058 -9.937338 -9.927159 -9.925237 -9.921978 -9.921010 -9.920190 -9.917441 -9.917348 -9.916194 -9.915916 -9.915894 -9.906432 -9.905893 -9.904764 -9.897368 -9.888177 -9.881810 -1.095343 -0.965608 -0.940179 -0.858358 -0.853687 -0.837474 -0.790996 -0.779954 -0.737787 -0.723072 -0.705800 -0.689202 -0.688864 -0.686012 -0.676466 -0.652474 -0.641346 -0.616929 -0.602426 -0.586275 -0.575340 -0.568386 -0.566546 -0.551318 -0.535088 -0.525963 -0.521461 -0.499985 -0.492271 -0.486632 -0.479456 -0.468941 -0.445986 -0.442714 -0.432025 -0.426473 -0.421377 -0.419723 -0.409304 -0.404671 -0.403632 -0.401973 -0.394800 -0.393655 -0.391982 -0.387305 -0.385593 -0.381724 -0.372654 -0.364301 -0.360324 -0.356215 -0.352387 -0.349826 -0.345100 -0.342066 -0.333089 -0.329183 -0.325877 -0.322880 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1.216420 1.221850 1.226405 1.233189 1.263810 1.288051 1.296130 1.328324 1.336268 1.369486 1.381283 1.420637 1.426435 1.446527 1.466826 1.506903 1.522947 1.614054 1.759557 1.783546 1.931595 13.407295 22.287010 22.300696 22.478212 22.500109 22.503489 22.538555 22.555352 22.560820 22.571322 22.598462 22.600684 22.607199 22.629123 22.648251 22.665242 22.670856 22.675727 22.677959 22.686093 22.697225 22.706568 22.766915 22.792967 31.487811 31.530155 31.559871 41.559265 41.596872 52.995070 37.168034 29.116423 29.117083 22.044812 22.046487 22.048861 15.956542 15.957780 15.956472 15.957215 15.961291 15.956399 15.957996 15.957881 15.953763 15.958074 15.955591 15.953299 15.954419 15.954770 15.957584 15.954381 15.955835 15.953268 15.956933 15.955972 15.957274 15.955909 15.955640 3.673379 2.531409 2.449214 1.842747 1.810492 1.933505 1.533105 1.599183 1.494854 1.529360 1.451358 1.614025 1.558122 1.523776 1.647826 1.181795 1.513420 1.347986 1.608955 1.662370 1.374278 1.444525 1.462098 1.563968 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1.555203 1.698899 1.514300 1.413550 1.278694 1.426688 1.545972 1.599017 1.856188 1.703446 1.414557 1.715682 1.396331 1.288293 1.707880 1.634095 1.459165 1.351707 1.693647 1.654451 1.750581 1.768337 1.808906 1.309408 1.678700 1.716079 1.609546 1.816889 1.913346 1.678424 1.824114 1.805056 1.718421 1.880704 1.540460 1.625568 1.935848 1.993925 1.996885 2.081824 2.198880 1.968438 2.221329 1.839057 1.832496 2.318952 2.146162 1.877083 1.697213 1.866833 2.037072 2.364201 2.237965 2.038933 2.097148 2.252469 1.915595 1.959772 1.789004 1.993630 2.208256 2.291573 2.134975 2.500179 2.130145 1.990362 2.024482 1.936529 1.903349 1.912643 2.300885 2.173923 1.992842 2.026562 2.498031 2.463050 2.440226 2.943138 2.725547 2.522289 2.547775 2.251534 2.303318 2.062567 2.323222 1.766216 2.249219 2.015026 2.246319 2.225374 2.233955 1.392262 2.393458 2.714901 2.499139 2.662071 2.702424 2.806087 2.693411 2.661000 2.814823 2.747204 2.784062 3.248649 2.849649 2.995309 2.866332 2.697499 2.979719 2.760771 2.939763 2.858417 2.852905 2.931763 2.997713 2.930852 2.910678 2.965198 2.772637 2.877070 2.854516 2.792274 2.868210 2.772489 2.799964 2.801797 2.643516 2.696006 2.775888 2.970391 2.844995 2.680294 2.664130 2.775520 2.734543 2.689043 2.681328 2.736515 2.781012 2.674988 2.661470 2.740944 2.699729 2.731071 2.773007 2.827705 2.935268 2.760536 2.736802 2.755829 2.723816 2.787109 2.892339 2.817506 3.038131 2.849237 2.979039 3.471918 2.954410 3.048217 3.933459 3.998327 5.252010 5.380117 6.423432 2.922997 57.404451 57.405525 57.409784 57.406692 57.393130 57.394742 57.412092 57.408085 57.400097 57.410682 57.392212 57.401077 57.403667 57.389950 57.380355 57.391643 57.389853 57.380457 57.395081 57.389005 57.379596 57.383104 57.379904 80.070897 80.072217 80.072524 105.841615 105.843110 135.434968 1.303604244703D+03 PT19459.200S Sun Jul 9 09:13:11 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.03547 0.97297 1.04026 0.94357 0.86124 0.80275 0.64659 0.52794 0.03633 0.02876 0.01988 1.13092 0.86137 1.02366 0.90573 1.23802 1.41255 1.29634 0.38716 0.49136 0.42571 1.13242 0.85922 0.96734 0.85561 1.15679 1.18004 1.07731 0.39243 0.37436 0.22931 1.13216 0.85958 0.93179 0.89090 1.27287 1.08060 1.13474 0.37631 0.21236 0.35386 1.15939 0.83081 0.83316 0.75664 0.97432 1.13931 0.91068 0.10527 0.29872 0.01844 1.15912 0.83106 0.81719 0.75129 1.08319 1.06590 0.98040 0.34793 0.29931 0.12906 1.15904 0.83138 0.81104 0.76424 1.02998 1.04055 1.08066 0.31872 0.31813 0.35807 1.17436 0.81402 0.73569 0.44076 0.84814 0.81630 0.90123 -0.02160 -0.07581 -0.06722 1.17422 0.81410 0.72013 0.66369 0.87535 0.90154 0.91275 0.11565 0.15086 0.18891 1.17424 0.81408 0.72146 0.65976 0.90544 0.90436 0.87450 0.17714 0.19040 0.12879 1.17425 0.81414 0.72933 0.62889 0.91901 0.90877 0.83495 0.13389 0.16967 0.07542 1.17428 0.81413 0.73132 0.61339 0.85353 0.91811 0.88256 0.10249 0.15241 0.14937 1.17421 0.81420 0.72453 0.70855 0.90633 0.88048 0.94335 0.20719 0.17072 0.25038 1.17429 0.81412 0.73441 0.60783 0.86514 0.87947 0.91006 0.06203 0.16496 0.14588 1.17425 0.81414 0.72711 0.61180 0.87052 0.90803 0.90124 0.09368 0.15301 0.15884 1.17440 0.81390 0.78581 0.22300 0.82672 0.85726 0.85883 0.14825 0.09739 0.06473 1.17421 0.81413 0.72036 0.68730 0.88648 0.91279 0.89921 0.11736 0.19353 0.17338 1.17418 0.81372 0.74879 0.43409 0.89624 0.89367 0.88888 -0.03200 0.03093 -0.00696 1.17434 0.81390 0.75702 0.36551 0.89595 0.85752 0.86021 -0.12715 -0.07256 -0.06358 1.17434 0.81378 0.77065 0.28892 0.92366 0.86224 0.79113 0.02599 0.05976 0.05228 1.17432 0.81388 0.75107 0.53654 0.90124 0.87192 0.87183 0.21289 0.03661 0.13815 1.17434 0.81402 0.75217 0.52914 0.89667 0.86805 0.87505 0.06147 0.20930 0.21627 1.17434 0.81402 0.75194 0.52891 0.90855 0.86682 0.86485 0.19722 0.17636 0.11356 1.17424 0.81402 0.74444 0.54543 0.90740 0.88530 0.87870 0.26087 0.18661 0.18151 1.17434 0.81393 0.72433 0.80242 0.91178 0.86277 0.82091 0.24872 0.27761 0.10285 1.17440 0.81399 0.76997 0.26989 0.85738 0.83606 0.88691 -0.15756 -0.02683 -0.25708 1.17432 0.81411 0.75006 0.52664 0.92471 0.86204 0.86141 0.17868 0.17477 0.11855 1.17432 0.81411 0.74998 0.52775 0.89147 0.86904 0.88747 0.06803 0.19778 0.20538 1.17440 0.81402 0.78030 0.26713 0.79187 0.92099 0.82237 0.02469 0.04049 0.06233 1.17431 0.81431 0.74887 0.66957 0.88129 0.80287 0.97444 0.13884 0.10486 0.21932 0.51550 0.27140 0.51285 0.21952 0.51758 0.27728 0.51408 0.25474 0.52296 0.25662 0.51986 0.28301 0.52153 0.30800 0.52025 0.25681 0.51541 0.26974 0.50988 0.21355 0.51472 0.28069 0.52090 0.26214 0.52085 0.29693 0.50004 0.19039 0.52178 0.25158 0.51559 0.25069 0.51776 0.27459 0.51850 0.27448 0.51898 0.22798 0.51979 0.23277 0.51979 0.23198 0.51407 0.23248 0.51555 0.23346 0.51546 0.23306 0.49676 0.19303 0.49172 0.19867 0.51871 0.25981 0.51652 0.24077 0.52003 0.27162 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 56 57 58 59 I F 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 H H 0.084233 -0.172825 -0.224835 -0.245164 -0.026731 -0.464457 -0.711821 0.434130 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5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.03657 0.96749 0.95146 0.91132 0.97005 0.68541 0.61280 0.72087 0.03330 0.03134 0.02881 1.13098 0.86133 1.02528 0.91690 1.18743 1.41010 1.31897 0.39391 0.50401 0.46143 1.13250 0.85919 0.96707 0.88030 1.14145 1.19099 1.04968 0.41840 0.39872 0.24989 1.13229 0.85942 0.94203 0.89666 1.19998 0.99708 1.24024 0.39794 0.17693 0.42732 1.15942 0.83082 0.83162 0.76477 0.99375 1.10928 0.90161 0.14389 0.28942 0.02946 1.15919 0.83105 0.81924 0.76570 1.06628 1.05809 0.97597 0.32616 0.30776 0.13635 1.15902 0.83139 0.81232 0.75805 1.02226 0.98325 1.15229 0.28936 0.22321 0.46010 1.17444 0.81402 0.73517 0.46475 0.82193 0.81154 0.89495 -0.01655 -0.05611 -0.04849 1.17426 0.81412 0.72096 0.66169 0.87662 0.88867 0.90882 0.11788 0.12539 0.18130 1.17428 0.81410 0.72089 0.66656 0.90528 0.89322 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0.51000 0.23778 0.50992 0.23731 0.49406 0.19216 0.48743 0.19728 0.50609 0.21210 0.51409 0.25892 0.51287 0.27638 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 56 57 58 59 I F 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 H H 0.050575 -0.210336 -0.288199 -0.269896 -0.054037 -0.445791 -0.691264 0.404348 -0.469715 -0.528097 -0.377997 -0.380545 -0.738989 -0.323896 -0.404397 0.156398 -0.562433 0.163307 0.512191 0.205986 -0.290691 -0.378191 -0.381957 -0.569333 -0.659234 0.740120 -0.367302 -0.366618 0.309996 -0.530300 0.205756 0.255861 0.205760 0.225815 0.217284 0.188957 0.164171 0.219589 0.210233 0.261090 0.203662 0.202482 0.176206 0.315048 0.221215 0.224432 0.207604 0.204685 0.255331 0.238047 0.239581 0.249876 0.252225 0.252772 0.313778 0.315291 0.281814 0.226988 0.210745 0.00000 -1.30292253e+00 -6.90285693e-03 1.72929185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3117 -0.0175 4.3954 5.5034 -205.3707 -175.0783 -199.4941 14.6231 3.2566 5.2325 -12.0563 18.2361 -6.1798 14.6231 3.2566 5.2325 -339.2082 89.0852 -79.0406 -63.7911 46.2227 76.5412 76.0105 56.5387 -30.5232 6.0857 -25978.3412 -5512.9928 -1850.5372 1508.3994 878.2376 361.7597 278.5943 -102.3124 387.8283 -4258.6288 -4582.6786 -1273.2972 158.8754 -87.1478 -40.4701 0 -1318.1368742 8.027E-9 1.303E-5 -8.9635917,13.5580954,-4.5945037,10.8719051,2.4212275,3.8902514 C01 [X(C23H29F1I1N3O2)] -1.3029225 -0.0069029 1.7292919 @ 0.000002647 0.000002080 0.000003857 -0.000009065 0.000001284 0.000011497 -0.000002124 0.000014984 -0.000035199 -0.000007131 -0.000054704 0.000020135 -0.000005500 0.000014062 -0.000000785 -0.000040360 0.000007342 -0.000026047 0.000001115 -0.000017255 0.000011329 0.000002239 0.000000571 -0.000018738 -0.000009937 0.000007161 0.000008066 0.000003698 0.000009407 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-0.000008886 0.000002823 0.000001668 0.000002826 -0.000000906 0.000003481 -0.000004926 -0.000005020 -0.000005366 -0.000004590 -0.000010065 -0.000001897 -0.000002754 -0.000007014 0.000001465 0.000006217 0.000000237 -0.000008103 -0.000003355 0.000002286 0.000010797 -0.000003828 -0.000002293 0.000000545 -0.000005033 0.000002238 -0.000001514 0.000007180 0.000000029 -0.000000913 0.000000881 -0.000000193 0.000001771 0.000004471 0.000004188 0.000003597 -0.000000903 0.000007811 0.000000535 0.000006471 0.000001884 -0.000000661 -0.000000799 0.000004476 -0.000004187 0.000003474 0.000000589 0.000002870 0.000004300 0.000001805 0.000001243 -0.000003313 0.000004209 0.000002410 0.000001227 0.000000685 0.000003872 0.000003307 0.000008268 0.000014455 -0.000008702 -0.000008751 -0.000004857 -0.000007924 -0.000005441 -0.000008369 -0.000003375 -0.000003641 496.1678731999997 AuxInfo=1/0/N:13,30,15,17,22,23,27,28,9,10,14,11,12,21,24,19,29,18,25,26,20,16,8,2,1,7,6,5,3,4/E:(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1/rA:59IFO1ONNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s8;s5;s14;s3s6;s15;s16;s17;s4s18;s18;s19;s19;s20;s1s21;s7s24s25;s22;s23;s2s27s28;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s6;s15;s15;s17;s17;s21;s22;s23;s24;s27;s28;s7;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000132997 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H29FIN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 496.1678731999997 0 1 AuxInfo=1/0/N:13,30,15,17,22,23,27,28,9,10,14,11,12,21,24,19,29,18,25,26,20,16,8,2,1,7,6,5,3,4/E:(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1/rA:59IFO1ONNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s8;s5;s14;s3s6;s15;s16;s17;s4s18;s18;s19;s19;s20;s1s21;s7s24s25;s22;s23;s2s27s28;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s6;s15;s15;s17;s17;s21;s22;s23;s24;s27;s28;s7;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28167.inp" -scrdir="/scratch/" chk=000132997-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 000132997 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 59 127 19 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 1 1 126.9004000 18.9984033 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 1.0078250 1.0078250 5 1 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 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 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| 0.000588 0.000102 0.075015 0.022531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.897355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2722.4273187283 359 831 359 110 110 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 59 59 59 1.00e+00 60 F C23H29FIN3O2 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 0 0 0 0 496.1678731999997 AuxInfo=1/0/N:13,30,15,17,22,23,27,28,9,10,14,11,12,21,24,19,29,18,25,26,20,16,8,2,1,7,6,5,3,4/E:(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1/rA:59IFO1ONNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s8;s5;s14;s3s6;s15;s16;s17;s4s18;s18;s19;s19;s20;s1s21;s7s24s25;s22;s23;s2s27s28;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s6;s15;s15;s17;s17;s21;s22;s23;s24;s27;s28;s7;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1357825 0.0473179 0.0384061 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= 28203 NPrTT= 141948 LenC2= 21297 LenP2D= 63452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 3.30D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 331 332 332 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1317.62226829736 -1317.11809122101 0.504177076353 -1317.53477443362 -0.416683212608 -1316.88232452782 0.652449905801 -1318.12750295070 -1.245178422879 -1318.12756432120 -0.000061370500 -1318.13568412268 -0.008119801485 -1318.13656850018 -0.000884377501 -1318.13665757932 -0.000089079139 -1318.13667036348 -0.000012784154 -1318.13667527891 -0.000004915436 -1318.13667684909 -0.000001570173 -1318.13667727658 -0.000000427497 -1318.13667729538 -0.000000018800 -1318.13667729987 -0.000000004485 -1318.13667730039 -0.000000000526 -1318.13667730038 0.000000000011 -1318.13667730045 -0.000000000070 -1318.13667730 18 1.303605172351e+03 -8.513467573861e+03 3.169298405481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 410215 IEndB= 410215 NGot= 939524096 MDV= 939259762 LenX= 939259762 LenY= 939130440 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. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523143 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 620000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 6.24D+02 1.29D+01. AX will form 180 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 1.64D+02 2.21D+00. 177 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 7.74D-01 9.87D-02. 177 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 4.27D-04 1.94D-03. 108 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 5.47D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 8.18D-12 3.26D-07. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 3.51D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 831 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.375 2.412 341.906 21.920 -1.517 226.481 563.770 32.743 609.300 48.988 -17.072 443.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13291.900S Sun Jul 9 10:09:08 2017 -24.26802 -18.78991 -18.72897 -14.02325 -14.02094 -13.99214 -10.00161 -9.98688 -9.97686 -9.97323 -9.95320 -9.95104 -9.93733 -9.92716 -9.92523 -9.92198 -9.92099 -9.92018 -9.91744 -9.91734 -9.91617 -9.91590 -9.91588 -9.90642 -9.90588 -9.90476 -9.89736 -9.88815 -9.88179 -1.09534 -0.96560 -0.94018 -0.85834 -0.85368 -0.83748 -0.79099 -0.77994 -0.73778 -0.72307 -0.70578 -0.68920 -0.68886 -0.68600 -0.67646 -0.65245 -0.64134 -0.61691 -0.60242 -0.58627 -0.57533 -0.56838 -0.56654 -0.55132 -0.53508 -0.52596 -0.52146 -0.49998 -0.49226 -0.48662 -0.47945 -0.46893 -0.44598 -0.44271 -0.43201 -0.42647 -0.42137 -0.41971 -0.40930 -0.40466 -0.40363 -0.40197 -0.39479 -0.39365 -0.39198 -0.38731 -0.38559 -0.38171 -0.37264 -0.36429 -0.36032 -0.35621 -0.35239 -0.34983 -0.34509 -0.34206 -0.33309 -0.32918 -0.32587 -0.32286 -0.31970 -0.31496 -0.30719 -0.30507 -0.30337 -0.30021 -0.29951 -0.29047 -0.28110 -0.27675 -0.27458 -0.27014 -0.24873 -0.24374 -0.23731 -0.21678 -0.21569 -0.20237 -0.19661 -0.18363 -0.16896 -0.07407 -0.05314 -0.04892 -0.04160 -0.03762 0.00028 0.01286 0.03422 0.04047 0.04607 0.04885 0.05694 0.06411 0.07690 0.08311 0.08616 0.08854 0.09308 0.09502 0.09964 0.10240 0.10791 0.11026 0.11641 0.11795 0.11948 0.12780 0.13129 0.13693 0.13859 0.13955 0.14525 0.14932 0.15454 0.15492 0.15720 0.15958 0.16499 0.16844 0.16925 0.17070 0.17841 0.18173 0.18550 0.18701 0.18918 0.19420 0.20040 0.20358 0.20715 0.20732 0.21093 0.21648 0.22264 0.22792 0.22980 0.23344 0.23718 0.23973 0.24372 0.24813 0.25983 0.26277 0.26592 0.27737 0.28065 0.28371 0.28610 0.29025 0.29231 0.29628 0.29882 0.30479 0.30709 0.31318 0.31807 0.32101 0.32384 0.33202 0.33469 0.33613 0.34259 0.34920 0.35291 0.35500 0.35705 0.36195 0.36818 0.37043 0.37215 0.37602 0.37679 0.38097 0.38973 0.39370 0.39584 0.39848 0.40096 0.40340 0.40389 0.40752 0.41258 0.41804 0.42345 0.42686 0.43163 0.43294 0.43618 0.45016 0.45908 0.45944 0.46314 0.46503 0.47081 0.48973 0.49320 0.49708 0.50672 0.50948 0.51212 0.51369 0.52178 0.52337 0.53228 0.53873 0.55190 0.56400 0.58011 0.58223 0.60203 0.60778 0.61567 0.62010 0.63052 0.63187 0.64027 0.65904 0.66534 0.67767 0.69301 0.72105 0.72677 0.74160 0.74997 0.75684 0.75867 0.77303 0.78915 0.80923 0.81499 0.82622 0.83558 0.84921 0.86199 0.86600 0.87252 0.87897 0.89611 0.90190 0.90558 0.90660 0.91158 0.91714 0.92110 0.92469 0.94672 0.95105 0.95877 0.96888 0.97523 0.98187 0.99818 1.00214 1.01406 1.01854 1.02305 1.03913 1.05169 1.05597 1.05944 1.06847 1.07905 1.08459 1.09005 1.09407 1.10452 1.12063 1.12384 1.14477 1.14879 1.15404 1.16181 1.17574 1.17794 1.18929 1.19453 1.19582 1.20329 1.21641 1.22186 1.22642 1.23321 1.26381 1.28805 1.29614 1.32830 1.33629 1.36949 1.38130 1.42064 1.42642 1.44652 1.46681 1.50692 1.52298 1.61405 1.75958 1.78356 1.93161 13.40733 22.28702 22.30071 22.47822 22.50012 22.50350 22.53856 22.55536 22.56083 22.57133 22.59847 22.60069 22.60721 22.62913 22.64826 22.66525 22.67087 22.67574 22.67797 22.68610 22.69724 22.70658 22.76693 22.79298 31.48782 31.53015 31.55987 41.55928 41.59687 52.99507 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 56 57 58 59 I F 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 H H 0.050840 -0.210341 -0.288199 -0.269944 -0.054103 -0.445928 -0.691226 0.404972 -0.470017 -0.528515 -0.377759 -0.380384 -0.738835 -0.323794 -0.404362 0.156232 -0.562491 0.163419 0.512432 0.205968 -0.290690 -0.378403 -0.381936 -0.569282 -0.659402 0.740102 -0.367385 -0.366634 0.310034 -0.530201 0.205774 0.255781 0.205832 0.225914 0.217232 0.188908 0.164143 0.219541 0.210176 0.261032 0.203638 0.202437 0.176195 0.315072 0.221193 0.224387 0.207579 0.204661 0.255300 0.238059 0.239608 0.249877 0.252258 0.252785 0.313772 0.315217 0.281785 0.226976 0.210702 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 29 30 I F 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 0.050840 -0.210341 -0.288199 -0.269944 -0.054103 -0.130856 -0.062238 0.404972 -0.008462 -0.096769 0.028380 0.003300 -0.063989 0.054838 0.041218 0.156232 -0.150251 0.163419 0.512432 0.205968 -0.035389 -0.140344 -0.142328 -0.319405 -0.659402 0.740102 -0.115127 -0.113849 0.310034 0.189263 0.00000 -1.32938419e+00 -3.29087106e-01 1.67709123e+00 3.60374596e+02 2.41154050e+00 3.41906041e+02 2.19203931e+01 -1.51676735e+00 2.26480624e+02 -8.4779 -7.8072 -5.0259 0.0005 0.0007 0.0008 3.0175 5.8899 9.4578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5946 5.4631 8.9965 18.8333 29.7260 40.4053 46.7542 69.0133 76.2575 85.7799 99.6219 108.1454 120.8760 142.8572 152.1938 173.2791 182.4027 196.1044 204.3297 212.6811 220.8329 229.5070 236.9965 256.9361 267.3006 274.9852 280.7538 297.8385 301.0525 330.1971 350.7215 357.3643 367.4248 398.5348 400.1812 411.4707 413.0160 428.1079 430.8359 437.1631 456.3656 468.3636 478.0862 492.0416 512.6325 521.3225 544.0643 550.3576 600.1594 606.1627 624.1659 629.9860 673.6688 704.0502 710.5027 716.0516 733.7106 741.7288 752.9845 759.0097 775.4229 803.3967 817.6926 821.8056 836.8370 839.9214 853.8641 861.5710 883.7135 899.7690 915.7653 921.1175 940.6389 957.6967 977.0860 995.9972 1005.8818 1006.3274 1011.7318 1020.5523 1025.3099 1039.0690 1043.8516 1053.8582 1069.4074 1104.3326 1109.2991 1116.7321 1119.9842 1128.8225 1145.6033 1152.5088 1154.9762 1163.1220 1175.1912 1188.8237 1195.1758 1196.6943 1212.7718 1216.4985 1241.3880 1255.3844 1262.6060 1269.6737 1279.2953 1281.4329 1291.5052 1297.1661 1300.5624 1304.0061 1327.9526 1334.8377 1342.7753 1353.7745 1371.6700 1375.5156 1380.4306 1383.3889 1398.2635 1406.6142 1408.9542 1441.4842 1448.2921 1450.1340 1453.4961 1460.5105 1462.1654 1469.9651 1472.1746 1474.2350 1476.6847 1482.4504 1486.8965 1491.0004 1493.6511 1495.3243 1532.5193 1584.2188 1602.7167 1612.4709 1615.4359 1639.1659 2793.1732 2814.2869 2836.2883 2975.1319 2975.5989 2979.2039 2982.3105 2992.3778 2999.5090 3008.0076 3019.5968 3024.7290 3052.1981 3057.2685 3063.1490 3074.1526 3079.9735 3085.8203 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