Gaussian 09 GINC-KIMIK2029 CBGUSER 000201091 EM64L-G09RevD.01 4-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 363.24740959999974 0 1 AuxInfo=1/0/N:17,18,11,12,13,28,26,27,24,25,8,6,20,21,19,22,9,7,15,14,16,10,23,1,2,3,5,4/E:(1,2)(4,5)(7,8)(13,14)(24,25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:58FFFONCCCCCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s8;s4;s7;s5;s5;s10;s10;s14;s12;s13;s14;s15;s15;s16;s1s2s3s16;s19;s22s24;s20;s21;s26s27;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5963.inp" -scrdir="/scratch/" chk=000201091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201091 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 25 26 26 27 27 28 23 23 23 7 10 9 12 13 7 8 29 30 11 31 9 32 33 34 35 14 15 36 37 38 39 17 40 41 18 42 43 16 19 20 21 22 23 44 45 46 47 48 49 24 50 26 51 27 52 25 53 25 54 55 28 56 28 57 58 1.3456 1.343 1.3479 1.4588 1.4477 1.4994 1.4911 1.4997 1.5356 1.5314 1.1054 1.1121 1.5251 1.1119 1.5396 1.1109 1.1068 1.1119 1.1101 1.5234 1.5172 1.1139 1.097 1.0949 1.0967 1.5321 1.1134 1.1134 1.5298 1.1137 1.1116 1.4064 1.4061 1.4013 1.403 1.4067 1.5038 1.0946 1.0957 1.0953 1.0988 1.0954 1.0943 1.3927 1.0964 1.3979 1.0892 1.3974 1.0889 1.3941 1.0919 1.3997 1.0901 1.0891 1.3981 1.0884 1.3987 1.0886 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 12 7 7 7 8 8 29 4 4 4 6 6 11 6 6 6 9 9 32 5 5 5 8 8 34 4 4 4 14 14 15 7 7 7 37 37 38 5 5 5 17 17 40 5 5 5 18 18 42 10 10 16 10 10 20 14 14 22 12 12 12 44 44 45 13 13 13 47 47 48 14 14 24 15 15 26 15 15 27 16 16 25 1 1 1 2 2 3 19 19 25 22 22 24 20 20 28 21 21 28 26 26 27 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 12 13 13 8 29 30 29 30 30 6 11 31 11 31 31 9 32 33 32 33 33 8 34 35 34 35 35 14 15 36 15 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 16 19 19 20 21 21 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 24 50 50 26 51 51 27 52 52 25 53 53 2 3 16 3 16 16 25 54 54 24 55 55 28 56 56 28 57 57 27 58 58 115.9627 112.0651 111.4197 112.987 111.8144 110.2264 108.2653 110.5011 109.8164 106.0272 101.9908 109.8175 108.2963 113.0341 112.3373 110.9016 111.0988 110.0612 110.6069 109.241 110.1734 105.5044 108.6334 109.195 112.948 109.0756 110.5507 106.3593 108.2818 104.2809 108.8353 112.429 111.345 111.328 111.3616 111.6566 111.6379 107.8509 106.6178 107.4653 116.4287 107.1402 107.3157 109.8377 109.6481 105.9328 110.1908 108.0066 112.7782 109.0248 110.047 106.6516 123.5927 117.4583 118.9489 121.0591 119.1497 119.7668 119.7512 121.9384 118.3065 111.9516 111.6292 110.9008 107.4617 107.3438 107.3162 110.8114 111.9678 111.0386 107.0481 107.8969 107.8872 121.0809 118.3045 120.6112 120.0333 120.0066 119.9584 119.9803 120.4371 119.5826 120.5981 120.7254 118.6764 102.8318 102.7568 116.1166 103.7816 115.5511 114.0831 119.8027 120.133 120.0644 119.8168 119.9992 120.184 120.1616 119.8254 120.0129 120.184 119.8151 120.0008 119.8682 120.091 120.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 8 8 8 29 29 29 30 30 30 7 7 7 29 29 29 30 30 30 4 4 4 6 6 6 31 31 31 6 6 6 32 32 32 33 33 33 4 4 15 15 36 36 4 4 14 14 36 36 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 10 10 19 19 10 10 16 16 10 10 21 21 10 10 20 20 14 14 23 23 14 14 14 22 22 22 14 14 50 50 15 15 51 51 15 15 52 52 16 16 53 53 19 19 54 54 20 20 56 56 21 21 57 57 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 6 11 31 14 15 36 8 34 35 8 34 35 17 40 41 17 40 41 18 42 43 18 42 43 4 11 31 4 11 31 4 11 31 9 32 33 9 32 33 9 32 33 37 38 39 37 38 39 37 38 39 5 34 35 5 34 35 5 34 35 16 19 16 19 16 19 20 21 20 21 20 21 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 22 23 22 23 24 50 24 50 26 51 26 51 27 52 27 52 25 53 25 53 1 2 3 1 2 3 25 54 25 54 28 56 28 56 28 57 28 57 24 55 24 55 22 55 22 55 27 58 27 58 26 58 26 58 164.8178 -75.0679 46.1684 102.3349 -137.7494 -18.844 150.2603 31.406 -86.7111 -82.0297 159.116 40.9989 62.0523 -61.3053 -174.6996 -64.8177 171.8247 58.4304 161.4447 42.449 -75.1505 -71.3443 169.66 52.0605 -90.6822 151.4835 25.0547 145.9846 28.1502 -98.2786 30.4246 -87.4098 146.1614 177.5362 56.409 -59.7807 -59.286 179.5868 63.3971 57.3327 -63.7945 -179.9842 -55.7444 -176.3721 63.302 57.4084 -63.2192 176.4549 -175.4024 63.97 -56.3559 178.5101 -62.5605 54.0497 -59.8823 59.0471 175.6573 55.577 174.5064 -68.8834 -158.3858 21.7356 86.943 -92.9357 -38.7718 141.3495 -68.5538 109.6449 48.5271 -133.2742 174.2511 -7.5501 -61.7332 58.787 178.4017 60.2168 -179.263 -59.6483 176.236 -63.2438 56.3709 -48.4447 70.9952 -168.3411 69.9277 -170.6324 -49.9687 -173.4261 -53.9862 66.6775 -179.502 1.2278 0.375 -178.8953 179.4941 -1.1645 -0.3904 178.951 178.9549 -0.5724 0.7672 -178.7601 -179.1061 0.9082 -0.8837 179.1307 -0.0754 179.9774 179.2212 -0.7259 -174.3335 -53.7675 66.4248 6.3861 126.9521 -112.8557 0.0998 -179.8561 -179.2264 0.8177 -0.1839 179.9216 179.3436 -0.5509 0.4175 -179.6958 -179.5967 0.29 -0.2189 179.8288 179.7293 -0.223 0.207 -179.8408 -179.8371 0.1151 -0.2851 179.8647 179.6093 -0.241 0.1678 -179.9819 -179.7187 0.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20919 LenP2D= 62434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.34D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00191 0.00229 0.00258 0.00342 0.00360 0.00374 0.00380 0.00424 0.00593 0.00688 0.00823 0.00971 0.01103 0.01463 0.01588 0.01626 0.01831 0.02053 0.02068 0.02080 0.02086 0.02097 0.02106 0.02108 0.02111 0.02115 0.02117 0.02131 0.02142 0.02153 0.02165 0.02337 0.03410 0.03547 0.03697 0.03893 0.04069 0.04306 0.04771 0.04798 0.04886 0.05271 0.05378 0.05402 0.05425 0.05444 0.05512 0.05582 0.05650 0.05713 0.06085 0.06646 0.07663 0.08246 0.08526 0.08540 0.09341 0.09409 0.09971 0.10231 0.11188 0.12102 0.12338 0.12704 0.12944 0.13218 0.15496 0.15733 0.15929 0.15959 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16013 0.16024 0.16040 0.16061 0.16192 0.16740 0.17809 0.18526 0.19332 0.19398 0.20328 0.21262 0.21310 0.21961 0.21994 0.22002 0.22014 0.22225 0.22585 0.22940 0.23600 0.24274 0.24947 0.24999 0.25040 0.26012 0.26414 0.28124 0.28624 0.29229 0.29353 0.29465 0.29627 0.29988 0.30149 0.31118 0.31911 0.32189 0.32245 0.32266 0.32320 0.32371 0.32389 0.32407 0.32475 0.32590 0.32622 0.32946 0.33037 0.33147 0.33517 0.33801 0.33990 0.34037 0.34070 0.34171 0.34217 0.34252 0.34280 0.34330 0.34415 0.34476 0.34812 0.34916 0.34940 0.34971 0.34999 0.35004 0.35043 0.36087 0.36998 0.37728 0.39031 0.41621 0.41854 0.41977 0.43515 0.45295 0.45355 0.45789 0.45803 0.45922 0.46341 0.46983 0.47670 0.49873 0.55389 0.56247 RFO step: Lambda=-2.40328350D-08. 1 2 3 0.00183232 0.00000104 0.00000000 0.00000049 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.66827 2.68334 2.71370 2.81550 2.80592 2.80603 2.80398 2.80254 2.90768 2.91797 2.09601 2.09603 2.90994 2.10619 2.92001 2.08651 2.09591 2.09357 2.11884 2.90124 2.89571 2.09396 2.08792 2.09050 2.08696 2.94017 2.09206 2.08973 2.91119 2.09021 2.11856 2.69433 2.67664 2.67619 2.67831 2.67687 2.84229 2.08941 2.08906 2.09055 2.08702 2.08820 2.08962 2.66563 2.06716 2.66983 2.06903 2.66666 2.07310 2.66246 2.06646 2.66980 2.07028 2.06872 2.67082 2.07109 2.67276 2.07057 2.07084 2.00601 1.99103 1.96882 2.01016 1.98021 1.89129 1.88328 1.92068 1.91995 1.86441 1.83537 1.95491 1.88221 1.97213 1.90674 1.90921 1.95691 1.91448 1.90580 1.90430 1.91687 1.86312 1.97017 1.88511 1.95294 1.89006 1.90621 1.85459 1.91404 1.86574 1.89338 1.98426 1.92001 1.88371 1.92992 1.91930 1.95186 1.89248 1.89067 1.87783 2.03599 1.87045 1.89017 1.90335 1.90376 1.85141 1.98083 1.87066 1.95623 1.89033 1.90841 1.85133 2.15674 2.06933 2.05702 2.13530 2.07212 2.07468 2.10854 2.11438 2.05942 1.94296 1.94960 1.92212 1.88527 1.88211 1.87923 1.92130 1.95917 1.92212 1.88884 1.89591 1.87475 2.11956 2.05205 2.11119 2.10277 2.09501 2.08538 2.10836 2.08512 2.08970 2.09969 2.08583 2.09766 1.84896 1.83929 1.97766 1.83240 1.99090 1.96122 2.09592 2.09120 2.09606 2.08544 2.09271 2.10498 2.09939 2.09042 2.09336 2.09429 2.09313 2.09576 2.08686 2.09846 2.09786 2.89069 -1.24407 0.85760 1.78260 -2.34202 -0.31477 2.54761 0.45849 -1.57680 -1.39873 2.79533 0.76005 1.18922 -0.94892 -2.93940 -1.12813 3.01692 1.02644 2.88064 0.79441 -1.22996 -1.07490 3.12206 1.09769 -1.16406 2.98178 0.85217 2.98056 0.84321 -1.28640 0.96781 -1.16953 2.98404 3.04669 0.92810 -1.10799 -1.11427 3.05032 1.01423 0.93533 -1.18327 3.06382 -1.04988 -3.13933 1.05870 1.01920 -1.07025 3.12778 -3.13577 1.05797 -1.02718 3.05889 -1.13802 0.87454 -1.09986 0.98641 2.99898 0.93673 3.02300 -1.24762 -2.61364 0.54389 1.58217 -1.54348 -0.53257 2.62496 -1.46404 1.62671 0.65055 -2.54188 2.78547 -0.40696 -1.02495 1.08424 -3.11161 1.09598 -3.07802 -0.99068 3.11069 -1.06331 1.02403 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-0.00003 0.00004 0.00005 -0.00007 0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00040 -0.00027 -0.00022 -0.00036 -0.00023 -0.00018 -0.00046 -0.00034 -0.00029 0.00003 -0.00002 0.00005 -0.00001 0.00006 0.00001 -0.00101 -0.00107 -0.00097 -0.00103 -0.00099 -0.00105 0.00017 0.00014 0.00014 0.00016 0.00013 0.00013 0.00017 0.00014 0.00014 0.00027 0.00033 0.00030 0.00021 0.00028 0.00025 0.00017 0.00023 0.00021 -0.00009 -0.00006 -0.00003 0.00000 0.00006 0.00007 0.00001 0.00002 -0.00003 -0.00010 0.00003 -0.00004 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00005 0.00005 0.00002 0.00002 0.00008 0.00005 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 2.66830 2.68336 2.71368 2.81549 2.80586 2.80605 2.80395 2.80257 2.90770 2.91796 2.09600 2.09604 2.90996 2.10619 2.92002 2.08652 2.09591 2.09357 2.11882 2.90122 2.89571 2.09398 2.08792 2.09050 2.08695 2.94017 2.09205 2.08973 2.91117 2.09022 2.11858 2.69431 2.67664 2.67618 2.67831 2.67685 2.84227 2.08940 2.08906 2.09055 2.08702 2.08820 2.08961 2.66563 2.06716 2.66983 2.06903 2.66665 2.07310 2.66246 2.06646 2.66980 2.07028 2.06872 2.67081 2.07109 2.67276 2.07056 2.07084 2.00602 1.99108 1.96868 2.01025 1.98017 1.89137 1.88325 1.92070 1.91993 1.86441 1.83530 1.95501 1.88217 1.97211 1.90677 1.90921 1.95698 1.91450 1.90588 1.90427 1.91675 1.86310 1.97004 1.88523 1.95287 1.89014 1.90623 1.85459 1.91409 1.86570 1.89338 1.98427 1.92000 1.88370 1.92994 1.91919 1.95192 1.89247 1.89070 1.87785 2.03596 1.87045 1.89019 1.90337 1.90374 1.85142 1.98092 1.87059 1.95623 1.89030 1.90844 1.85129 2.15671 2.06935 2.05702 2.13536 2.07206 2.07468 2.10857 2.11435 2.05942 1.94296 1.94954 1.92212 1.88529 1.88213 1.87926 1.92134 1.95920 1.92210 1.88886 1.89588 1.87473 2.11954 2.05204 2.11121 2.10277 2.09501 2.08538 2.10837 2.08511 2.08970 2.09967 2.08583 2.09767 1.84897 1.83934 1.97762 1.83242 1.99088 1.96120 2.09592 2.09121 2.09605 2.08544 2.09270 2.10498 2.09939 2.09042 2.09337 2.09429 2.09314 2.09575 2.08686 2.09846 2.09785 2.89025 -1.24452 0.85718 1.78208 -2.34253 -0.31531 2.54757 0.45834 -1.57698 -1.39873 2.79523 0.75991 1.18999 -0.94815 -2.93865 -1.12729 3.01776 1.02726 2.88055 0.79436 -1.22993 -1.07497 3.12202 1.09773 -1.16435 2.98142 0.85181 2.98021 0.84280 -1.28682 0.96745 -1.16997 2.98360 3.04640 0.92778 -1.10834 -1.11447 3.05010 1.01398 0.93512 -1.18349 3.06357 -1.04992 -3.13929 1.05875 1.01913 -1.07024 3.12780 -3.13581 1.05800 -1.02714 3.05849 -1.13830 0.87432 -1.10022 0.98618 2.99880 0.93626 3.02266 -1.24791 -2.61360 0.54387 1.58222 -1.54349 -0.53251 2.62497 -1.46505 1.62565 0.64958 -2.54290 2.78448 -0.40800 -1.02478 1.08438 -3.11147 1.09614 -3.07789 -0.99055 3.11085 -1.06317 1.02417 -0.93002 1.17525 -3.02003 1.14489 -3.03302 -0.94512 -3.12833 -1.02306 1.06484 -3.11085 0.07587 0.01496 -3.08150 3.10789 -0.06341 -0.01873 3.09316 3.08278 -0.06584 -0.00785 3.12672 -3.08653 0.05959 0.00597 -3.13110 0.00175 -3.13562 3.09959 -0.03777 -3.08884 -0.97127 1.11178 0.09665 2.21422 -1.98591 0.00575 -3.13939 -3.10514 0.03291 0.00478 3.14117 -3.12983 0.00656 -0.00098 -3.13824 3.13608 -0.00118 -0.01512 3.13795 3.12222 -0.00790 0.01147 3.14151 -3.12657 0.00346 0.00031 3.13668 -3.13607 0.00030 -0.00220 -3.13857 3.13506 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007015 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.584309e-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 1 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 25 26 26 27 27 28 23 23 23 7 10 9 12 13 7 8 29 30 11 31 9 32 33 34 35 14 15 36 37 38 39 17 40 41 18 42 43 16 19 20 21 22 23 44 45 46 47 48 49 24 50 26 51 27 52 25 53 25 54 55 28 56 28 57 58 1.412 1.42 1.436 1.4899 1.4848 1.4849 1.4838 1.483 1.5387 1.5441 1.1092 1.1092 1.5399 1.1145 1.5452 1.1041 1.1091 1.1079 1.1212 1.5353 1.5323 1.1081 1.1049 1.1062 1.1044 1.5559 1.1071 1.1058 1.5405 1.1061 1.1211 1.4258 1.4164 1.4162 1.4173 1.4165 1.5041 1.1057 1.1055 1.1063 1.1044 1.105 1.1058 1.4106 1.0939 1.4128 1.0949 1.4111 1.097 1.4089 1.0935 1.4128 1.0955 1.0947 1.4133 1.096 1.4144 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 12 7 7 7 8 8 29 4 4 4 6 6 11 6 6 6 9 9 32 5 5 5 8 8 34 4 4 4 14 14 15 7 7 7 37 37 38 5 5 5 17 17 40 5 5 5 18 18 42 10 10 16 10 10 20 14 14 22 12 12 12 44 44 45 13 13 13 47 47 48 14 14 24 15 15 26 15 15 27 16 16 25 1 1 1 2 2 3 19 19 25 22 22 24 20 20 28 21 21 28 26 26 27 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 12 13 13 8 29 30 29 30 30 6 11 31 11 31 31 9 32 33 32 33 33 8 34 35 34 35 35 14 15 36 15 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 16 19 19 20 21 21 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 24 50 50 26 51 51 27 52 52 25 53 53 2 3 16 3 16 16 25 54 54 24 55 55 28 56 56 28 57 57 27 58 58 114.9359 114.0774 112.8051 115.1739 113.4577 108.3628 107.9043 110.0468 110.0052 106.8228 105.1589 112.0079 107.8427 112.9945 109.2481 109.3897 112.1229 109.6919 109.1941 109.1082 109.8285 106.7491 112.8822 108.0088 111.8955 108.2924 109.218 106.2601 109.6661 106.8992 108.4824 113.6898 110.0087 107.9284 110.5765 109.9676 111.8335 108.4314 108.3275 107.5915 116.6537 107.169 108.2987 109.0541 109.0775 106.0781 113.4931 107.1807 112.0835 108.308 109.3438 106.0731 123.5719 118.5636 117.8584 122.3435 118.7235 118.8703 120.8103 121.1451 117.9961 111.3233 111.7041 110.1295 108.0182 107.8369 107.6718 110.0825 112.2523 110.1296 108.2228 108.6279 107.4152 121.4416 117.5736 120.9625 120.4798 120.0354 119.4836 120.8003 119.4683 119.7308 120.3035 119.5091 120.1869 105.9374 105.3835 113.3114 104.9887 114.0702 112.3693 120.0873 119.8172 120.0952 119.4867 119.9034 120.6066 120.286 119.7724 119.9409 119.9939 119.9276 120.078 119.5682 120.2327 120.1984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 8 8 8 29 29 29 30 30 30 7 7 7 29 29 29 30 30 30 4 4 4 6 6 6 31 31 31 6 6 6 32 32 32 33 33 33 4 4 15 15 36 36 4 4 14 14 36 36 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 10 10 19 19 10 10 16 16 10 10 21 21 10 10 20 20 14 14 23 23 14 14 14 22 22 22 14 14 50 50 15 15 51 51 15 15 52 52 16 16 53 53 19 19 54 54 20 20 56 56 21 21 57 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 7 7 7 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 6 11 31 14 15 36 8 34 35 8 34 35 17 40 41 17 40 41 18 42 43 18 42 43 4 11 31 4 11 31 4 11 31 9 32 33 9 32 33 9 32 33 37 38 39 37 38 39 37 38 39 5 34 35 5 34 35 5 34 35 16 19 16 19 16 19 20 21 20 21 20 21 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 22 23 22 23 24 50 24 50 26 51 26 51 27 52 27 52 25 53 25 53 1 2 3 1 2 3 25 54 25 54 28 56 28 56 28 57 28 57 24 55 24 55 22 55 22 55 27 58 27 58 26 58 26 165.6245 -71.2798 49.1366 102.1353 -134.188 -18.0352 145.9674 26.2693 -90.3441 -80.141 160.1608 43.5475 68.1373 -54.369 -168.4152 -64.6368 172.8569 58.8107 165.0484 45.5166 -70.4713 -61.5873 178.8809 62.893 -66.6957 170.8433 48.8257 170.7733 48.3123 -73.7053 55.4517 -67.0093 170.9731 174.5627 53.1762 -63.4834 -63.8428 174.7706 58.1111 53.5902 -67.7964 175.5441 -60.1538 -179.8703 60.6593 58.3957 -61.3208 179.2087 -179.6662 60.6173 -58.8532 175.2615 -65.204 50.1075 -63.0172 56.5173 171.8288 53.6705 173.205 -71.4835 -149.7505 31.1628 90.6519 -88.4348 -30.5141 150.3993 -83.8835 93.2038 37.2738 -145.6388 159.5956 -23.3171 -58.7252 62.1226 -178.2819 62.7949 -176.3574 -56.7619 178.2292 -60.9231 58.6724 -53.3016 67.3182 -173.0526 65.585 -173.7952 -54.166 -179.25 -58.6301 60.9991 -178.2338 4.3505 0.8589 -176.5569 178.0658 -3.6367 -1.0735 177.224 176.6319 -3.7665 -0.4514 179.1503 -176.8473 3.4123 0.3428 -179.3977 0.098 -179.6568 177.5931 -2.1617 -176.9802 -55.6512 63.6989 5.5334 126.8625 -113.7875 0.3285 -179.8744 -177.9117 1.8854 0.2753 179.9775 -179.3285 0.3736 -0.0558 -179.8091 179.6839 -0.0694 -0.8654 179.7927 178.8878 -0.4542 0.6577 179.9949 -179.1388 0.1984 0.0177 179.7166 -179.6839 0.015 -0.1267 -179.8257 179.6263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.24740959999974 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-0.02621 0.07973 -0.00383 0.04231 -0.01526 0.00975 0.00155 0.01425 0.03363 -0.00981 -0.06341 -0.04339 -0.01787 0.03220 0.01993 0.00086 0.01368 -0.00129 0.00297 -0.00078 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -1.2707 -2.8450 -1.8310 3.6141 -162.3236 -160.4660 -162.1340 -5.8584 -10.6368 0.7056 -0.6824 1.1752 -0.4928 -5.8584 -10.6368 0.7056 62.0916 25.3216 -27.4236 26.4652 -72.1439 -49.7419 13.1606 -2.7697 -15.2295 11.8419 -14129.4909 -3172.9776 -1872.1447 -575.5983 -69.8267 -383.1062 54.1266 9.4392 62.4026 -3080.3823 -2811.0504 -804.6911 44.3467 -26.3485 -147.1481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.24740959999974 AuxInfo=1/0/N:17,18,11,12,13,28,26,27,24,25,8,6,20,21,19,22,9,7,15,14,16,10,23,1,2,3,5,4/E:(1,2)(4,5)(7,8)(13,14)(24,25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:58FFFONCCCCCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s8;s4;s7;s5;s5;s10;s10;s14;s12;s13;s14;s15;s15;s16;s1s2s3s16;s19;s22s24;s20;s21;s26s27;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2646524 0.0794237 0.0734314 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= 311 311 312 312 312 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20899 LenP2D= 62202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.79D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 314 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1321.70538584825 -1321.90826166733 -0.202875819085 -1322.21519421817 -0.306932550834 -1322.23359975652 -0.018405538350 -1322.25111292829 -0.017513171771 -1322.25231257269 -0.001199644405 -1322.25237068071 -0.000058108014 -1322.25238885695 -0.000018176240 -1322.25275927005 -0.000370413099 -1322.25276688844 -0.000007618393 -1322.25276488115 0.000002007287 -1322.25276759041 -0.000002709260 -1322.25276763014 -0.000000039724 -1322.25276763190 -0.000000001760 -1322.25276763206 -0.000000000162 -1322.25276763207 -0.000000000013 -1322.25276763208 -0.000000000005 -1322.25276763 17 1.317083735755e+03 -8.488910367398e+03 3.150985982853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. -4.99915065e-01 -1.11932427e+00 -7.20374003e-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 56 57 58 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.071728792 -0.003210450 0.002886936 -0.032758877 0.062837895 -0.021606307 -0.040993993 -0.039522754 0.053031044 -0.009145995 0.004854940 -0.007517336 -0.003485977 -0.013818067 -0.003220222 -0.002598472 -0.003752686 0.005346057 -0.002199010 -0.010466919 -0.008388203 -0.000442764 0.000793849 -0.006013708 0.001125205 0.015514374 0.003558080 0.002244746 0.002729445 -0.000748209 0.004455199 -0.003616725 0.005046558 0.002617480 0.013732150 0.001806600 0.009259303 0.006687355 -0.001964325 -0.006286194 0.001097641 0.005048975 0.004916043 -0.000997788 0.012181338 0.009237969 0.001635118 0.000761431 -0.002951760 -0.002987497 -0.000750627 -0.000457633 0.002047728 0.002353829 -0.009124419 -0.000042104 -0.005874528 0.002001486 -0.005331714 -0.004639351 -0.000875887 0.000096602 0.003178544 0.009866299 0.002848339 0.006253970 -0.000105988 -0.019274230 -0.029831617 0.001852787 -0.005586308 -0.007557029 0.007158313 -0.005494421 -0.005257382 0.000138087 -0.000914144 -0.009173591 -0.003538014 0.007165567 0.006228240 -0.001579842 0.009757486 -0.003268634 -0.001400901 -0.001565946 0.002551457 0.001639920 0.000544432 0.003733546 -0.002924008 -0.001975367 0.001078984 -0.001553955 -0.003208732 -0.001378208 -0.000212952 -0.002401817 0.000822691 -0.000737265 0.001488325 0.002723769 -0.001308455 -0.004293267 0.001709197 0.002827715 0.003728079 -0.002980384 -0.001728101 -0.001426952 -0.005115782 -0.004019639 -0.003547715 0.005106004 0.004991108 0.001561756 0.003300155 -0.001666781 -0.001665202 0.002917881 0.002294337 -0.002822417 -0.002647789 -0.003246177 0.001883919 -0.004081075 -0.001234900 -0.003159528 -0.000189381 0.004760317 -0.004649027 -0.002809612 -0.003727951 -0.002360874 0.004540537 -0.004411179 0.002696801 -0.004810456 0.004178242 0.001185908 -0.000506072 -0.005930966 0.000852722 -0.002332426 -0.003279895 -0.002112195 0.006919530 0.001922732 0.000415475 0.002457431 0.001791798 -0.002309318 -0.002226779 0.000935613 -0.001638382 0.004845751 0.000483590 0.002083178 0.002736184 -0.000488689 -0.002106090 -0.002982915 0.003521388 -0.001661577 -0.000936790 0.000334808 0.000855894 -0.005092896 -0.001230299 0.003923551 0.002766679 -0.000636342 0.004901685 -0.001989766 0.071728792 0.011043658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1322.28302928010 -1322.28306706982 -0.000037789724 -1322.28322476517 -0.000157695345 -1322.28322777791 -0.000003012738 -1322.28323086469 -0.000003086781 -1322.28323287337 -0.000002008686 -1322.28323317574 -0.000000302367 -1322.28323318098 -0.000000005242 -1322.28323318120 -0.000000000215 -1322.28323318133 -0.000000000128 -1322.28323318 10 1.315627686169e+03 -8.433435682796e+03 3.124227016090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.307429 -24.301383 -24.299915 -18.759600 -13.972294 -10.152861 -9.964552 -9.949100 -9.948898 -9.940917 -9.931532 -9.927581 -9.925989 -9.919398 -9.914400 -9.908690 -9.908485 -9.906953 -9.904279 -9.903848 -9.903715 -9.903271 -9.902108 -9.889503 -9.883836 -9.876518 -9.876477 -9.876022 -1.187145 -1.113539 -1.105374 -0.927335 -0.821542 -0.808736 -0.775697 -0.733185 -0.726722 -0.706008 -0.684533 -0.674609 -0.673257 -0.671622 -0.642618 -0.641529 -0.615523 -0.593734 -0.571014 -0.562879 -0.561742 -0.544704 -0.536525 -0.524576 -0.513684 -0.513283 -0.511599 -0.502460 -0.485917 -0.463443 -0.456103 -0.446297 -0.427638 -0.423324 -0.416664 -0.415446 -0.409810 -0.404159 -0.395106 -0.391286 -0.389047 -0.387976 -0.383529 -0.377180 -0.371671 -0.370765 -0.364366 -0.361060 -0.359799 -0.356992 -0.355755 -0.352314 -0.345217 -0.343512 -0.337205 -0.330621 -0.330304 -0.325213 -0.323420 -0.317608 -0.315851 -0.309628 -0.304613 -0.302891 -0.296776 -0.292619 -0.291489 -0.283989 -0.277465 -0.269518 -0.259338 -0.252264 -0.242705 -0.224620 -0.222731 -0.203080 -0.145240 -0.077625 -0.060447 -0.038051 -0.034028 0.025850 0.039073 0.043862 0.059808 0.080695 0.085150 0.086729 0.090238 0.098309 0.100828 0.101306 0.104208 0.107392 0.112962 0.118220 0.120910 0.122460 0.131068 0.134084 0.135363 0.137801 0.140466 0.143031 0.145221 0.148842 0.156985 0.158247 0.161026 0.164923 0.165939 0.169281 0.172786 0.173877 0.179819 0.182754 0.183633 0.188096 0.192025 0.195744 0.197249 0.204034 0.209240 0.215341 0.215894 0.223287 0.227903 0.231695 0.232326 0.235016 0.237307 0.242462 0.245725 0.251154 0.253851 0.259543 0.265037 0.267401 0.271965 0.275911 0.279074 0.284833 0.287278 0.292068 0.298869 0.303898 0.309613 0.314738 0.323273 0.326541 0.330989 0.333104 0.334348 0.346840 0.347895 0.354390 0.355620 0.359201 0.362103 0.366906 0.367626 0.372437 0.378136 0.381336 0.386339 0.388334 0.389831 0.394368 0.400258 0.405097 0.408486 0.412799 0.416684 0.422522 0.426553 0.430786 0.439255 0.445022 0.447581 0.451067 0.461166 0.471493 0.473583 0.478130 0.483840 0.490946 0.497371 0.500033 0.504700 0.509370 0.520482 0.531230 0.539431 0.543201 0.562472 0.566201 0.582053 0.592966 0.602805 0.613409 0.626563 0.631557 0.637211 0.644772 0.661379 0.671449 0.680012 0.705223 0.718385 0.728320 0.744420 0.755087 0.766934 0.792533 0.811263 0.825838 0.827263 0.840267 0.864100 0.876169 0.890786 0.898582 0.902190 0.904231 0.914091 0.918589 0.923562 0.934507 0.935793 0.950921 0.960542 0.963962 0.968307 0.983345 0.991913 0.999164 1.006160 1.012291 1.019769 1.033283 1.040265 1.048880 1.054734 1.063211 1.068596 1.070917 1.085111 1.092556 1.104469 1.113874 1.115757 1.123706 1.131359 1.133876 1.143927 1.149345 1.152381 1.161249 1.171263 1.176162 1.180736 1.201773 1.219400 1.225602 1.247426 1.261052 1.274282 1.285992 1.299910 1.304013 1.313462 1.358902 1.372891 1.380504 1.414559 1.468669 1.499028 1.508001 1.522364 1.558382 1.789292 1.797449 1.908938 2.214912 22.255820 22.368240 22.414693 22.481824 22.526757 22.546733 22.554105 22.563944 22.565307 22.574338 22.591263 22.635449 22.642568 22.652117 22.656692 22.658035 22.661772 22.688964 22.696268 22.706511 22.710119 22.772622 22.790348 31.554865 41.570528 52.905851 52.958516 53.067942 37.166400 37.166519 37.167117 29.117399 22.049570 15.964498 15.957378 15.960260 15.952503 15.953818 15.954210 15.955418 15.955597 15.953818 15.954401 15.959133 15.959327 15.958651 15.955890 15.955098 15.956150 15.954838 15.954326 15.956852 15.955737 15.957075 15.957505 15.957111 3.299546 3.871563 3.884998 2.409942 1.712942 1.557747 1.500940 1.538730 1.730861 1.586467 1.586213 1.409721 1.501053 1.605672 2.144926 1.532493 1.729655 1.495889 1.911558 1.467253 1.518863 1.486903 1.506950 1.451896 2.585185 2.474680 1.523335 1.594222 1.382138 1.092766 1.334001 1.354404 1.175006 1.332922 1.070765 1.345000 1.398571 1.471812 1.098923 2.452278 2.410991 1.837808 1.659104 1.414760 1.377079 1.188290 2.086774 2.195837 1.133495 2.419583 2.439678 1.376642 1.356489 3.446564 1.406160 1.187850 1.434737 1.618742 1.121749 1.142483 1.280819 1.295780 1.321140 1.299908 1.326933 1.139580 1.284043 1.271937 1.415100 1.293081 1.855746 1.314563 1.264367 1.385358 1.166443 2.123905 1.724938 1.734017 1.449888 1.500281 1.398648 3.119136 2.871360 3.452930 2.044496 1.179729 1.196851 1.305792 1.191501 1.388097 1.378686 1.566513 1.289921 1.652526 1.390108 1.265476 1.368007 1.203122 1.327131 1.170289 1.307641 1.249243 1.191606 1.205555 1.411148 1.368434 1.268320 1.041366 1.248438 1.248581 1.265861 1.222215 1.140808 1.042661 1.404394 1.482082 1.168606 1.172259 1.452036 1.433383 1.438036 1.351244 1.384992 1.240242 1.494925 1.002859 1.308049 1.463449 1.537553 1.375581 1.352584 1.314397 1.318124 1.514985 1.361180 1.510284 1.461802 1.566749 1.193569 1.641636 1.523638 1.433293 1.608277 1.559577 1.608358 1.352125 1.487509 1.525738 1.458569 1.488410 1.583713 1.631976 1.529050 1.888955 1.708657 1.901532 1.703891 1.782345 1.894227 1.791930 1.957356 1.863197 1.811563 1.957173 1.880318 1.885890 1.756278 1.823094 1.937099 2.186151 2.198437 1.705521 1.950661 1.974437 1.833590 2.214484 2.021315 1.986729 2.118872 2.304102 2.048355 2.162917 2.094439 2.001272 1.949150 1.987252 2.015823 1.916987 1.978214 2.076908 1.819473 1.970458 2.040659 1.897041 1.734805 2.210197 1.991998 1.992131 3.279747 2.083752 1.961033 3.134182 2.207454 2.038496 2.013294 2.383295 2.188355 2.734161 2.740388 2.294555 2.490911 2.547318 2.688322 2.590965 2.605645 2.819532 2.820311 2.686812 2.947198 2.721747 2.977783 2.898993 2.986922 2.898859 2.889381 2.967361 2.992257 2.993443 2.902309 3.024652 3.004167 2.995064 2.996884 2.918756 3.009708 2.976130 3.048074 2.925651 2.972855 3.113115 3.034627 2.848145 2.774539 2.792911 2.937485 2.604741 2.930006 2.633139 2.576207 2.989436 2.804749 2.841549 2.676469 2.723484 3.015617 2.937262 2.807676 2.622913 2.781975 2.845168 2.911836 2.720132 2.924187 2.783857 2.795519 2.862431 2.944059 2.906518 2.837937 2.926725 3.170739 2.937769 2.831092 2.869068 2.952580 3.011181 3.479984 3.060483 3.228822 3.172139 5.354295 6.234007 6.428747 6.455005 57.406020 57.404076 57.396666 57.410242 57.408407 57.408579 57.408955 57.404262 57.407359 57.405987 57.410439 57.391879 57.381229 57.384691 57.399641 57.387564 57.397617 57.396766 57.394874 57.379845 57.395634 57.385356 57.385844 80.071877 105.843552 135.441966 135.433605 135.431708 1.315627686169D+03 PT14782.700S Sat Nov 4 10:35:22 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13094 0.86128 1.02826 0.89039 1.16254 1.40555 1.38161 0.31418 0.49022 0.47243 1.13094 0.86127 1.02663 0.90483 1.37905 1.14785 1.42221 0.46448 0.30247 0.48836 1.13094 0.86129 1.02646 0.90007 1.36046 1.39084 1.19760 0.46040 0.47079 0.34543 1.13236 0.85934 0.93932 0.93004 1.11833 1.17315 1.13865 0.30606 0.33774 0.35573 1.15950 0.83078 0.83754 0.76913 0.96124 1.12462 0.89565 0.14125 0.31783 0.04988 1.17427 0.81413 0.72526 0.63704 0.86625 0.89900 0.90642 0.06592 0.15598 0.18868 1.17447 0.81400 0.75037 0.52512 0.86889 0.83818 0.83399 0.01691 0.02505 0.08967 1.17429 0.81415 0.72602 0.60870 0.86012 0.90301 0.89865 0.06132 0.17070 0.17728 1.17436 0.81417 0.73163 0.63907 0.83998 0.86979 0.91172 0.04912 0.15266 0.18348 1.17434 0.81381 0.73047 0.73720 0.79471 0.85931 0.93701 0.04294 0.05483 0.23705 1.17421 0.81425 0.72682 0.69732 0.91400 0.89053 0.92915 0.20133 0.16675 0.23544 1.17435 0.81424 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53 54 55 56 57 58 F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.137403 -0.128108 -0.144286 -0.290713 -0.087420 -0.432939 0.063353 -0.394236 -0.365990 -0.381671 -0.749790 -0.381858 -0.316795 0.360051 0.579422 0.051910 -0.700922 -0.709608 -0.340324 -0.368674 -0.449538 -0.372085 0.206447 -0.257016 -0.229328 -0.239004 -0.236947 -0.245988 0.188719 0.218366 0.192581 0.240243 0.192138 0.208214 0.180709 0.232219 0.229622 0.223841 0.233761 0.218271 0.210954 0.202926 0.184571 0.229016 0.219764 0.219945 0.237144 0.214582 0.210966 0.298663 0.248543 0.234451 0.263263 0.239612 0.240295 0.226395 0.228652 0.231032 0.00000 -10.15286 -9.96455 -9.94910 -9.94890 -9.94092 -9.93153 -9.92758 -9.92599 -9.91940 -9.91440 -9.90869 -9.90849 -9.90695 -9.90428 -9.90385 -9.90371 -9.90327 -9.90211 -9.88950 -9.88384 -9.87652 -9.87648 -9.87602 -1.18715 -1.11354 -1.10537 -0.92733 -0.82154 -0.80874 -0.77570 -0.73319 -0.72672 -0.70601 -0.68453 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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 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0.72461 0.70517 0.90821 0.88454 0.92363 0.19454 0.16597 0.22563 1.17435 0.81425 0.73323 0.62095 0.86923 0.90377 0.84796 0.13542 0.15367 0.13138 1.17434 0.81425 0.73253 0.61225 0.91031 0.89722 0.81657 0.13683 0.12425 0.09360 1.17441 0.81376 0.75547 0.43293 0.89632 0.79706 0.88066 -0.21498 0.11872 -0.03369 1.17440 0.81387 0.75712 0.38869 0.79462 0.87674 0.90970 0.14937 -0.14890 -0.25674 1.17426 0.81387 0.74722 0.46903 0.93508 0.84971 0.84969 -0.08237 0.16389 -0.01978 1.17426 0.81441 0.72575 0.67712 0.89774 0.89130 0.91422 0.19324 0.17474 0.22974 1.17425 0.81435 0.72570 0.68468 0.91026 0.88155 0.91473 0.21071 0.16303 0.22513 1.17437 0.81399 0.75392 0.54996 0.95462 0.79119 0.87197 0.16677 0.17325 0.10935 1.17438 0.81399 0.75303 0.55353 0.78897 0.91307 0.91349 0.22876 0.08634 0.13783 1.17439 0.81400 0.75340 0.56253 0.78053 0.90620 0.92405 0.21994 0.07958 0.20548 1.17438 0.81400 0.75310 0.57407 0.93744 0.78628 0.88863 0.16048 0.18310 0.08744 1.17490 0.81359 0.80880 0.42917 0.68255 0.72579 0.86712 0.09559 0.08865 0.10880 1.17443 0.81410 0.75657 0.54031 0.91366 0.78906 0.89768 -0.03806 0.21288 0.17836 1.17440 0.81414 0.75448 0.54424 0.92998 0.79833 0.88116 0.06500 0.20010 0.06728 1.17441 0.81412 0.75500 0.52507 0.77980 0.90003 0.92501 0.20793 0.01024 0.14191 1.17441 0.81414 0.75517 0.52509 0.78239 0.90934 0.91379 0.23108 0.08380 0.04436 1.17442 0.81416 0.75585 0.53604 0.77838 0.92004 0.90244 0.21141 0.14492 0.00274 0.51203 0.30129 0.51070 0.28851 0.51723 0.30226 0.51002 0.24061 0.51498 0.30477 0.51659 0.27851 0.51318 0.31776 0.51497 0.25418 0.50902 0.27039 0.50861 0.27624 0.51099 0.25192 0.51685 0.26828 0.51795 0.26457 0.51839 0.27583 0.51302 0.31033 0.51210 0.26410 0.51179 0.26894 0.50906 0.27706 0.50839 0.26085 0.51275 0.27354 0.50994 0.28114 0.51061 0.19401 0.51742 0.23693 0.51630 0.25978 0.51213 0.22145 0.51523 0.24883 0.51475 0.24663 0.51626 0.26045 0.51618 0.25828 0.51599 0.25603 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 F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158819 -0.153064 -0.175677 -0.294809 -0.081901 -0.415118 0.055658 -0.368597 -0.357903 -0.366226 -0.720826 -0.384203 -0.312156 0.379323 0.541134 0.099404 -0.692526 -0.704378 -0.359397 -0.363391 -0.420100 -0.358939 0.205042 -0.238981 -0.229107 -0.233531 -0.233577 -0.240408 0.186682 0.200793 0.180504 0.249362 0.180246 0.204897 0.169054 0.230844 0.220590 0.215148 0.237094 0.214867 0.217484 0.205778 0.176656 0.223795 0.219268 0.213877 0.230756 0.213705 0.208927 0.295380 0.245655 0.223918 0.266421 0.235934 0.238626 0.223291 0.225537 0.227985 0.00000 -3.64015319e-01 -8.36588673e-01 -7.72374600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9252 -2.1264 -1.9632 3.0384 -163.1855 -160.7752 -160.5681 -6.1546 -14.7678 1.7420 -1.6759 0.7344 0.9415 -6.1546 -14.7678 1.7420 81.3500 46.4697 -27.9208 22.1650 -50.1638 -57.6196 17.9334 0.8258 -13.4725 9.4392 -14227.7404 -3303.2295 -1831.1628 -413.9342 -158.3347 -221.4368 -5.4185 -22.6182 60.3010 -3118.3996 -2757.2262 -816.2192 79.2196 -31.6048 -92.9642 0 -1322.2832332 8.511E-9 6.494E-6 -1.246002,0.5460102,0.6999918,-4.5757738,-10.9795215,1.2951186 C01 [X(C23H30F3N1O1)] -0.3640153 -0.8365887 -0.7723746 @ 0.000019805 -0.000006574 -0.000003460 -0.000006403 0.000010711 -0.000003511 -0.000007999 -0.000008071 -0.000000261 0.000009763 -0.000002726 0.000010728 -0.000012673 0.000008039 -0.000009636 -0.000015098 -0.000002966 0.000008764 0.000009190 0.000014133 -0.000004574 0.000022046 -0.000010423 0.000010686 -0.000004927 -0.000006045 -0.000007721 -0.000019510 -0.000002336 0.000000102 0.000016304 -0.000009684 -0.000001322 0.000017439 0.000011639 -0.000002629 -0.000010591 0.000007817 0.000000417 -0.000003256 0.000002553 0.000002428 0.000007385 -0.000001165 0.000008657 -0.000000103 -0.000005475 -0.000002530 -0.000013519 -0.000002176 0.000002358 0.000008383 -0.000004427 0.000007478 0.000000310 -0.000005651 -0.000004028 -0.000005921 0.000002538 -0.000003115 0.000000942 -0.000005750 -0.000001319 0.000003062 -0.000002620 0.000004233 -0.000009576 -0.000020900 -0.000007627 0.000002170 -0.000001073 0.000001711 -0.000008237 -0.000004517 -0.000002908 0.000002804 -0.000004245 -0.000000804 0.000000967 -0.000000505 -0.000003053 0.000007035 0.000000723 0.000006216 -0.000004582 0.000003093 -0.000008622 0.000000490 0.000000330 -0.000005898 0.000004175 0.000002706 -0.000002252 0.000001176 0.000007033 0.000001632 -0.000014184 0.000007103 -0.000006280 -0.000002197 -0.000004232 0.000002406 -0.000002952 0.000012473 -0.000003814 0.000004079 -0.000003637 -0.000001192 -0.000006365 -0.000001673 0.000000380 -0.000007943 0.000005968 -0.000004007 -0.000005308 -0.000005963 -0.000003159 -0.000001074 0.000000959 -0.000001677 0.000004459 -0.000000756 -0.000001431 0.000004662 0.000000851 0.000003441 -0.000001639 -0.000003318 0.000004707 -0.000000775 0.000009068 0.000002133 0.000004302 0.000009779 0.000001695 0.000001099 0.000006428 0.000000988 0.000000649 0.000005841 0.000003880 -0.000000049 0.000006482 0.000010106 0.000002722 0.000006063 -0.000001255 -0.000001283 -0.000003381 -0.000000305 0.000003151 -0.000000057 0.000002010 0.000003243 0.000000371 -0.000001539 -0.000001650 -0.000004717 -0.000001840 -0.000001534 -0.000001005 -0.000000959 -0.000002233 -0.000003484 -0.000001318 0.000002432 -0.000000658 0.000003349 0.000005375 -0.000000695 0.000000433 0.000001958 -0.000001796 0.000003105 363.24740959999974 AuxInfo=1/0/N:17,18,11,12,13,28,26,27,24,25,8,6,20,21,19,22,9,7,15,14,16,10,23,1,2,3,5,4/E:(1,2)(4,5)(7,8)(13,14)(24,25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:58FFFONCCCCCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s8;s4;s7;s5;s5;s10;s10;s14;s12;s13;s14;s15;s15;s16;s1s2s3s16;s19;s22s24;s20;s21;s26s27;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000201091 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H30F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.24740959999974 0 1 AuxInfo=1/0/N:17,18,11,12,13,28,26,27,24,25,8,6,20,21,19,22,9,7,15,14,16,10,23,1,2,3,5,4/E:(1,2)(4,5)(7,8)(13,14)(24,25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:58FFFONCCCCCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s8;s4;s7;s5;s5;s10;s10;s14;s12;s13;s14;s15;s15;s16;s1s2s3s16;s19;s22s24;s20;s21;s26s27;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24783.inp" -scrdir="/scratch/" chk=000201091-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 000201091 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000159 0.000041 0.111502 0.022808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2671.2977233883 340 792 340 105 105 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 58 58 58 1.00e+00 60 F C23H30F3NO 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 0 363.24740959999974 AuxInfo=1/0/N:17,18,11,12,13,28,26,27,24,25,8,6,20,21,19,22,9,7,15,14,16,10,23,1,2,3,5,4/E:(1,2)(4,5)(7,8)(13,14)(24,25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:58FFFONCCCCCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s8;s4;s7;s5;s5;s10;s10;s14;s12;s13;s14;s15;s15;s16;s1s2s3s16;s19;s22s24;s20;s21;s26s27;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2646524 0.0794237 0.0734314 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= 26106 NPrTT= 132006 LenC2= 20899 LenP2D= 62202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.79D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 314 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1321.74751066815 -1321.82766586288 -0.080155194725 -1321.89729504584 -0.069629182964 -1320.18641016516 1.710884880681 -1322.17689208594 -1.990481920781 -1322.14992706599 0.026965019946 -1322.25303322266 -0.103106156670 -1322.28212503206 -0.029091809393 -1322.28303201577 -0.000906983715 -1322.28308127557 -0.000049259795 -1322.28310384534 -0.000022569769 -1322.28326470592 -0.000160860588 -1322.28327116106 -0.000006455134 -1322.28326773195 0.000003429112 -1322.28327288399 -0.000005152048 -1322.28327298419 -0.000000100199 -1322.28327298685 -0.000000002660 -1322.28327298696 -0.000000000103 -1322.28327298707 -0.000000000115 -1322.28327299 19 1.315627395167e+03 -8.433435142352e+03 3.124226750809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 670000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 3.81D+02 8.25D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 8.86D+01 2.05D+00. 174 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 3.75D-01 5.15D-02. 174 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 2.11D-04 1.57D-03. 95 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.31D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.30D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.15D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 798 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.680 29.403 254.752 -13.425 -12.427 238.711 417.309 48.846 427.273 -23.311 -34.819 474.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11971.300S Sat Nov 4 11:25:38 2017 -24.30743 -24.30138 -24.29991 -18.75963 -13.97230 -10.15286 -9.96456 -9.94910 -9.94890 -9.94092 -9.93153 -9.92759 -9.92599 -9.91940 -9.91440 -9.90869 -9.90849 -9.90696 -9.90428 -9.90385 -9.90371 -9.90327 -9.90211 -9.88950 -9.88384 -9.87652 -9.87648 -9.87602 -1.18714 -1.11354 -1.10537 -0.92735 -0.82155 -0.80874 -0.77569 -0.73319 -0.72672 -0.70601 -0.68453 -0.67461 -0.67326 -0.67162 -0.64262 -0.64153 -0.61552 -0.59374 -0.57102 -0.56288 -0.56174 -0.54470 -0.53653 -0.52458 -0.51368 -0.51328 -0.51160 -0.50246 -0.48592 -0.46344 -0.45611 -0.44630 -0.42764 -0.42333 -0.41667 -0.41545 -0.40981 -0.40416 -0.39511 -0.39128 -0.38905 -0.38797 -0.38353 -0.37718 -0.37167 -0.37077 -0.36437 -0.36106 -0.35980 -0.35699 -0.35576 -0.35232 -0.34522 -0.34351 -0.33721 -0.33062 -0.33030 -0.32521 -0.32342 -0.31761 -0.31585 -0.30963 -0.30461 -0.30289 -0.29678 -0.29262 -0.29149 -0.28399 -0.27747 -0.26952 -0.25934 -0.25226 -0.24271 -0.22462 -0.22273 -0.20309 -0.14524 -0.07763 -0.06045 -0.03805 -0.03403 0.02585 0.03907 0.04386 0.05980 0.08069 0.08514 0.08672 0.09023 0.09831 0.10082 0.10130 0.10420 0.10739 0.11296 0.11822 0.12091 0.12246 0.13106 0.13409 0.13536 0.13780 0.14047 0.14303 0.14522 0.14884 0.15697 0.15824 0.16103 0.16492 0.16594 0.16928 0.17279 0.17387 0.17981 0.18275 0.18363 0.18808 0.19202 0.19574 0.19725 0.20403 0.20924 0.21534 0.21589 0.22328 0.22790 0.23169 0.23232 0.23502 0.23730 0.24246 0.24571 0.25116 0.25385 0.25954 0.26504 0.26740 0.27195 0.27592 0.27908 0.28484 0.28728 0.29206 0.29887 0.30390 0.30961 0.31473 0.32327 0.32653 0.33098 0.33309 0.33434 0.34684 0.34789 0.35438 0.35561 0.35920 0.36210 0.36691 0.36763 0.37244 0.37813 0.38134 0.38634 0.38834 0.38982 0.39436 0.40025 0.40508 0.40848 0.41279 0.41667 0.42251 0.42655 0.43078 0.43924 0.44502 0.44757 0.45104 0.46116 0.47149 0.47358 0.47812 0.48384 0.49093 0.49736 0.50005 0.50470 0.50937 0.52048 0.53122 0.53942 0.54320 0.56247 0.56620 0.58205 0.59297 0.60280 0.61340 0.62654 0.63155 0.63720 0.64478 0.66137 0.67146 0.68000 0.70522 0.71839 0.72831 0.74442 0.75508 0.76694 0.79252 0.81127 0.82583 0.82726 0.84026 0.86410 0.87616 0.89078 0.89858 0.90219 0.90423 0.91410 0.91859 0.92356 0.93451 0.93580 0.95092 0.96054 0.96397 0.96831 0.98335 0.99191 0.99916 1.00616 1.01228 1.01977 1.03327 1.04026 1.04888 1.05474 1.06321 1.06858 1.07092 1.08511 1.09255 1.10447 1.11388 1.11576 1.12371 1.13136 1.13388 1.14394 1.14934 1.15239 1.16125 1.17126 1.17617 1.18074 1.20177 1.21940 1.22560 1.24743 1.26105 1.27429 1.28599 1.29991 1.30400 1.31347 1.35890 1.37289 1.38050 1.41454 1.46867 1.49903 1.50800 1.52236 1.55837 1.78928 1.79744 1.90894 2.21490 22.25582 22.36824 22.41469 22.48182 22.52676 22.54673 22.55411 22.56394 22.56531 22.57434 22.59126 22.63545 22.64257 22.65212 22.65669 22.65803 22.66177 22.68897 22.69626 22.70651 22.71012 22.77262 22.79035 31.55486 41.57050 52.90585 52.95852 53.06794 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 F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158822 -0.153059 -0.175670 -0.294774 -0.081933 -0.415171 0.055614 -0.368660 -0.357960 -0.366268 -0.720723 -0.384238 -0.312032 0.379225 0.541205 0.099360 -0.692593 -0.704439 -0.359394 -0.363292 -0.420106 -0.358933 0.205042 -0.238958 -0.229122 -0.233551 -0.233575 -0.240410 0.186697 0.200805 0.180535 0.249411 0.180239 0.204938 0.169080 0.230855 0.220568 0.215130 0.237078 0.214899 0.217483 0.205758 0.176642 0.223816 0.219282 0.213884 0.230771 0.213703 0.208936 0.295405 0.245619 0.223890 0.266428 0.235946 0.238631 0.223291 0.225529 0.227986 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 F F F O N C C C C C C C C C C C C C C C C C C C C C C C -0.158822 -0.153059 -0.175670 -0.294774 -0.081933 -0.027670 0.236149 0.060990 0.016058 -0.135413 -0.047947 0.048144 0.070369 0.379225 0.541205 0.099360 -0.035611 -0.051028 -0.063989 -0.117672 -0.196216 -0.092504 0.205042 -0.003012 0.009510 -0.010260 -0.008046 -0.012424 0.00000 3.99237367e-01 -7.95099663e-01 7.98328027e-01 2.77679909e+02 2.94034798e+01 2.54752165e+02 -1.34249217e+01 -1.24268112e+01 2.38711290e+02 0.0003 0.0006 0.0007 1.9098 3.4352 4.4545 9.4991 15.1608 16.6371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6964 15.1496 16.2653 23.5051 34.6640 42.0482 46.6953 53.7970 56.3076 73.1076 75.2785 82.3315 116.6924 122.3383 128.1510 146.8840 169.8272 188.1015 213.9501 220.1362 226.7621 234.9480 243.7585 253.9568 263.6628 268.7040 272.6559 290.1280 321.4434 341.3993 349.9810 385.7631 398.0901 401.8375 409.3402 432.2896 458.3986 467.3443 483.4911 508.7649 525.0163 529.6865 564.3221 568.6700 599.4669 608.4441 618.1254 640.5172 699.6737 710.7644 733.2706 744.3189 746.2238 761.0458 771.9438 775.1208 802.9155 808.5787 837.6058 847.1315 850.0199 862.3277 896.8262 902.5718 905.5861 926.6616 951.3042 953.7785 973.2873 974.6421 977.1926 989.2516 991.4860 991.8572 995.2669 1003.1587 1010.2732 1013.3932 1028.0977 1041.6143 1055.6240 1059.9948 1076.6848 1079.6177 1085.7689 1095.7217 1106.5280 1110.1475 1116.0986 1126.4163 1171.9530 1173.8874 1179.1469 1186.9949 1191.9845 1202.8886 1205.5107 1227.3634 1251.7165 1252.9798 1270.4760 1276.5717 1279.8374 1288.4694 1294.5369 1311.7492 1316.5428 1332.9873 1338.0883 1340.9796 1351.9761 1363.1414 1368.0979 1371.1387 1378.6788 1384.9828 1385.8232 1386.4713 1391.4477 1438.4771 1441.2985 1448.3805 1454.8560 1465.7020 1468.6595 1469.7409 1474.7129 1475.3056 1476.4514 1479.5420 1482.5511 1483.8346 1487.0987 1497.2047 1584.4233 1595.9724 1611.5515 1613.5569 2834.7106 2844.7283 2923.2205 2970.3661 2975.9629 2979.1402 2981.6176 2982.5810 2988.3931 2999.2835 3008.3022 3019.7720 3025.5240 3037.1887 3070.0240 3070.3144 3075.3902 3075.9420 3079.4188 3088.6542 3088.7579 3118.8520 3125.9690 3136.2717 3139.3437 3150.5055 3154.3313 3164.3199 3167.1341 3177.7793 3.9192 4.8410 4.2655 3.6135 6.6616 7.3382 5.0044 2.9363 4.1995 3.0574 4.1744 3.4963 1.8460 4.8688 2.2745 5.9601 1.6314 4.2209 2.0633 1.8329 2.3941 2.6276 1.7496 4.1150 2.6162 2.4028 2.9114 1.8679 5.1326 4.9297 7.4983 2.7482 4.0148 2.7937 2.8667 6.4587 2.8011 3.8312 4.0781 3.1438 5.6877 2.7176 4.2182 4.0048 6.5143 9.1982 6.0918 5.3996 1.7841 4.7001 1.9585 1.8982 3.7018 1.7536 1.1393 1.3938 1.1603 2.4889 2.4546 2.4892 1.2555 2.3310 1.8968 1.5915 1.8263 1.6710 3.9248 5.5989 2.3456 1.5135 1.4392 1.9290 6.0748 4.8925 1.3464 1.3785 3.9910 5.2973 2.2583 2.5912 2.2638 2.2764 2.0610 2.1354 1.6173 2.1205 2.4660 2.2710 1.8095 1.6572 1.2900 1.5364 1.0829 2.1481 1.1148 2.1107 1.8471 1.7183 1.8208 1.5487 1.8638 1.1643 1.4886 1.3194 1.1860 1.3374 1.2208 1.3355 1.3267 1.2379 1.4961 1.7670 1.3571 1.2830 1.2964 3.9262 1.2635 1.3444 3.4401 2.2376 2.1326 1.0868 1.0633 1.0640 1.0544 1.0585 1.0519 1.0486 2.5384 1.0674 1.0667 2.2472 1.0756 1.0759 6.7355 6.0804 6.1224 6.1819 1.0715 1.0709 1.0835 1.0587 1.0351 1.0645 1.0387 1.0383 1.0591 1.0841 1.0851 1.0859 1.0978 1.1010 1.0990 1.0989 1.0989 1.0985 1.1006 1.1004 1.1001 1.0863 1.0868 1.0866 1.0916 1.0954 1.0907 1.1013 1.0947 1.0989 0.0001 0.0007 0.0007 0.0012 0.0047 0.0076 0.0064 0.0050 0.0078 0.0096 0.0139 0.0140 0.0148 0.0429 0.0220 0.0758 0.0277 0.0880 0.0556 0.0523 0.0725 0.0855 0.0612 0.1564 0.1072 0.1022 0.1275 0.0926 0.3125 0.3385 0.5411 0.2410 0.3749 0.2658 0.2830 0.7111 0.3468 0.4930 0.5617 0.4794 0.9237 0.4492 0.7915 0.7630 1.3793 2.0063 1.3713 1.3052 0.5146 1.3990 0.6204 0.6196 1.2145 0.5984 0.4000 0.4934 0.4407 0.9587 1.0146 1.0525 0.5345 1.0213 0.8988 0.7639 0.8824 0.8454 2.0927 3.0009 1.3091 0.8471 0.8097 1.1122 3.5185 2.8358 0.7858 0.8173 2.4000 3.2052 1.4064 1.6564 1.4863 1.5069 1.4077 1.4664 1.1234 1.5000 1.7790 1.6490 1.3281 1.2388 1.0439 1.2474 0.8871 1.7833 0.9332 1.7994 1.5816 1.5251 1.6808 1.4325 1.7725 1.1179 1.4366 1.2905 1.1710 1.3558 1.2467 1.3981 1.3995 1.3115 1.6112 1.9344 1.4966 1.4211 1.4518 4.4372 1.4297 1.5227 3.9243 2.7280 2.6102 1.3433 1.3260 1.3468 1.3399 1.3472 1.3478 1.3448 3.2603 1.3767 1.3813 2.9152 1.4014 1.4209 9.9624 9.1250 9.3682 9.4829 5.0730 5.1061 5.4550 5.5038 5.4011 5.5665 5.4408 5.4418 5.5728 5.7457 5.7855 5.8342 5.9210 5.9840 6.1028 6.1033 6.1234 6.1236 6.1490 6.1852 6.1840 6.2258 6.2570 6.2969 6.3389 6.4058 6.3941 6.4971 6.4694 6.5381 0.0586 0.0579 0.0962 0.1056 0.7194 0.2280 0.3079 0.0335 0.7626 0.3595 0.5852 0.4574 0.0120 0.2478 1.0848 1.1565 1.2691 0.4281 0.9949 0.1090 1.1009 1.2323 0.4087 0.7314 0.1239 1.7302 2.6027 1.4961 1.5093 0.5442 8.0722 1.8092 0.5275 0.1685 6.4961 0.3774 0.2536 8.2683 2.2340 1.4798 6.5813 10.6016 5.4958 2.2311 21.5447 11.1132 4.2897 7.1008 48.7698 21.3258 14.5702 1.6548 4.4909 27.0121 6.0915 87.2225 6.2090 24.4190 2.7791 5.9478 0.1881 9.2677 8.0442 5.9037 6.7559 21.8113 124.0607 126.1526 24.1401 6.1136 1.3403 119.3582 16.7054 69.8070 1.9585 5.5656 63.4584 128.2406 3.7344 21.8253 7.9474 5.0975 1.4123 40.0647 12.7769 44.4335 14.0877 51.1126 9.8652 27.7757 2.1636 2.6482 1.3368 4.6051 2.1287 23.0670 7.2864 21.5688 48.1327 17.2871 106.4629 22.3919 48.8474 21.1685 19.4912 1.3333 30.2676 12.8377 1.6126 14.5406 3.7055 7.0382 9.8736 12.4035 18.9973 2.6345 26.4486 12.3613 4.7136 13.1326 13.1370 3.7443 6.5762 8.2154 4.6992 8.6000 8.7971 5.0827 16.7563 10.1976 5.9159 10.1370 16.1408 2.0546 6.8120 1.4835 11.1092 4.6098 28.7850 171.6761 32.2097 15.4361 30.0876 19.6938 43.0357 23.7209 41.0918 9.0366 23.4450 23.9116 21.1655 16.9973 4.6714 52.4309 36.0766 110.7889 48.5397 44.9055 24.9606 6.1979 0.2637 4.2916 20.1759 35.7600 6.5718 22.8427 4.8553 14.2390 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.05 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 -0.04 0.01 -0.02 0.05 0.01 0.01 -0.05 0.01 0.03 -0.06 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.03 0.01 0.03 -0.10 -0.01 -0.04 0.07 0.03 0.00 0.06 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 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