Gaussian 09 GINC-KIMIK2125 CBGUSER 000052828 EM64L-G09RevD.01 18-May-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 345.23870319999975 0 1 AuxInfo=1/0/N:19,20,14,16,18,17,23,24,25,26,7,8,13,9,10,11,22,27,12,21,15,6,1,5,2,4,3/E:(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:53FOOO1NCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s2s6;s6;s5;s13;s3s12;s12;s14;s15;s16;s18s19;s4s17;s21;s22;s22;s23;s24;s1s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s2;s17;s17;s18;s19;s20;s3;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20099.inp" -scrdir="/scratch/" chk=000052828.chk nprocshared=8 mem=31GB #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 000052828 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 43 15 49 21 9 10 13 7 8 11 12 9 28 29 10 30 31 32 33 34 35 36 37 15 16 14 38 39 17 40 41 18 19 42 21 44 45 20 46 20 47 48 22 23 24 25 50 26 51 27 52 27 53 1.3393 1.414 0.9719 1.3626 0.9726 1.2287 1.4651 1.465 1.4626 1.5558 1.5553 1.5471 1.5458 1.5324 1.0972 1.0994 1.5326 1.0997 1.0947 1.0966 1.0974 1.0936 1.0972 1.092 1.0937 1.3916 1.3919 1.53 1.0974 1.0975 1.5311 1.0989 1.0947 1.3948 1.3949 1.083 1.5222 1.0961 1.0953 1.3949 1.0867 1.3947 1.0862 1.0861 1.4908 1.377 1.377 1.3949 1.085 1.3949 1.0858 1.3948 1.0861 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 9 9 10 7 7 7 8 8 11 6 6 6 9 9 28 6 6 6 10 10 30 5 5 5 7 7 32 5 5 5 8 8 34 2 2 2 6 6 36 6 6 15 5 5 5 14 14 38 13 13 13 17 17 40 3 3 12 12 12 19 14 14 14 21 21 44 15 15 20 16 16 20 18 18 19 4 4 17 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 43 49 10 13 13 8 11 12 11 12 12 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 36 37 36 37 37 15 16 16 14 38 39 38 39 39 17 40 41 40 41 41 12 18 18 19 42 42 21 44 45 44 45 45 20 46 46 20 47 47 19 48 48 17 22 22 23 24 24 25 50 50 26 51 51 27 52 52 27 53 53 25 26 26 108.1879 109.0614 110.9285 110.5703 110.5803 107.049 109.2339 112.9282 110.3454 110.2234 107.0767 114.1814 111.6061 109.6606 108.664 105.5158 106.79 114.0004 109.0593 111.8626 108.4496 107.1784 105.9315 111.0147 111.4097 109.4295 110.5243 107.6645 106.6246 111.3493 111.8854 111.3322 104.7428 110.2048 107.0515 108.3226 108.8704 106.9953 115.3999 111.5108 105.4055 120.5231 119.0395 120.4374 110.2241 109.9082 111.4573 108.5276 109.4585 107.1743 112.2951 107.0235 113.456 108.0566 111.2731 104.1711 120.9716 119.2429 119.7856 119.772 124.0439 116.1755 113.4009 109.8756 109.0243 107.6121 108.2536 108.5566 120.0057 120.7823 119.212 120.009 120.0581 119.9325 119.9903 120.0084 120.0012 122.2877 119.0857 118.62 118.6742 118.698 122.6278 118.6808 122.7869 118.524 118.687 122.0804 119.2316 120.0061 120.0359 119.9576 119.9974 120.032 119.9706 120.0116 119.9877 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 49 49 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 16 16 6 6 15 15 5 5 5 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 3 3 12 12 12 12 42 42 14 14 44 44 45 45 15 15 46 46 16 16 47 47 4 4 17 17 21 21 24 24 21 21 23 23 22 22 50 50 22 22 51 51 23 23 52 52 24 24 53 53 2 2 2 3 3 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 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 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 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 15 15 9 9 9 9 9 9 10 10 10 10 10 10 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 36 37 12 18 7 32 33 7 32 33 8 34 35 8 34 35 14 38 39 14 38 39 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 36 37 2 36 37 2 36 37 15 16 15 16 15 16 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 3 18 3 18 19 42 19 42 17 40 41 17 40 41 17 40 41 21 44 45 21 44 45 21 44 45 20 46 20 46 20 47 20 47 4 22 4 22 4 22 19 48 19 48 18 48 18 48 23 24 23 24 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 1 26 1 26 1 25 1 25 -79.825 46.3814 159.8362 -179.9863 0.0105 59.4142 -64.2311 178.1126 -177.527 58.8277 -58.8286 -59.4179 -176.2557 64.0003 177.5291 60.6913 -59.0526 175.9534 56.377 -62.294 -60.7859 179.6378 60.9667 49.0213 172.7422 -69.1308 -70.461 53.2598 171.3868 170.5084 -65.7707 52.3563 -48.7319 72.623 -170.5349 70.0326 -168.6126 -51.7704 -171.9091 -50.5542 66.288 -63.0698 174.6267 54.4123 179.5069 57.2034 -63.011 59.5335 -62.77 177.0156 -179.6707 0.3214 -59.9954 119.9967 60.056 -119.9518 -55.9913 68.1589 -175.7481 178.7183 -57.1314 58.9615 64.5007 -171.3491 -55.2561 55.6918 176.8027 -68.3666 -66.0005 55.1104 169.941 -179.9547 -58.8438 55.9869 -0.006 179.9973 -179.9981 0.0052 179.9967 1.1033 -0.0111 -178.9045 -59.8831 -178.3006 67.3719 60.5271 -57.8904 -172.2179 177.1867 58.7691 -55.5583 -176.7761 -56.3106 62.5447 -58.9697 61.4958 -179.6489 54.8124 175.2779 -65.8668 -179.9943 -0.0134 0.0025 179.9834 0.0093 -179.7511 178.9876 -0.7728 28.7298 -152.2171 -93.009 86.0441 149.8433 -31.1036 -0.0043 179.9341 -179.9855 -0.0471 -0.0016 -179.94 179.7591 -0.1793 149.0698 -30.9869 -30.0142 149.9291 179.9395 -1.1253 -0.0014 178.9337 -179.9304 -0.2911 0.0106 179.6498 -0.0028 179.7717 -178.9839 0.7906 -0.0156 179.9212 -179.6653 0.2715 179.9729 -0.0023 0.1983 -179.777 -179.9636 0.0116 0.0995 -179.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18493 LenP2D= 56309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.01D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00208 0.00299 0.00385 0.00549 0.00628 0.00713 0.00806 0.00941 0.01006 0.01117 0.01556 0.01899 0.01992 0.02138 0.02147 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02163 0.02170 0.02181 0.02188 0.02201 0.02211 0.02255 0.02285 0.02355 0.02859 0.03182 0.03608 0.03793 0.03819 0.03974 0.04220 0.04360 0.04802 0.04881 0.04919 0.04963 0.05256 0.05427 0.05579 0.05718 0.05803 0.05837 0.06507 0.07175 0.07394 0.08299 0.08334 0.08470 0.09058 0.09211 0.09461 0.09530 0.09581 0.09744 0.11793 0.12049 0.12470 0.12847 0.12999 0.13685 0.13865 0.15271 0.15488 0.15890 0.15973 0.16000 0.16000 0.16003 0.16005 0.16016 0.16051 0.16186 0.16351 0.18187 0.19714 0.21431 0.21902 0.22000 0.22023 0.22313 0.22610 0.22801 0.23580 0.23863 0.24238 0.24993 0.25045 0.25123 0.25294 0.26358 0.26712 0.27023 0.27865 0.28050 0.29111 0.29496 0.29985 0.30245 0.31079 0.33158 0.33718 0.33728 0.33754 0.33828 0.33961 0.33977 0.33997 0.34011 0.34037 0.34102 0.34167 0.34205 0.34320 0.34482 0.34552 0.34917 0.34951 0.35210 0.35253 0.35262 0.35269 0.35293 0.35318 0.35404 0.35533 0.36012 0.38951 0.40294 0.41881 0.42675 0.42871 0.43617 0.44423 0.46094 0.46449 0.46479 0.46550 0.47601 0.48894 0.49610 0.50599 0.52729 0.52825 0.53846 0.55191 0.90522 RFO step: Lambda=-1.08014027D-07. 1 2 0.00069931 0.00000057 0.00000043 0.00000004 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 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 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 2.65922 2.78122 1.87426 2.67325 1.87029 2.39705 2.80532 2.80456 2.80698 2.94520 2.95731 2.95973 2.92789 2.91116 2.09135 2.09206 2.91294 2.09220 2.08395 2.11695 2.09117 2.08755 2.11971 2.09068 2.08026 2.70208 2.68430 2.91829 2.09474 2.11723 2.90804 2.09130 2.08721 2.67296 2.67139 2.06478 2.88241 2.09571 2.10257 2.66487 2.07637 2.66505 2.06906 2.06946 2.84710 2.68649 2.68809 2.66541 2.06769 2.65908 2.06864 2.65700 2.06666 2.66006 2.06675 1.88662 1.92491 1.92460 1.95696 1.97273 1.87308 1.90989 1.94713 1.93140 1.92662 1.87630 1.97589 1.91593 1.90548 1.89258 1.87699 1.89512 1.98164 1.88287 1.92137 1.88943 1.90975 1.87541 1.94539 1.94130 1.89034 1.92481 1.89871 1.86050 1.94587 1.90169 1.93274 1.89148 1.92887 1.86052 1.96051 1.93851 1.81521 1.91265 1.93452 1.90000 2.13347 2.12809 2.02120 1.97057 1.87111 1.94561 1.90543 1.90411 1.86337 1.94721 1.89971 1.94085 1.92559 1.90525 1.84249 2.06726 2.08689 2.12897 2.14549 2.07374 2.06395 1.98881 1.92867 1.88056 1.90990 1.90855 1.84124 2.10082 2.08765 2.09471 2.08920 2.09240 2.10158 2.08040 2.09368 2.10909 2.11834 2.09161 2.07313 2.14191 2.06354 2.07771 2.10827 2.10084 2.07405 2.11281 2.05827 2.11210 2.06148 2.12778 2.09392 2.05871 2.12943 2.09504 2.06722 2.06859 2.14738 -1.05652 1.09256 3.13364 3.14080 -0.01310 1.03447 -1.12148 3.12265 -3.03399 1.09324 -0.94581 -1.02319 -3.11003 1.13215 3.05409 0.96725 -1.07376 2.87034 0.77122 -1.26219 -1.22428 2.95978 0.92638 0.88617 3.00363 -1.20404 -1.21043 0.90703 2.98255 2.99866 -1.16706 0.90845 -0.87832 1.21560 -3.02607 1.20454 -2.98473 -0.94321 -3.00369 -0.90977 1.13175 -1.06472 3.05493 0.95751 -3.12524 0.99441 -1.10300 1.05276 -1.11077 3.07500 -3.05769 0.11691 -0.97670 2.19790 1.13149 -1.97709 -0.99776 1.16753 -3.08097 -3.12832 -0.96303 1.07166 1.10868 -3.00922 -0.97453 0.97702 3.06990 -1.18051 -1.11317 0.97971 3.01248 3.13113 -1.05917 0.97359 -0.00727 -3.13624 3.10321 -0.02577 3.13211 -0.01289 0.02152 -3.12347 -0.98597 -3.11491 1.14570 1.09339 -1.03556 -3.05813 3.12372 0.99477 -1.02780 2.89477 -1.22959 0.77375 -1.27447 0.88436 2.88770 0.74273 2.90156 -1.37829 -3.11556 0.02261 0.01327 -3.13174 -0.00453 3.13818 3.14045 -0.00002 -0.12915 3.02817 -2.29809 0.85922 1.97629 -1.14958 0.00509 3.14142 -3.13308 0.00326 -0.00938 3.13752 3.13109 -0.00520 -3.07093 0.06267 0.05519 -3.09440 3.13458 0.00076 0.00105 -3.13278 -3.13821 0.00183 -0.00431 3.13573 0.00283 -3.13819 3.13677 -0.00425 0.00352 -3.13891 -3.13648 0.00428 3.13898 -0.00370 -0.00317 3.13733 3.14106 0.00056 0.00028 -3.14022 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00012 0.00008 0.00011 -0.00015 0.00004 -0.00005 -0.00001 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00007 -0.00001 -0.00003 -0.00004 0.00007 -0.00201 -0.00186 -0.00192 -0.00064 -0.00084 -0.00031 -0.00023 -0.00024 -0.00022 -0.00014 -0.00014 0.00015 0.00016 0.00013 0.00006 0.00007 0.00005 -0.00064 -0.00056 -0.00053 -0.00054 -0.00046 -0.00043 0.00024 0.00028 0.00024 0.00036 0.00040 0.00036 0.00030 0.00034 0.00030 -0.00033 -0.00027 -0.00021 -0.00043 -0.00037 -0.00031 -0.00026 -0.00020 -0.00015 0.00188 0.00172 0.00165 0.00200 0.00185 0.00178 0.00183 0.00167 0.00160 -0.00009 -0.00001 -0.00015 -0.00006 -0.00008 0.00000 0.00007 -0.00002 -0.00003 0.00011 0.00001 0.00001 0.00012 0.00002 0.00002 0.00016 0.00020 0.00016 0.00010 0.00013 0.00009 0.00005 0.00009 0.00004 -0.00013 0.00007 -0.00021 -0.00001 0.00000 0.00009 0.00007 0.00016 0.00061 0.00019 0.00051 0.00052 0.00010 0.00042 0.00045 0.00002 0.00034 -0.00023 -0.00042 -0.00042 0.00007 -0.00012 -0.00012 -0.00009 -0.00028 -0.00029 0.00013 0.00015 -0.00007 -0.00006 -0.00006 -0.00002 -0.00015 -0.00011 0.00029 0.00003 0.00028 0.00002 0.00024 -0.00002 0.00009 0.00000 0.00007 -0.00001 -0.00002 0.00006 -0.00006 0.00003 -0.00025 -0.00022 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00009 0.00000 0.00005 0.00003 0.00008 -0.00001 0.00003 0.00007 0.00011 -0.00003 0.00004 -0.00007 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00006 2.65932 2.78128 1.87422 2.67335 1.87030 2.39704 2.80528 2.80459 2.80695 2.94515 2.95728 2.95970 2.92788 2.91116 2.09138 2.09208 2.91291 2.09220 2.08395 2.11696 2.09118 2.08753 2.11975 2.09071 2.08028 2.70201 2.68428 2.91838 2.09472 2.11723 2.90785 2.09129 2.08717 2.67295 2.67137 2.06477 2.88241 2.09583 2.10256 2.66485 2.07637 2.66507 2.06906 2.06946 2.84715 2.68645 2.68809 2.66544 2.06769 2.65904 2.06865 2.65696 2.06666 2.66004 2.06675 1.88660 1.92482 1.92464 1.95698 1.97276 1.87301 1.90987 1.94705 1.93134 1.92674 1.87641 1.97589 1.91587 1.90553 1.89265 1.87697 1.89509 1.98152 1.88295 1.92135 1.88949 1.90974 1.87543 1.94545 1.94122 1.89038 1.92476 1.89872 1.86052 1.94593 1.90171 1.93274 1.89143 1.92882 1.86053 1.96050 1.93859 1.81503 1.91273 1.93454 1.90000 2.13357 2.12798 2.02120 1.97054 1.87107 1.94574 1.90540 1.90413 1.86331 1.94731 1.89975 1.94073 1.92586 1.90518 1.84227 2.06732 2.08677 2.12902 2.14547 2.07375 2.06397 1.98863 1.92888 1.88044 1.90974 1.90886 1.84120 2.10077 2.08769 2.09471 2.08922 2.09239 2.10158 2.08041 2.09367 2.10909 2.11838 2.09150 2.07321 2.14202 2.06339 2.07775 2.10822 2.10083 2.07411 2.11284 2.05821 2.11213 2.06147 2.12778 2.09394 2.05864 2.12951 2.09504 2.06719 2.06855 2.14744 -1.05854 1.09070 3.13172 3.14016 -0.01393 1.03416 -1.12172 3.12241 -3.03421 1.09310 -0.94595 -1.02304 -3.10988 1.13228 3.05415 0.96731 -1.07371 2.86971 0.77066 -1.26272 -1.22481 2.95933 0.92595 0.88641 3.00392 -1.20380 -1.21007 0.90744 2.98291 2.99896 -1.16672 0.90875 -0.87865 1.21533 -3.02628 1.20411 -2.98510 -0.94352 -3.00395 -0.90997 1.13160 -1.06285 3.05665 0.95916 -3.12324 0.99626 -1.10123 1.05459 -1.10909 3.07660 -3.05778 0.11690 -0.97685 2.19784 1.13141 -1.97709 -0.99769 1.16751 -3.08100 -3.12821 -0.96302 1.07166 1.10880 -3.00919 -0.97451 0.97719 3.07010 -1.18036 -1.11307 0.97984 3.01257 3.13118 -1.05908 0.97364 -0.00740 -3.13617 3.10300 -0.02577 3.13210 -0.01280 0.02160 -3.12331 -0.98535 -3.11473 1.14621 1.09391 -1.03546 -3.05771 3.12416 0.99479 -1.02746 2.89454 -1.23001 0.77333 -1.27440 0.88424 2.88757 0.74264 2.90128 -1.37858 -3.11543 0.02276 0.01320 -3.13179 -0.00459 3.13816 3.14030 -0.00014 -0.12885 3.02820 -2.29781 0.85924 1.97653 -1.14960 0.00517 3.14142 -3.13301 0.00324 -0.00940 3.13758 3.13103 -0.00517 -3.07118 0.06245 0.05520 -3.09436 3.13460 0.00070 0.00103 -3.13287 -3.13821 0.00188 -0.00428 3.13581 0.00281 -3.13817 3.13684 -0.00414 0.00349 -3.13887 -3.13655 0.00428 3.13900 -0.00369 -0.00319 3.13731 3.14106 0.00056 0.00021 -3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.005367 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.083897e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 43 15 49 21 9 10 13 7 8 11 12 9 28 29 10 30 31 32 33 34 35 36 37 15 16 14 38 39 17 40 41 18 19 42 21 44 45 20 46 20 47 48 22 23 24 25 50 26 51 27 52 27 53 1.4072 1.4718 0.9918 1.4146 0.9897 1.2685 1.4845 1.4841 1.4854 1.5585 1.5649 1.5662 1.5494 1.5405 1.1067 1.1071 1.5415 1.1071 1.1028 1.1202 1.1066 1.1047 1.1217 1.1063 1.1008 1.4299 1.4205 1.5443 1.1085 1.1204 1.5389 1.1067 1.1045 1.4145 1.4136 1.0926 1.5253 1.109 1.1126 1.4102 1.0988 1.4103 1.0949 1.0951 1.5066 1.4216 1.4225 1.4105 1.0942 1.4071 1.0947 1.406 1.0936 1.4076 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 15 9 9 10 7 7 7 8 8 11 6 6 6 9 9 28 6 6 6 10 10 30 5 5 5 7 7 32 5 5 5 8 8 34 2 2 2 6 6 36 6 6 15 5 5 5 14 14 38 13 13 13 17 17 40 3 3 12 12 12 19 14 14 14 21 21 44 15 15 20 16 16 20 18 18 19 4 4 17 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 43 49 10 13 13 8 11 12 11 12 12 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 36 37 36 37 37 15 16 16 14 38 39 38 39 39 17 40 41 40 41 41 12 18 18 19 42 42 21 44 45 44 45 45 20 46 46 20 47 47 19 48 48 17 22 22 23 24 24 25 50 50 26 51 51 27 52 52 27 53 53 25 26 26 108.0955 110.2893 110.2714 112.1254 113.029 107.3194 109.4289 111.5622 110.6612 110.387 107.5042 113.2101 109.7748 109.1759 108.4369 107.5438 108.5823 113.5395 107.8806 110.0861 108.2564 109.4207 107.4532 111.4626 111.2281 108.3082 110.2837 108.7882 106.5989 111.4899 108.9588 110.738 108.3739 110.5161 106.6001 112.3289 111.0683 104.0041 109.5869 110.8399 108.8617 122.2388 121.9303 115.806 112.9054 107.2067 111.4751 109.1732 109.0974 106.7631 111.5667 108.8453 111.2028 110.3284 109.1629 105.567 118.4453 119.5699 121.9809 122.9276 118.8163 118.2558 113.9506 110.5048 107.748 109.4293 109.3517 105.4952 120.3681 119.6135 120.0181 119.7026 119.8856 120.4118 119.1984 119.9591 120.8418 121.3718 119.8406 118.7814 122.7223 118.2321 119.0441 120.7949 120.3693 118.8343 121.0554 117.9301 121.0144 118.114 121.913 119.973 117.9553 122.0076 120.0371 118.4429 118.5214 123.0357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 43 43 43 49 49 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 16 16 6 6 15 15 5 5 5 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 3 3 12 12 12 12 42 42 14 14 44 44 45 45 15 15 46 46 16 16 47 47 4 4 17 17 21 21 24 24 21 21 23 23 22 22 50 50 22 22 51 51 23 23 52 52 24 24 53 2 2 2 3 3 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 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 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 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 15 15 9 9 9 9 9 9 10 10 10 10 10 10 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 36 37 12 18 7 32 33 7 32 33 8 34 35 8 34 35 14 38 39 14 38 39 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 36 37 2 36 37 2 36 37 15 16 15 16 15 16 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 3 18 3 18 19 42 19 42 17 40 41 17 40 41 17 40 41 21 44 45 21 44 45 21 44 45 20 46 20 46 20 47 20 47 4 22 4 22 4 22 19 48 19 48 18 48 18 48 23 24 23 24 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 1 26 1 26 1 25 1 -60.5344 62.5993 179.5442 179.9548 -0.7503 59.2709 -64.2562 178.9147 -173.8347 62.6382 -54.1909 -58.6243 -178.1917 64.8674 174.9865 55.4191 -61.5218 164.4586 44.1875 -72.318 -70.1458 169.5831 53.0775 50.7738 172.0955 -68.9864 -69.3524 51.9693 170.8874 171.8106 -66.8677 52.0504 -50.3241 69.6488 -173.3808 69.015 -171.0122 -54.0417 -172.0987 -52.1259 64.8445 -61.0042 175.0345 54.8616 -179.0633 56.9754 -63.1975 60.3189 -63.6423 176.1847 -175.1927 6.6984 -55.9607 125.9304 64.8299 -113.279 -57.1673 66.8945 -176.5265 -179.2395 -55.1776 61.4013 63.5227 -172.4155 -55.8365 55.9792 175.8925 -67.6385 -63.7801 56.1331 172.6022 179.4005 -60.6862 55.7829 -0.4165 -179.6935 177.8007 -1.4763 179.4565 -0.7385 1.2333 -178.9617 -56.4918 -178.4714 65.6439 62.6466 -59.333 -175.2177 178.9757 56.9961 -58.8886 165.858 -70.4502 44.3326 -73.0219 50.67 165.4528 42.5551 166.2469 -78.9703 -178.5087 1.2957 0.7604 -179.4352 -0.2594 179.8046 179.9346 -0.0014 -7.3996 173.5012 -131.6711 49.2297 113.2329 -65.8663 0.2914 179.9902 -179.5122 0.1866 -0.5374 179.7666 179.3983 -0.2978 -175.9513 3.5907 3.162 -177.296 179.5983 0.0434 0.0599 -179.4949 -179.8064 0.1049 -0.2472 179.6641 0.162 -179.8053 179.7236 -0.2437 0.2015 -179.8461 -179.707 0.2454 179.8502 -0.2121 -0.1818 179.7558 179.9696 0.032 0.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.23870319999975 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0.03607 -0.06870 0.06087 -0.02351 -0.02106 -0.03538 -0.00085 0.02559 0.12279 0.01146 0.04780 0.00276 -0.00519 -0.00344 -0.00098 0.01087 -0.10215 -0.01598 0.03203 -0.00582 0.01779 -0.00642 -0.00250 -0.00254 -0.00139 -0.00174 0.00077 -0.00019 0.00490 -0.00027 -0.00021 -0.00076 0.01740 -0.00010 0.00743 -0.00150 -0.00002 0.00003 -0.00835 0.00003 0.00223 -0.09215 0.00784 -0.00333 -0.00467 -0.01967 -0.02338 0.03404 0.02412 -0.01576 -0.00061 0.01592 0.00690 0.00885 -0.02624 -0.01306 0.01833 -0.00903 0.01569 0.04958 0.03711 -0.00636 -0.01471 0.01561 -0.00441 0.00357 -0.01445 -0.00568 -0.02780 -0.01874 -0.01043 -0.03908 0.02996 -0.00480 0.08097 -0.01443 -0.00811 0.00034 -0.00488 0.01766 0.01572 -0.01987 0.00684 0.02371 0.01709 -0.00466 0.02163 0.02077 0.05517 0.04766 -0.01577 0.04899 -0.01403 -0.06977 0.00614 0.01351 0.00880 0.10549 0.00521 0.01330 -0.00153 0.05791 0.02358 0.03790 -0.02198 -0.01390 0.01537 0.02684 -0.03318 0.10379 0.01332 0.01713 -0.03405 0.00936 -0.03031 -0.01863 0.01365 -0.02687 0.02285 0.01176 0.04792 -0.01573 0.00384 -0.03688 0.00771 -0.00902 0.00052 -0.02629 -0.00233 -0.04421 -0.00698 0.07655 0.01104 0.01165 -0.00823 0.01210 0.05408 -0.02061 0.02111 -0.00416 -0.04620 0.00569 0.01991 -0.00246 0.02237 0.01148 0.04254 0.03194 0.01830 0.01378 -0.03393 0.00842 0.02695 -0.00734 -0.01850 -0.00413 0.02943 -0.09566 0.00545 -0.02173 0.03727 -0.04334 -0.03410 0.00937 -0.01213 -0.03596 0.01277 0.02689 0.01203 0.01809 -0.01482 -0.07060 -0.08589 -0.07785 0.02117 0.02646 0.01784 0.00002 -0.16556 0.05469 -0.00886 0.01410 -0.27348 -0.01484 -0.04678 0.05466 0.06349 -0.01178 -0.04005 -0.05918 0.01012 -0.01647 -0.07649 0.00523 -0.02644 -0.03757 0.15135 0.04967 -0.08786 0.20312 0.40581 -0.03313 -0.13155 -0.02101 -0.02488 -0.99328 0.11568 -0.05461 -0.07017 0.21157 -0.19285 -0.00356 0.09139 -0.03500 0.14368 0.12803 0.51573 -0.09472 0.48084 0.26156 0.49160 -0.32788 -0.30983 0.04193 -0.00870 -0.00447 -0.03230 -0.00081 -0.00020 -0.04596 0.01847 -0.00160 0.00762 -0.00085 -0.00114 -0.01104 0.00123 0.00064 0.00213 0.00095 0.00041 -0.00232 -0.00101 0.00051 0.00151 -0.00009 -0.00271 -0.00050 -0.00056 0.00101 -0.01493 0.00031 0.00021 -0.00001 0.00014 -0.00177 -0.00087 -0.00010 0.00000 -0.00021 0.00000 -0.00004 0.00265 0.00112 0.00001 -0.00115 0.00000 -0.00083 0.00253 0.00005 -0.00143 0.00001 0.00002 0.00015 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00052 -0.00003 0.00004 0.00005 0.02216 0.00003 0.00962 -0.00003 -0.00073 -0.00216 -0.00010 0.00022 0.00337 0.00494 0.01076 0.00033 0.00219 -0.00258 0.00672 -0.00813 0.00783 0.01388 0.00591 -0.01302 0.00264 0.00497 0.00791 0.00788 0.00003 -0.01422 -0.00565 0.01276 0.01221 -0.01036 0.00702 -0.02611 0.00979 0.00840 -0.04069 -0.08053 0.01232 -0.04191 0.03151 -0.06059 0.05845 -0.03126 0.01233 -0.02145 -0.00761 0.02643 0.09400 0.00961 0.04901 0.00573 -0.01273 -0.01122 -0.00444 0.01479 -0.11052 -0.01630 0.03270 -0.01432 0.02434 -0.00882 -0.00226 -0.00384 -0.00286 -0.00452 0.00097 -0.00060 0.01040 -0.00110 -0.00006 -0.00067 0.03012 0.00061 0.03286 -0.00960 0.00045 0.00079 -0.03599 0.00033 0.00565 -0.46958 0.05380 -0.04582 -0.04807 -0.13760 -0.12303 0.18509 0.23125 0.13803 -0.11675 0.20907 0.03747 0.21507 -0.46841 -0.16763 0.52515 0.05015 0.09376 0.37891 0.20455 -0.19928 0.07101 0.27275 0.02235 -0.10924 -0.18575 -0.09178 -0.09993 -0.13109 -0.05555 -0.22857 0.24551 0.01999 0.50985 -0.05338 -0.18507 0.04445 0.00335 0.21155 0.07081 -0.20453 0.10571 0.42700 0.17878 -0.00057 0.40694 0.44846 0.66303 0.59879 -0.27543 0.71190 -0.31398 -0.92979 0.32423 0.45629 -0.13435 0.40076 0.20134 -0.17027 -0.21291 1.20947 0.72307 -0.27035 -0.01036 0.15252 -0.33283 0.47328 -0.66095 1.62049 0.37862 0.32939 -0.61547 -0.15354 -1.11507 -0.48110 0.52323 -0.18494 0.35766 0.27738 0.27947 -0.18869 -0.01433 -0.23608 0.13432 -0.08361 -0.05679 -0.28971 -0.02974 -0.40516 -0.16687 0.67306 0.16487 0.07562 -0.18032 0.22907 0.56930 0.15819 0.07053 0.07112 -0.64745 0.48821 -0.58751 0.04433 -0.07006 -0.64638 0.58412 -0.14950 0.47510 0.43662 -1.42173 -0.30668 0.23250 -1.73210 0.15466 0.49437 0.45497 -1.90259 -0.04278 -1.08694 1.19122 -0.92836 -0.26000 -0.08643 -0.28615 -0.67209 -0.25085 0.32613 -0.29477 0.21171 0.33253 0.19175 0.13464 -0.24941 -0.17460 -0.40435 -0.24794 0.25227 0.73149 -0.03859 -0.02717 -0.19939 0.52195 -0.31550 -0.08843 -0.76897 -0.41467 -0.16909 0.12940 0.27555 -0.02694 -0.67037 -0.33447 0.34620 -0.21042 -0.13036 -0.44998 -0.14629 0.22873 -1.03743 -2.37570 0.33967 0.86094 0.14356 0.38799 2.45841 -0.38793 0.12058 0.26873 -0.66922 0.66490 -0.09717 -0.25667 0.12563 -0.16224 -0.35315 -1.51212 0.27520 -1.36730 -0.79315 -1.64670 1.17213 1.09501 -0.17169 0.01120 0.06927 0.04271 0.00284 -0.00575 0.08339 -0.08111 0.00709 -0.07423 0.01280 0.00757 0.14302 -0.04731 0.01087 -0.00461 -0.00512 -0.00440 0.02527 0.03616 0.00664 0.00555 -0.01224 0.01744 0.00013 0.00609 -0.00120 0.06551 -0.00287 0.00256 0.00005 0.00008 0.00225 -0.01207 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -3.0731 -2.8995 -0.8535 4.3104 -173.8672 -165.0096 -142.8527 12.0737 11.4113 6.6392 -13.2907 -4.4331 17.7238 12.0737 11.4113 6.6392 -72.0205 -37.2093 -13.9404 -64.8422 -142.1493 -66.6617 -9.0917 -38.5966 1.9630 6.2395 -15141.8635 -4176.1533 -1002.7299 374.2667 123.4571 225.4990 37.3475 74.7442 40.6394 -3425.8891 -2281.6385 -795.4615 184.3326 87.3136 49.2684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.23870319999975 AuxInfo=1/0/N:19,20,14,16,18,17,23,24,25,26,7,8,13,9,10,11,22,27,12,21,15,6,1,5,2,4,3/E:(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:53FOOO1NCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s2s6;s6;s5;s13;s3s12;s12;s14;s15;s16;s18s19;s4s17;s21;s22;s22;s23;s24;s1s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s2;s17;s17;s18;s19;s20;s3;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2725935 0.0726450 0.0637143 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= 303 304 304 304 304 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 23005 NPrTT= 117048 LenC2= 18155 LenP2D= 55080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.40D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 298 298 298 298 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1232.07734660706 -1232.25329300935 -0.175946402293 -1232.46495409676 -0.211661087414 -1229.46415047929 3.000803617470 -1232.24244985247 -2.778299373178 -1232.55829175818 -0.315841905708 -1232.57265146401 -0.014359705826 -1232.57342903984 -0.000777575834 -1232.57374208547 -0.000313045627 -1232.57374865190 -0.000006566435 -1232.57368309848 0.000065553420 -1232.57368324319 -0.000000144714 -1232.57368387684 -0.000000633650 -1232.57368435276 -0.000000475914 -1232.57368437449 -0.000000021728 -1232.57368437640 -0.000000001915 -1232.57368437663 -0.000000000232 -1232.57368437669 -0.000000000059 -1232.57368438 18 1.228321966811e+03 -7.688614486918e+03 2.822552473544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20905622e+00 -1.14074760e+00 -3.35796957e-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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.017061395 -0.045413134 0.003538315 -0.029078763 0.021424831 0.019319485 0.010619608 0.022287689 -0.023249598 0.024640739 0.040266332 -0.028770063 0.003076754 -0.000146122 0.003834597 0.008457677 -0.000869251 -0.010725688 0.001041600 -0.002963902 0.001163496 0.000571325 -0.001249059 -0.000022704 -0.005153001 -0.011305408 0.003049244 -0.006574863 -0.017463366 0.002150191 0.015975358 0.005748714 -0.007275579 0.025801165 0.040517105 0.009906528 0.012733141 -0.009783891 -0.003738606 0.014500327 0.016548423 0.007899678 -0.008712996 -0.020034354 0.014747790 -0.008272565 -0.012959466 0.007489489 -0.002390602 -0.006034472 -0.011686819 -0.005954404 -0.010280034 -0.000007081 -0.003547523 -0.007980950 0.010746582 -0.005085195 -0.010025279 0.000701623 -0.016845680 -0.020798385 0.019135997 -0.022409676 0.039072003 0.000057157 -0.001954939 -0.022025745 0.016837131 0.017013967 -0.014642231 -0.015560684 -0.003207477 -0.010823683 0.016209298 0.010565060 -0.006226533 -0.013681258 -0.015460924 0.040308986 -0.002732573 -0.006995886 0.000926812 -0.000247616 0.002527610 -0.005627714 0.000448398 0.002674278 -0.002821837 0.004268084 -0.005740819 -0.002399043 -0.005274118 -0.007249242 0.011804542 -0.006469677 0.003575068 0.002312207 0.004879123 0.007961541 0.002638573 -0.000101778 -0.005940987 0.011550064 -0.007771026 0.006867559 -0.009212900 -0.009112069 0.003378126 0.006048102 0.004176003 -0.000437192 0.000541580 0.007002309 -0.006000572 0.011936726 -0.006849311 0.004763003 0.004552976 -0.000893630 -0.003014008 -0.003082121 -0.004507357 0.004243362 0.008052421 0.000258660 -0.010349126 -0.011433581 0.001607949 -0.001657247 0.001008958 0.008992281 -0.004837985 -0.003963919 0.005671268 -0.002076505 -0.003459372 -0.007865177 -0.001205799 -0.002693751 0.005591244 -0.003040277 -0.005724751 -0.000202692 -0.003879712 -0.006782438 -0.013996839 -0.004200842 0.003518245 0.002180278 -0.000341522 0.006333144 -0.001798194 -0.000049897 -0.005019113 0.004426154 0.003617565 -0.004152632 -0.003748211 0.045413134 0.012254200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.60995442194 -1232.60998586712 -0.000031445180 -1232.60998497184 0.000000895287 -1232.60998625347 -0.000001281637 -1232.60998627100 -0.000000017527 -1232.60998628629 -0.000000015292 -1232.60998628710 -0.000000000811 -1232.60998628720 -0.000000000094 -1232.60998628720 -0.000000000003 -1232.60998629 9 1.226469574327e+03 -7.590795339673e+03 2.774773837759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -24.283434 -18.804375 -18.751738 -18.748207 -13.986442 -10.004635 -9.988151 -9.978016 -9.933197 -9.930549 -9.929592 -9.928932 -9.928762 -9.926217 -9.923094 -9.919390 -9.918917 -9.917950 -9.917354 -9.915194 -9.913430 -9.911873 -9.909429 -9.900062 -9.891241 -9.888418 -9.886394 -1.112181 -0.981281 -0.946264 -0.914726 -0.840387 -0.802236 -0.787090 -0.743136 -0.719587 -0.702348 -0.701033 -0.682519 -0.677795 -0.676087 -0.640490 -0.610502 -0.581879 -0.579836 -0.577810 -0.566548 -0.555894 -0.540116 -0.520263 -0.500757 -0.499019 -0.485570 -0.480099 -0.451925 -0.448468 -0.444521 -0.434280 -0.428795 -0.422466 -0.415493 -0.414164 -0.405046 -0.401044 -0.400393 -0.398084 -0.397057 -0.391918 -0.383849 -0.374802 -0.366076 -0.362939 -0.357650 -0.352834 -0.350972 -0.346151 -0.338354 -0.337358 -0.327987 -0.323158 -0.319388 -0.313211 -0.310192 -0.308042 -0.304515 -0.300531 -0.299072 -0.294708 -0.286728 -0.272973 -0.267850 -0.255159 -0.250643 -0.234543 -0.233207 -0.212758 -0.202468 -0.202302 -0.164803 -0.095697 -0.059753 -0.047917 -0.037600 -0.009919 0.021403 0.040933 0.049853 0.068362 0.079719 0.085990 0.091077 0.092702 0.093794 0.098943 0.103239 0.112133 0.114387 0.121050 0.123476 0.130483 0.134345 0.135960 0.136945 0.142339 0.143510 0.147597 0.152590 0.154813 0.157599 0.161126 0.163892 0.165336 0.172636 0.178651 0.181213 0.184789 0.190383 0.194048 0.199560 0.203895 0.206509 0.208356 0.214136 0.222709 0.229301 0.232949 0.235863 0.239839 0.243592 0.244980 0.252726 0.258477 0.262811 0.263954 0.273084 0.276424 0.280786 0.286382 0.292245 0.296484 0.302828 0.312073 0.315829 0.318460 0.322203 0.327443 0.330706 0.335487 0.339630 0.343153 0.347316 0.347739 0.351295 0.360278 0.361742 0.366607 0.369611 0.374692 0.377033 0.379647 0.384485 0.385673 0.391037 0.393992 0.396682 0.408155 0.409839 0.413508 0.415279 0.428572 0.434356 0.439356 0.442627 0.443815 0.455013 0.462878 0.471809 0.481012 0.482878 0.484594 0.486620 0.503543 0.509170 0.511096 0.513903 0.517532 0.529172 0.534982 0.543369 0.552406 0.562206 0.579962 0.591123 0.594892 0.605493 0.610686 0.615670 0.623740 0.631575 0.633191 0.642661 0.653605 0.677846 0.693415 0.701834 0.713543 0.728337 0.737665 0.757535 0.773670 0.795063 0.799204 0.820575 0.827479 0.841343 0.846137 0.864582 0.876434 0.882839 0.885318 0.889601 0.893793 0.908308 0.915718 0.935061 0.937093 0.946118 0.952666 0.959501 0.961481 0.966683 0.972002 0.976750 0.983636 1.001168 1.007085 1.024939 1.036356 1.055540 1.057346 1.077265 1.090453 1.092176 1.102605 1.108924 1.120249 1.143495 1.149490 1.152553 1.157547 1.170317 1.190835 1.193442 1.205364 1.216403 1.223548 1.236540 1.258565 1.269098 1.293719 1.309942 1.327233 1.348781 1.369980 1.381237 1.436465 1.446245 1.483244 1.500512 1.549723 1.615365 1.668007 1.704156 1.753221 1.917694 22.280310 22.322797 22.465947 22.517710 22.538755 22.547734 22.559369 22.572337 22.591298 22.598055 22.613157 22.632662 22.662336 22.668594 22.675370 22.681110 22.687790 22.688722 22.721555 22.750092 22.758376 22.780018 31.555804 41.510165 41.527893 41.544735 52.979325 37.167868 29.116649 29.117183 29.118694 22.048969 15.957612 15.955909 15.955812 15.954502 15.954230 15.958409 15.954300 15.953496 15.954581 15.954520 15.958591 15.954029 15.955944 15.958271 15.957543 15.957623 15.954283 15.955334 15.955214 15.957091 15.955939 15.956174 3.670598 2.570481 2.612153 2.527334 1.686875 1.572420 1.544003 1.449538 1.581386 1.636190 1.668265 1.585466 1.629714 1.547047 1.597588 1.584795 1.707196 1.475502 1.510475 1.627770 1.492077 1.583626 1.418192 1.351974 1.466981 2.033629 1.561618 1.208863 1.474688 1.287446 1.503856 1.285406 1.410666 1.238614 1.329007 1.300859 1.527732 1.551857 1.305922 1.228715 1.298732 1.426439 1.539897 1.324366 1.441522 1.638248 1.679427 1.507282 1.404721 1.732328 1.892297 1.370231 1.755919 1.445575 1.698506 1.797783 1.645032 1.511740 1.267117 1.390994 1.446331 1.252259 1.569750 1.585521 1.778698 1.151325 1.711542 1.213053 1.926890 1.938404 2.276419 1.671146 1.849674 1.396678 1.430666 1.593356 1.872928 1.504184 2.438116 1.455666 1.325860 1.428954 1.372552 1.401058 1.455322 1.686895 1.391418 1.296634 1.354773 1.440958 1.450929 1.186647 1.285914 1.116298 1.338789 1.370372 1.478113 1.340144 1.204498 1.328522 1.410888 1.596641 1.555752 1.684544 1.387991 1.403739 1.435500 1.317030 1.472348 1.390126 1.369277 1.454817 1.280639 1.575392 1.385810 1.460933 1.299147 1.217707 1.462177 1.462829 1.628566 1.287515 1.456478 1.536492 1.308343 1.487064 1.679767 1.572298 1.666611 1.484620 1.669866 1.276716 1.506663 1.545100 1.334471 1.607551 1.792542 1.739801 1.504450 2.007780 1.647251 1.694623 1.578014 1.603927 1.968429 1.784439 1.942042 1.589176 1.740701 1.798559 1.899307 1.712689 1.704943 1.988532 1.933706 1.841594 1.991099 1.941548 2.036764 2.179182 2.141945 1.967026 2.100024 2.202629 2.308905 1.977291 2.008343 2.178990 2.131431 2.088415 2.205877 1.710958 1.695844 1.979974 2.028003 2.199508 1.920124 2.094959 2.730043 1.914851 2.048195 1.997127 2.077987 2.107822 2.004316 2.499555 2.362044 3.077207 3.047912 1.972604 2.337540 1.944143 2.278138 2.417384 2.292651 2.242242 2.651601 2.488315 2.426600 2.358526 2.574647 2.425105 2.421252 2.322411 2.652013 2.423939 2.315218 2.680621 2.379795 3.041527 2.847102 2.850578 3.118940 2.796020 2.934922 3.077494 2.751517 2.949418 2.891591 2.952068 2.910694 2.945735 2.908201 2.951781 2.829619 2.944512 2.981908 2.928585 2.992488 2.930048 3.069340 2.985903 2.915428 2.744512 2.810844 2.695127 3.050985 2.844978 2.799841 2.827422 2.731311 2.707951 2.841318 2.730502 2.730153 2.785593 2.710246 2.761386 2.717262 2.781325 2.831439 2.748022 2.725583 2.758924 2.898170 3.122144 2.903737 2.898345 2.940726 3.080779 2.969557 3.015688 3.045764 3.991110 5.115308 4.858418 5.068782 6.417502 57.408112 57.407862 57.410562 57.410173 57.407609 57.407133 57.403974 57.406658 57.409357 57.392745 57.408667 57.402274 57.394014 57.396283 57.396865 57.393901 57.381756 57.392103 57.390769 57.397707 57.380972 57.382946 80.073246 105.848465 105.845332 105.844777 135.435125 1.226469574327D+03 PT11475.900S 2017-05-18T06:10:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13093 0.86136 1.02484 0.90582 1.36609 1.15543 1.42282 0.47057 0.33805 0.48866 1.13225 0.85956 0.94065 0.89077 1.05902 1.17075 1.24767 0.27650 0.37934 0.46805 1.13221 0.85949 0.94329 0.89011 1.28481 1.21184 0.99478 0.49220 0.42023 0.20696 1.13247 0.85920 0.97308 0.85690 1.19266 1.20530 0.99562 0.34475 0.32100 0.31197 1.15938 0.83083 0.83246 0.75591 0.97833 1.07984 0.97109 0.11561 0.23040 0.08348 1.17434 0.81381 0.72135 0.56583 0.86473 0.84883 0.87282 -0.03561 -0.04288 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0.35297 0.44969 1.13230 0.85944 0.94504 0.90957 1.27253 1.19749 0.98592 0.49131 0.44000 0.22897 1.13254 0.85916 0.97543 0.86872 1.17075 1.14625 1.04793 0.40848 0.38205 0.23732 1.15941 0.83085 0.83020 0.76620 0.97512 1.10956 0.92221 0.13994 0.29046 0.05208 1.17437 0.81384 0.72021 0.57305 0.85719 0.84014 0.87514 -0.01342 -0.04423 -0.04785 1.17426 0.81409 0.71831 0.67937 0.90500 0.88496 0.88035 0.11581 0.12614 0.15913 1.17426 0.81410 0.71845 0.68120 0.87230 0.88283 0.91310 0.10819 0.12936 0.19920 1.17433 0.81412 0.72717 0.66205 0.85009 0.90542 0.87372 0.13334 0.15579 0.14714 1.17432 0.81415 0.72777 0.65098 0.90865 0.90532 0.81930 0.16394 0.15009 0.09305 1.17441 0.81410 0.73669 0.67517 0.78987 0.93823 0.85294 0.12983 0.19026 0.14923 1.17438 0.81383 0.74566 0.45645 0.81243 0.87669 0.89576 0.16920 -0.05313 -0.14253 1.17435 0.81417 0.73095 0.62884 0.85050 0.84219 0.93123 0.07305 0.13066 0.16215 1.17426 0.81418 0.72071 0.64718 0.86854 0.87906 0.91905 0.11816 0.13499 0.17622 1.17446 0.81381 0.76866 0.38031 0.85227 0.88319 0.78987 0.13280 0.00430 0.00651 1.17439 0.81398 0.75113 0.56881 0.79860 0.88446 0.92982 0.20194 0.05470 0.18812 1.17422 0.81414 0.72182 0.65703 0.89676 0.89896 0.89675 0.12373 0.15769 0.16639 1.17432 0.81409 0.74314 0.55355 0.83134 0.87933 0.92624 0.23061 0.10642 0.16525 1.17437 0.81412 0.74889 0.54306 0.80708 0.88369 0.92588 0.18825 0.10333 0.09748 1.17442 0.81412 0.75581 0.53193 0.80100 0.89779 0.90465 0.20686 0.15421 -0.02869 1.17465 0.81373 0.79012 0.36856 0.81751 0.80281 0.83043 0.11658 0.08657 0.07912 1.17437 0.81385 0.75214 0.48152 0.86313 0.85490 0.88651 0.00746 0.03975 -0.16707 1.17440 0.81399 0.75356 0.57118 0.86900 0.84510 0.89163 0.17899 0.10946 0.10306 1.17441 0.81401 0.75634 0.55566 0.84044 0.84141 0.91822 0.10140 0.13236 0.18662 1.17434 0.81411 0.74879 0.54934 0.85424 0.86938 0.91055 0.11695 0.16618 0.18319 1.17434 0.81412 0.74963 0.55572 0.88890 0.86328 0.88066 0.19899 0.14219 0.10459 1.17457 0.81395 0.78565 0.32498 0.81937 0.73675 0.91663 0.05120 0.08654 -0.04099 0.51071 0.27536 0.51292 0.28261 0.51165 0.27707 0.51034 0.23858 0.51257 0.29307 0.51695 0.27132 0.51788 0.25874 0.51197 0.30297 0.51362 0.24800 0.52005 0.26149 0.51622 0.28998 0.51210 0.29386 0.51250 0.26892 0.51174 0.25008 0.51919 0.21602 0.48760 0.16885 0.50933 0.26574 0.49838 0.22754 0.51323 0.27262 0.51573 0.25497 0.51549 0.25377 0.48268 0.15996 0.51651 0.22833 0.50834 0.20765 0.50928 0.23260 0.50904 0.23055 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.198920 -0.439549 -0.462565 -0.228619 -0.076040 0.251556 -0.457409 -0.493005 -0.443180 -0.407558 -0.450728 0.251268 -0.338096 -0.452359 0.193843 -0.365945 -0.507487 -0.424285 -0.286154 -0.212108 0.119918 0.293442 -0.310355 -0.320870 -0.387079 -0.372418 0.331358 0.213928 0.204468 0.211274 0.251082 0.194359 0.211732 0.223379 0.185058 0.238383 0.218461 0.193792 0.194044 0.218578 0.238177 0.264792 0.343556 0.224930 0.274084 0.214147 0.229307 0.230741 0.357363 0.255159 0.284014 0.258122 0.260409 0.00000 -1.00564184e+00 -8.77905208e-01 1.25475018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5561 -2.2314 0.3189 3.4080 -169.3615 -162.0546 -150.0460 21.7439 14.4899 6.8235 -8.8741 -1.5672 10.4414 21.7439 14.4899 6.8235 -43.8781 -25.4219 -2.1253 -40.2373 -108.3527 -93.0776 -40.8454 -45.2243 -4.7531 26.4193 -16760.6227 -3766.5268 -1205.0998 1043.5968 -190.1758 482.3982 149.8965 9.6311 174.7530 -3588.0402 -2694.2737 -817.5330 300.3311 -21.7490 99.5714 0 -1232.6099863 6.154E-9 2.055E-5 -6.5977115,-1.1651935,7.762905,16.1660684,10.7729121,5.0730899 C01 [X(C22H26F1N1O3)] -1.0056418 -0.8779052 0.125475 @ 0.000011022 -0.000013656 0.000003021 0.000013363 0.000004247 0.000037460 -0.000029308 0.000017574 -0.000022038 0.000000763 -0.000026999 0.000027641 -0.000009977 0.000011885 0.000024087 0.000004050 0.000015329 -0.000004409 -0.000013275 -0.000020448 -0.000019353 0.000018449 0.000001218 -0.000008744 0.000039170 -0.000026415 0.000004239 -0.000016271 -0.000035123 -0.000000628 0.000013901 -0.000008790 -0.000017647 -0.000000625 -0.000019561 -0.000000030 -0.000022988 0.000020960 -0.000002015 0.000078892 -0.000102482 0.000057624 0.000028585 -0.000014550 0.000053674 0.000000686 -0.000005949 -0.000003494 -0.000025585 0.000045198 -0.000060173 -0.000013345 -0.000001540 -0.000015036 0.000008903 0.000013995 0.000002072 0.000006074 0.000007757 -0.000022736 -0.000008641 0.000069735 -0.000048744 0.000007416 -0.000025458 0.000033528 0.000000762 -0.000005175 -0.000007574 -0.000002467 -0.000006785 0.000018270 0.000022258 -0.000010808 -0.000010769 0.000001809 0.000009750 -0.000020603 -0.000027630 0.000037243 -0.000009017 -0.000020360 -0.000015530 0.000006354 0.000008065 0.000001533 0.000009716 0.000003934 0.000005558 -0.000002421 0.000001936 0.000005772 0.000008688 -0.000004091 0.000006536 -0.000006738 -0.000003437 -0.000002925 0.000003933 -0.000015217 -0.000003203 0.000005724 -0.000016578 0.000014877 -0.000004534 -0.000009305 -0.000013716 -0.000006193 -0.000009320 0.000010979 0.000003962 -0.000011750 0.000003692 -0.000000813 0.000003088 0.000009276 0.000006706 -0.000008764 0.000006389 -0.000029147 0.000003568 0.000022774 0.000012538 -0.000002624 0.000008028 -0.000002328 -0.000013330 0.000008095 -0.000019373 0.000007586 -0.000021651 0.000043145 -0.000019037 0.000022601 0.000011356 0.000000290 0.000000829 -0.000005631 0.000004890 -0.000004317 -0.000005501 0.000000429 0.000000099 -0.000007272 0.000007617 -0.000012955 -0.000009475 0.000001956 0.000003846 0.000000687 0.000003621 0.000011006 -0.000002936 -0.000001841 -0.000000607 -0.000002766 0.000002683 0.000001863 0.000003716 345.23870319999975 AuxInfo=1/0/N:19,20,14,16,18,17,23,24,25,26,7,8,13,9,10,11,22,27,12,21,15,6,1,5,2,4,3/E:(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:53FOOO1NCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s2s6;s6;s5;s13;s3s12;s12;s14;s15;s16;s18s19;s4s17;s21;s22;s22;s23;s24;s1s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s2;s17;s17;s18;s19;s20;s3;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052828 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.23870319999975 0 1 AuxInfo=1/0/N:19,20,14,16,18,17,23,24,25,26,7,8,13,9,10,11,22,27,12,21,15,6,1,5,2,4,3/E:(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:53FOOO1NCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s2s6;s6;s5;s13;s3s12;s12;s14;s15;s16;s18s19;s4s17;s21;s22;s22;s23;s24;s1s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s2;s17;s17;s18;s19;s20;s3;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27573.inp" -scrdir="/scratch/" chk=000052828-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 000052828 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000980 0.000148 0.089247 0.023695 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.924501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.9418661459 322 752 322 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H26FNO3 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 0 345.23870319999975 AuxInfo=1/0/N:19,20,14,16,18,17,23,24,25,26,7,8,13,9,10,11,22,27,12,21,15,6,1,5,2,4,3/E:(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:53FOOO1NCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s2s6;s6;s5;s13;s3s12;s12;s14;s15;s16;s18s19;s4s17;s21;s22;s22;s23;s24;s1s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s2;s17;s17;s18;s19;s20;s3;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2725934 0.0726450 0.0637143 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= 23005 NPrTT= 117048 LenC2= 18155 LenP2D= 55080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.40D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 298 298 298 298 298 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1232.14969011358 -1232.30933500646 -0.159644892876 -1232.47053213089 -0.161197124433 -1229.04326783724 3.427264293648 -1232.22541524799 -3.182147410745 -1232.58880900248 -0.363393754491 -1232.60714206822 -0.018333065743 -1232.60919975220 -0.002057683975 -1232.60980643878 -0.000606686588 -1232.60982374125 -0.000017302464 -1232.60989601681 -0.000072275558 -1232.60990422852 -0.000008211712 -1232.60990007734 0.000004151178 -1232.60990782422 -0.000007746881 -1232.60990793594 -0.000000111715 -1232.60990794429 -0.000000008358 -1232.60990794506 -0.000000000770 -1232.60990794516 -0.000000000096 -1232.60990794514 0.000000000019 -1232.60990795 19 1.226470108738e+03 -7.590796036614e+03 2.774774153785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 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= 650000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.42D+02 9.75D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.22D+02 2.84D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 5.63D-01 7.83D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.75D-04 1.28D-03. 97 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 4.28D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 5.12D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.99D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 743 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.089 5.401 263.937 6.007 -20.519 226.480 397.188 25.507 479.857 13.431 -83.376 482.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9327.200S 2017-05-18T06:49:56.000+02:00 -24.28343 -18.80437 -18.75173 -18.74821 -13.98643 -10.00463 -9.98815 -9.97801 -9.93319 -9.93054 -9.92958 -9.92893 -9.92875 -9.92621 -9.92307 -9.91937 -9.91890 -9.91794 -9.91737 -9.91520 -9.91344 -9.91187 -9.90943 -9.90008 -9.89126 -9.88841 -9.88638 -1.11218 -0.98128 -0.94626 -0.91473 -0.84040 -0.80221 -0.78709 -0.74313 -0.71959 -0.70235 -0.70104 -0.68252 -0.67779 -0.67609 -0.64049 -0.61050 -0.58188 -0.57983 -0.57781 -0.56654 -0.55589 -0.54011 -0.52026 -0.50074 -0.49902 -0.48557 -0.48010 -0.45192 -0.44847 -0.44452 -0.43428 -0.42880 -0.42246 -0.41549 -0.41417 -0.40505 -0.40105 -0.40039 -0.39808 -0.39705 -0.39191 -0.38385 -0.37480 -0.36608 -0.36294 -0.35765 -0.35284 -0.35097 -0.34615 -0.33835 -0.33735 -0.32799 -0.32316 -0.31938 -0.31321 -0.31019 -0.30804 -0.30451 -0.30053 -0.29907 -0.29471 -0.28673 -0.27297 -0.26785 -0.25516 -0.25065 -0.23454 -0.23320 -0.21276 -0.20246 -0.20230 -0.16478 -0.09570 -0.05975 -0.04792 -0.03759 -0.00992 0.02141 0.04095 0.04988 0.06837 0.07972 0.08599 0.09108 0.09270 0.09380 0.09894 0.10324 0.11215 0.11440 0.12105 0.12349 0.13048 0.13434 0.13596 0.13694 0.14234 0.14352 0.14760 0.15259 0.15482 0.15760 0.16113 0.16390 0.16533 0.17264 0.17866 0.18121 0.18480 0.19038 0.19405 0.19956 0.20389 0.20652 0.20836 0.21413 0.22271 0.22930 0.23295 0.23586 0.23985 0.24360 0.24499 0.25273 0.25850 0.26282 0.26396 0.27307 0.27643 0.28085 0.28639 0.29224 0.29649 0.30283 0.31206 0.31582 0.31848 0.32220 0.32743 0.33071 0.33549 0.33963 0.34317 0.34732 0.34776 0.35133 0.36030 0.36174 0.36663 0.36961 0.37470 0.37702 0.37964 0.38448 0.38569 0.39105 0.39405 0.39669 0.40817 0.40984 0.41349 0.41528 0.42858 0.43436 0.43936 0.44262 0.44383 0.45502 0.46287 0.47182 0.48102 0.48291 0.48458 0.48663 0.50356 0.50918 0.51110 0.51394 0.51751 0.52920 0.53498 0.54338 0.55242 0.56221 0.58000 0.59113 0.59490 0.60550 0.61070 0.61568 0.62375 0.63162 0.63320 0.64268 0.65353 0.67785 0.69342 0.70185 0.71355 0.72832 0.73767 0.75755 0.77368 0.79506 0.79920 0.82059 0.82749 0.84135 0.84616 0.86461 0.87643 0.88281 0.88531 0.88959 0.89378 0.90831 0.91571 0.93508 0.93711 0.94612 0.95267 0.95949 0.96147 0.96668 0.97199 0.97676 0.98362 1.00116 1.00710 1.02495 1.03632 1.05554 1.05736 1.07727 1.09046 1.09218 1.10261 1.10894 1.12025 1.14352 1.14951 1.15256 1.15755 1.17032 1.19084 1.19344 1.20536 1.21641 1.22356 1.23654 1.25857 1.26911 1.29373 1.30995 1.32724 1.34882 1.36999 1.38126 1.43647 1.44628 1.48326 1.50053 1.54971 1.61539 1.66800 1.70416 1.75321 1.91769 22.28032 22.32281 22.46595 22.51771 22.53875 22.54774 22.55937 22.57234 22.59130 22.59806 22.61316 22.63266 22.66234 22.66860 22.67538 22.68112 22.68778 22.68873 22.72156 22.75011 22.75839 22.78003 31.55582 41.51017 41.52790 41.54474 52.97932 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.198908 -0.439598 -0.462530 -0.228598 -0.076196 0.252733 -0.457638 -0.493151 -0.443270 -0.407597 -0.450862 0.251113 -0.338312 -0.452386 0.193737 -0.366152 -0.507600 -0.424181 -0.286106 -0.212127 0.119998 0.293207 -0.310112 -0.320790 -0.387026 -0.372402 0.331277 0.213891 0.204466 0.211255 0.251080 0.194458 0.211757 0.223392 0.185090 0.238317 0.218405 0.193869 0.194044 0.218615 0.238227 0.264826 0.343550 0.224995 0.274068 0.214164 0.229299 0.230758 0.357358 0.255115 0.283991 0.258091 0.260394 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C -0.198908 -0.096048 -0.105173 -0.228598 -0.076196 0.252733 -0.039281 -0.030816 -0.037056 0.000884 0.005860 0.251113 0.049601 0.004457 0.193737 -0.101327 -0.008537 -0.210017 -0.056807 0.018631 0.119998 0.293207 -0.054997 -0.036799 -0.128935 -0.112008 0.331277 0.00000 -9.64513972e-01 9.29648893e-01 -5.42816857e-02 2.73089014e+02 5.40089457e+00 2.63936804e+02 6.00713792e+00 -2.05187304e+01 2.26480431e+02 -16.4178 -3.9161 -0.0006 -0.0003 0.0003 4.3406 9.2282 10.3589 14.3601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6039 9.2223 14.0694 36.5160 49.9580 59.5898 80.1594 84.3579 95.2080 124.6833 127.5178 145.1718 163.5913 196.9114 216.6621 225.5690 242.7676 265.9947 275.6955 284.5146 286.2390 303.4141 321.7485 331.7375 335.1717 359.0410 365.8265 374.0568 387.8481 411.2157 440.5147 459.9534 465.7272 480.7957 489.0422 505.7862 512.6087 526.1408 553.2488 569.4887 574.5477 582.2643 623.8214 624.2428 682.8042 717.3447 730.6870 738.6361 754.7292 755.9092 789.7897 798.2520 811.4646 812.1954 821.9279 843.5957 847.5947 858.9894 882.3187 914.8477 935.2335 947.5779 951.3598 961.3899 970.0911 976.5408 989.5641 992.2743 997.4921 1006.5821 1015.0114 1027.9097 1052.7836 1055.3763 1069.9258 1081.5866 1096.0832 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