Gaussian 09 GINC-KIMIK2067 CBGUSER 000156394 EM64L-G09RevD.01 31-Aug-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 373.2521031999997 0 1 AuxInfo=1/0/N:28,29,26,27,17,18,21,22,9,10,11,12,14,16,15,8,25,23,24,13,19,20,1,7,5,6,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3,21.3,22.3,28.1,29.1/rA:53FOO1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s5s10;s2s8;s5;s13;s6s14;s15;s15;s3s6;s4s6s7;s17;s18;s19;s7s23;s1s21s22;s23;s24;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s2;s17;s18;s21;s22;s7;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10055.inp" -scrdir="/scratch/" chk=000156394.chk nprocshared=4 mem=3GB #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 000156394 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 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 26 26 27 27 28 28 29 25 13 44 19 20 11 12 14 16 19 20 20 24 49 9 10 13 30 11 31 32 12 33 34 35 36 37 38 15 39 16 40 41 17 18 42 43 21 45 22 46 23 25 47 25 48 24 26 27 28 50 29 51 29 52 53 1.3396 1.4256 0.9719 1.2286 1.2341 1.469 1.4691 1.4627 1.4436 1.4152 1.4189 1.385 1.3983 1.0161 1.5324 1.5324 1.5261 1.0993 1.53 1.097 1.0965 1.5301 1.0947 1.0976 1.0981 1.097 1.0924 1.0979 1.5095 1.0976 1.5232 1.0975 1.0986 1.3857 1.3857 1.0916 1.0967 1.3949 1.0861 1.3948 1.0859 1.4757 1.3948 1.086 1.3947 1.0861 1.3913 1.3988 1.3972 1.3957 1.0864 1.3948 1.0869 1.3945 1.0862 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|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 13 11 11 12 16 16 19 20 20 24 9 9 9 10 10 13 8 8 8 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 5 5 5 10 10 37 2 2 2 8 8 15 5 5 5 16 16 40 13 13 17 6 6 6 14 14 42 15 15 21 15 15 22 3 3 6 4 4 6 17 17 25 18 18 25 19 19 24 7 7 23 1 1 21 23 23 28 24 24 29 26 26 29 27 27 28 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 12 14 14 19 20 20 24 49 49 10 13 30 13 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 8 15 39 15 39 39 16 40 41 40 41 41 17 18 18 14 42 43 42 43 43 21 45 45 22 46 46 6 23 23 6 7 7 25 47 47 25 48 48 24 26 26 23 27 27 21 22 22 28 50 50 29 51 51 29 52 52 28 53 53 107.8877 111.1566 110.4922 110.473 116.9006 118.8963 124.2022 123.8374 118.1976 117.965 109.7412 111.0805 108.04 111.0712 107.9608 108.8405 111.3261 111.0261 109.9486 108.1267 109.3871 106.9026 111.3399 111.1963 110.9236 106.7614 108.8472 107.6006 111.1378 110.9106 109.8022 109.5476 108.0933 107.2294 111.1414 112.3634 111.164 104.1589 109.9023 107.8407 109.4939 109.2934 106.7427 111.9891 110.383 108.7925 110.383 109.5316 110.9377 109.028 110.1857 106.686 119.3767 119.3014 121.3219 109.6336 105.9661 110.1173 113.2236 110.4095 107.3707 119.3341 121.1946 119.4711 119.3412 122.2922 118.3666 124.2279 119.4018 116.3703 123.549 120.5143 115.9366 120.0013 120.017 119.9817 120.0004 120.0351 119.9644 119.3446 120.6466 120.0088 120.3075 119.4814 120.2111 119.9922 120.0067 120.0011 119.7727 121.3745 118.8528 119.8096 120.8417 119.3487 120.1499 119.923 119.9271 120.048 119.9771 119.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 44 44 44 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 19 19 19 20 20 20 16 16 20 20 16 16 19 19 24 24 49 49 20 20 49 49 10 10 10 13 13 13 30 30 30 9 9 9 13 13 13 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 8 8 39 39 5 5 5 40 40 40 41 41 41 13 13 18 18 13 13 17 17 15 15 45 45 15 15 46 46 3 3 6 6 17 17 47 47 18 18 48 48 19 19 26 26 19 19 24 24 7 7 23 23 23 23 50 50 24 24 51 51 26 26 52 52 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 15 39 9 35 36 9 35 36 10 37 38 10 37 38 16 40 41 16 40 41 14 42 43 14 42 43 3 23 3 23 4 7 4 7 4 6 4 6 23 27 23 27 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 2 15 39 2 15 39 2 15 39 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 17 18 17 18 17 18 6 42 43 6 42 43 6 42 43 21 45 21 45 22 46 22 46 25 47 25 47 25 48 25 48 24 26 24 26 1 22 1 22 1 21 1 21 7 27 7 27 28 50 28 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 53 80.452 -156.54 -39.0413 59.1621 -62.9609 178.707 -177.8122 60.0649 -58.2672 -59.1336 -175.4093 63.6244 177.8296 61.554 -59.4123 178.214 58.1578 -59.3536 -58.3634 -178.4197 64.0689 89.999 -147.4857 -31.6682 -90.3143 32.2011 148.0185 0.2201 -179.8812 -179.4484 0.4504 -0.1563 179.9455 179.5059 -0.3922 -179.7977 0.1038 0.1709 -179.9276 0.0976 -179.937 -179.8711 0.0944 52.7335 -67.7893 174.1192 175.9435 55.4207 -62.6709 -64.7464 174.7308 56.6392 -52.7121 -171.6322 68.6659 -175.9275 65.1524 -54.5495 64.8173 -54.1028 -173.8047 -59.8214 178.7831 57.4067 62.6215 -58.7739 179.8497 -178.6514 59.9532 -61.4232 -56.3291 66.5818 -176.8881 65.8853 -171.2038 -54.6737 -178.0416 -55.1307 61.3994 56.2788 177.4953 -67.2036 177.8173 -60.9663 54.3349 -66.3022 54.9143 170.2154 148.4862 -31.5118 -90.003 89.999 32.2851 -147.7129 178.8368 60.7458 -59.6715 -60.8044 -178.8953 60.6873 55.9643 -62.1267 177.4559 -179.992 0.1432 0.006 -179.8588 179.9966 -0.1039 -0.0014 179.8981 -0.0055 -179.9501 179.8616 -0.083 -0.0036 179.9576 -179.9071 0.0541 179.6802 -0.319 -0.2237 179.7771 -179.9507 0.0006 -0.0061 179.9452 179.9553 0.004 -0.0059 -179.9572 -0.0329 -179.9981 179.9663 0.0011 -179.9876 -0.0015 0.0133 179.9993 -179.9894 0.0258 -0.0239 179.9912 -0.0048 179.9879 -179.9912 0.0015 0.0323 -179.9889 -179.9826 -0.0039 -0.018 -179.9967 179.9893 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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= 24753 NPrTT= 126934 LenC2= 18144 LenP2D= 55264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.41D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00276 0.00442 0.00582 0.00604 0.00631 0.00874 0.01046 0.01108 0.01305 0.01410 0.01558 0.01615 0.01627 0.01788 0.01816 0.01913 0.02036 0.02125 0.02130 0.02140 0.02153 0.02153 0.02157 0.02158 0.02158 0.02159 0.02162 0.02184 0.02221 0.02223 0.02274 0.02286 0.02938 0.03788 0.04279 0.04328 0.04380 0.04458 0.04507 0.04669 0.04772 0.04908 0.05052 0.05226 0.05468 0.05566 0.05686 0.05839 0.05959 0.06253 0.07464 0.07995 0.08067 0.08280 0.08808 0.08959 0.09054 0.09254 0.09477 0.09585 0.12378 0.12658 0.12804 0.14060 0.15189 0.15937 0.15987 0.15999 0.16000 0.16000 0.16000 0.16003 0.16030 0.16042 0.16338 0.16700 0.18522 0.19043 0.19958 0.20441 0.21664 0.21937 0.22009 0.22040 0.22581 0.23344 0.23520 0.24512 0.24726 0.24950 0.24972 0.24997 0.25029 0.25068 0.25237 0.25869 0.28191 0.28351 0.28516 0.29388 0.30388 0.31123 0.31781 0.33066 0.33590 0.33783 0.33852 0.33909 0.33955 0.33985 0.34004 0.34028 0.34033 0.34086 0.34256 0.34312 0.34592 0.34661 0.35016 0.35191 0.35223 0.35254 0.35263 0.35269 0.35277 0.35292 0.35431 0.36706 0.38268 0.39239 0.39695 0.41074 0.42196 0.42246 0.42463 0.42591 0.42942 0.44945 0.45044 0.45583 0.46152 0.46249 0.46383 0.46474 0.46891 0.47109 0.47847 0.49632 0.50888 0.53084 0.88228 0.90887 RFO step: Lambda=-2.17470609D-07. 1 2 3 0.00219750 0.00000237 0.00000000 0.00000102 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.66916 2.78230 1.87023 2.39223 2.38625 2.79792 2.80649 2.79276 2.80981 2.69747 2.67731 2.64736 2.64882 1.93121 2.92922 2.92229 2.95113 2.10152 2.91428 2.09882 2.09516 2.91273 2.09018 2.09039 2.12227 2.08885 2.08729 2.12154 2.88062 2.10718 2.92721 2.08768 2.11086 2.67941 2.67560 2.07997 2.07978 2.66818 2.07293 2.67036 2.06498 2.79720 2.65630 2.06704 2.65376 2.06731 2.68829 2.67754 2.68054 2.65665 2.06882 2.65919 2.07131 2.68459 2.06767 2.06998 1.89534 1.94326 1.98927 1.97373 2.05690 2.04197 2.18380 2.18583 1.99750 2.09986 1.91740 1.94674 1.87476 1.97669 1.88743 1.85608 1.93927 1.92480 1.92797 1.87263 1.91406 1.88348 1.93640 1.92329 1.90897 1.90828 1.90962 1.87624 1.92558 1.94934 1.89489 1.89934 1.91962 1.87439 1.94212 1.90258 1.92844 1.91842 1.90685 1.86382 1.95185 1.87294 1.90393 1.96900 1.86750 1.89750 1.92478 1.90409 1.95700 1.89181 1.90537 1.87916 2.08488 2.11905 2.07921 1.94904 1.87423 1.88402 1.92761 1.90764 1.92062 2.11276 2.09423 2.07616 2.10747 2.07015 2.10544 2.10275 2.16174 2.01870 2.14981 2.12238 2.01099 2.05957 2.12694 2.09665 2.06524 2.12304 2.09490 2.09951 2.09638 2.08729 2.06703 2.11825 2.09791 2.06834 2.07275 2.14206 2.10154 2.05389 2.12776 2.08366 2.09726 2.10226 2.08725 2.10045 2.09549 2.10872 2.08265 2.09181 0.91034 3.07845 -1.15193 1.04623 -1.06867 -3.13217 -2.97879 1.18950 -0.87401 -1.03902 3.12557 1.08251 2.97783 0.85922 -1.18384 2.56562 0.48970 -1.59031 -1.47480 2.73247 0.65245 1.49417 -2.67339 -0.60317 -1.61454 0.50108 2.57130 0.00038 3.14000 3.10615 -0.03742 -0.00774 3.13656 -3.11379 0.03051 3.13635 -0.00790 -0.00316 3.13577 -0.00480 3.13866 3.13460 -0.00513 0.93721 -1.13701 3.06563 -3.13929 1.06967 -1.01087 -1.11187 3.09709 1.01655 -0.91936 -3.03537 1.18883 -3.10902 1.05816 -1.00083 1.12181 -0.99420 -3.05318 -1.16025 3.00960 0.92363 1.01357 -1.09976 3.09745 3.08414 0.97080 -1.11517 -1.00034 1.14408 -3.09023 1.10496 -3.03381 -0.98494 -3.13683 -0.99242 1.05645 0.97401 3.08335 -1.16004 3.09883 -1.07502 0.96477 -1.13379 0.97555 3.01534 2.88964 -0.26171 -1.23591 1.89592 0.83264 -2.31871 3.02764 0.94329 -1.17212 -1.17215 3.02668 0.91127 0.87014 -1.21421 2.95356 3.12120 -0.02892 -0.01086 3.12221 -3.12353 0.03515 0.00833 -3.11617 0.00463 3.13824 -3.12853 0.00508 0.00027 -3.13800 3.12442 -0.01385 -3.12150 0.01530 0.02215 -3.12424 3.13800 0.00438 0.00425 -3.12937 -3.14041 -0.00681 -0.00208 3.13152 -0.00283 3.13692 -3.13965 0.00010 -3.13852 0.00296 -0.00169 3.13979 3.14081 -0.00169 0.00112 -3.14137 0.00203 -3.13990 -3.13944 0.00181 -0.00078 3.14061 -3.14147 -0.00008 -0.00079 3.14100 3.14114 -0.00025 0.00013 0.00002 -0.00003 -0.00009 -0.00003 0.00008 0.00008 0.00007 0.00001 0.00002 -0.00006 0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00008 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 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0.00012 0.00012 -0.00003 -0.00014 -0.00012 -0.00005 -0.00015 -0.00011 0.00032 -0.00012 0.00012 -0.00005 -0.00007 -0.00012 -0.00009 0.00024 0.00011 -0.00020 0.00030 -0.00017 -0.00005 0.00008 0.00003 -0.00014 0.00000 -0.00005 -0.00005 0.00012 0.00013 -0.00006 -0.00008 0.00014 -0.00006 0.00006 -0.00007 0.00010 0.00000 -0.00003 -0.00007 -0.00001 0.00008 -0.00007 0.00003 0.00004 0.00004 -0.00005 0.00001 0.00007 -0.00009 0.00001 -0.00010 0.00009 0.00002 -0.00011 0.00014 -0.00004 -0.00006 0.00002 0.00004 0.00006 -0.00004 -0.00003 -0.00009 -0.00013 0.00021 -0.00003 0.00010 -0.00007 0.00002 0.00003 -0.00005 0.00004 0.00002 -0.00006 -0.00004 0.00006 -0.00002 -0.00164 -0.00163 -0.00151 0.00014 -0.00013 -0.00012 -0.00129 -0.00156 -0.00155 -0.00021 -0.00001 -0.00003 0.00119 0.00139 0.00137 0.00218 0.00233 0.00221 0.00082 0.00097 0.00085 0.00146 0.00159 0.00154 0.00149 0.00162 0.00157 -0.00015 0.00003 -0.00018 0.00000 0.00016 -0.00011 0.00019 -0.00008 -0.00017 0.00009 -0.00004 0.00023 -0.00002 -0.00002 -0.00017 -0.00017 0.00011 0.00014 0.00022 -0.00003 0.00000 0.00009 0.00027 0.00030 0.00039 -0.00014 -0.00021 -0.00020 -0.00006 -0.00014 -0.00013 -0.00024 -0.00031 -0.00030 0.00058 0.00037 0.00031 0.00037 0.00016 0.00009 0.00039 0.00018 0.00011 -0.00026 -0.00028 -0.00001 -0.00020 -0.00022 0.00005 -0.00032 -0.00033 -0.00006 0.00034 0.00015 0.00037 0.00050 0.00031 0.00053 0.00025 0.00006 0.00028 -0.00124 -0.00131 -0.00131 -0.00139 -0.00122 -0.00129 -0.00020 -0.00030 -0.00033 -0.00032 -0.00042 -0.00044 -0.00013 -0.00023 -0.00026 -0.00001 0.00002 0.00007 0.00009 -0.00001 -0.00003 -0.00009 -0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00013 0.00005 0.00015 0.00027 0.00023 0.00008 0.00004 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00010 -0.00006 -0.00007 -0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 2.66963 2.78238 1.87017 2.39214 2.38623 2.79825 2.80686 2.79297 2.80989 2.69749 2.67704 2.64754 2.64877 1.93119 2.92917 2.92232 2.95092 2.10147 2.91424 2.09882 2.09516 2.91266 2.09021 2.09041 2.12211 2.08884 2.08730 2.12142 2.88072 2.10710 2.92715 2.08771 2.11076 2.67935 2.67558 2.07998 2.07976 2.66824 2.07288 2.67039 2.06494 2.79728 2.65620 2.06703 2.65370 2.06730 2.68823 2.67753 2.68059 2.65661 2.06879 2.65916 2.07131 2.68464 2.06768 2.06996 1.89534 1.94293 1.98879 1.97321 2.05690 2.04192 2.18384 2.18577 1.99750 2.09991 1.91722 1.94682 1.87479 1.97665 1.88736 1.85629 1.93938 1.92485 1.92792 1.87253 1.91412 1.88341 1.93646 1.92341 1.90909 1.90825 1.90948 1.87612 1.92553 1.94919 1.89478 1.89966 1.91950 1.87452 1.94206 1.90251 1.92832 1.91833 1.90709 1.86393 1.95165 1.87324 1.90376 1.96895 1.86758 1.89754 1.92465 1.90409 1.95695 1.89175 1.90550 1.87929 2.08482 2.11898 2.07935 1.94898 1.87429 1.88395 1.92771 1.90764 1.92059 2.11269 2.09423 2.07623 2.10740 2.07018 2.10548 2.10278 2.16169 2.01871 2.14988 2.12229 2.01100 2.05947 2.12703 2.09666 2.06513 2.12319 2.09486 2.09945 2.09640 2.08733 2.06709 2.11822 2.09788 2.06826 2.07263 2.14227 2.10151 2.05399 2.12769 2.08368 2.09729 2.10221 2.08729 2.10047 2.09543 2.10868 2.08271 2.09179 0.90870 3.07682 -1.15344 1.04637 -1.06879 -3.13229 -2.98008 1.18794 -0.87556 -1.03922 3.12555 1.08248 2.97902 0.86061 -1.18246 2.56780 0.49203 -1.58811 -1.47398 2.73344 0.65330 1.49563 -2.67180 -0.60163 -1.61305 0.50270 2.57288 0.00023 3.14003 3.10597 -0.03742 -0.00758 3.13644 -3.11359 0.03043 3.13617 -0.00781 -0.00320 3.13601 -0.00482 3.13864 3.13443 -0.00530 0.93731 -1.13688 3.06585 -3.13933 1.06967 -1.01079 -1.11160 3.09739 1.01693 -0.91949 -3.03558 1.18863 -3.10908 1.05802 -1.00095 1.12158 -0.99451 -3.05348 -1.15967 3.00997 0.92393 1.01394 -1.09960 3.09754 3.08452 0.97098 -1.11506 -1.00060 1.14380 -3.09024 1.10476 -3.03403 -0.98489 -3.13715 -0.99275 1.05639 0.97435 3.08350 -1.15967 3.09933 -1.07471 0.96531 -1.13354 0.97561 3.01562 2.88840 -0.26303 -1.23722 1.89454 0.83142 -2.32001 3.02744 0.94299 -1.17245 -1.17247 3.02626 0.91083 0.87000 -1.21445 2.95330 3.12119 -0.02890 -0.01079 3.12230 -3.12355 0.03513 0.00825 -3.11627 0.00463 3.13824 -3.12855 0.00506 0.00031 -3.13787 3.12447 -0.01370 -3.12123 0.01553 0.02222 -3.12421 3.13799 0.00433 0.00423 -3.12943 -3.14041 -0.00678 -0.00218 3.13146 -0.00289 3.13685 -3.13968 0.00007 -3.13849 0.00298 -0.00170 3.13977 3.14085 -0.00163 0.00116 -3.14132 0.00208 -3.13986 -3.13939 0.00185 -0.00078 3.14063 -3.14149 -0.00007 -0.00083 3.14094 3.14111 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.009638 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.626903e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 26 26 27 27 28 28 29 25 13 44 19 20 11 12 14 16 19 20 20 24 49 9 10 13 30 11 31 32 12 33 34 35 36 37 38 15 39 16 40 41 17 18 42 43 21 45 22 46 23 25 47 25 48 24 26 27 28 50 29 51 29 52 53 1.4125 1.4723 0.9897 1.2659 1.2627 1.4806 1.4851 1.4779 1.4869 1.4274 1.4168 1.4009 1.4017 1.022 1.5501 1.5464 1.5617 1.1121 1.5422 1.1106 1.1087 1.5413 1.1061 1.1062 1.1231 1.1054 1.1045 1.1227 1.5244 1.1151 1.549 1.1048 1.117 1.4179 1.4159 1.1007 1.1006 1.4119 1.0969 1.4131 1.0927 1.4802 1.4057 1.0938 1.4043 1.094 1.4226 1.4169 1.4185 1.4058 1.0948 1.4072 1.0961 1.4206 1.0942 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 11 11 12 16 16 19 20 20 24 9 9 9 10 10 13 8 8 8 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 5 5 5 10 10 37 2 2 2 8 8 15 5 5 5 16 16 40 13 13 17 6 6 6 14 14 42 15 15 21 15 15 22 3 3 6 4 4 6 17 17 25 18 18 25 19 19 24 7 7 23 1 1 21 23 23 28 24 24 29 26 26 29 27 27 28 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 12 14 14 19 20 20 24 49 49 10 13 30 13 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 8 15 39 15 39 39 16 40 41 40 41 41 17 18 18 14 42 43 42 43 43 21 45 45 22 46 46 6 23 23 6 7 7 25 47 47 25 48 48 24 26 26 23 27 27 21 22 22 28 50 50 29 51 51 29 52 52 28 53 53 108.5948 111.3407 113.977 113.0863 117.8514 116.9962 125.1225 125.2388 114.4482 120.3129 109.8587 111.5403 107.416 113.2561 108.1416 106.3458 111.1122 110.2828 110.4647 107.294 109.6675 107.9155 110.9476 110.1965 109.3758 109.3366 109.4134 107.5008 110.3276 111.6892 108.5693 108.824 109.9863 107.3948 111.2752 109.01 110.4915 109.9173 109.2545 106.7891 111.8331 107.3116 109.0874 112.8154 107.0 108.7189 110.282 109.0965 112.1279 108.3926 109.1698 107.6682 119.455 121.4127 119.13 111.6719 107.3857 107.9465 110.4439 109.2999 110.0434 121.0524 119.9908 118.9551 120.749 118.611 120.6326 120.4785 123.8586 115.6629 123.175 121.6035 115.2213 118.0048 121.8646 120.129 118.3294 121.6413 120.029 120.2932 120.1136 119.5927 118.4319 121.3668 120.2012 118.5074 118.76 122.731 120.4092 117.6791 121.9116 119.3851 120.1641 120.4508 119.5906 120.3468 120.0625 120.821 119.327 119.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 44 44 44 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 19 19 19 20 20 20 16 16 20 20 16 16 19 19 24 24 49 49 20 20 49 49 10 10 10 13 13 13 30 30 30 9 9 9 13 13 13 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 8 8 39 39 5 5 5 40 40 40 41 41 41 13 13 18 18 13 13 17 17 15 15 45 45 15 15 46 46 3 3 6 6 17 17 47 47 18 18 48 48 19 19 26 26 19 19 24 24 7 7 23 23 23 23 50 50 24 24 51 51 26 26 52 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 15 39 9 35 36 9 35 36 10 37 38 10 37 38 16 40 41 16 40 41 14 42 43 14 42 43 3 23 3 23 4 7 4 7 4 6 4 6 23 27 23 27 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 2 15 39 2 15 39 2 15 39 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 17 18 17 18 17 18 6 42 43 6 42 43 6 42 43 21 45 21 45 22 46 22 46 25 47 25 47 25 48 25 48 24 26 24 26 1 22 1 22 1 21 1 21 7 27 7 27 28 50 28 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 52.1586 176.382 -66.0006 59.9447 -61.2302 -179.4603 -170.672 68.1532 -50.077 -59.5312 179.0817 62.0231 170.6169 49.2298 -67.8288 146.9992 28.0577 -91.1183 -84.4996 156.5589 37.3829 85.6093 -153.1741 -34.5593 -92.5065 28.71 147.3248 0.0219 179.9087 177.9693 -2.1439 -0.4435 179.7114 -178.4068 1.7482 179.6996 -0.4527 -0.1811 179.6667 -0.2751 179.8322 179.5991 -0.2937 53.698 -65.146 175.6475 -179.8683 61.2876 -57.9189 -63.7056 177.4504 58.2439 -52.6753 -173.9137 68.1152 -178.1337 60.6279 -57.3432 64.2752 -56.9633 -174.9343 -66.4775 172.4373 52.9198 58.0735 -63.0116 177.4709 176.7081 55.6229 -63.8946 -57.315 65.5509 -177.0573 63.3094 -173.8247 -56.4329 -179.7273 -56.8614 60.5304 55.8069 176.6629 -66.4654 177.5497 -61.5942 55.2775 -64.9614 55.8946 172.7663 165.5639 -14.9952 -70.8124 108.6285 47.7066 -132.8525 173.471 54.0465 -67.1577 -67.1593 173.4162 52.212 49.8551 -69.5693 169.2264 178.8316 -1.6569 -0.6222 178.8894 -178.9654 2.0141 0.4773 -178.5432 0.2651 179.8077 -179.2515 0.2912 0.0154 -179.7943 179.0161 -0.7936 -178.8487 0.8765 1.2688 -179.006 179.7944 0.2511 0.2435 -179.2998 -179.9323 -0.3902 -0.1194 179.4227 -0.1619 179.7321 -179.8885 0.0055 -179.8237 0.1698 -0.0966 179.897 179.9551 -0.0966 0.0643 -179.9875 0.1164 -179.9033 -179.8769 0.1034 -0.0446 179.9438 -179.9927 -0.0043 -0.0455 179.9662 179.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.2521031999997 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0.00137 -0.00060 -0.00055 -0.00078 -0.01650 -0.00451 0.00050 0.01548 0.00076 0.00006 0.00028 -0.00279 -0.00087 0.00050 0.00018 -0.00009 -0.00054 -0.00090 -0.01455 0.15048 -0.05675 -0.08321 0.61370 0.42129 -0.21764 0.08131 0.02287 -0.09595 -0.02000 -0.02321 -0.07180 -0.35067 0.24688 -0.24748 -0.01264 0.13491 -0.02134 -0.05891 -0.12362 -0.10088 -0.07920 0.11929 0.25401 0.12433 0.37158 -0.23506 0.29225 -0.11888 0.05782 0.06136 -0.18780 -0.24597 -0.13024 -0.20962 -0.70531 0.38171 -0.44757 -0.20860 0.13693 0.11644 0.12829 0.03134 -0.30788 0.41206 -0.07967 0.40752 0.37753 0.03385 0.50707 0.21458 -0.01830 0.14229 0.48266 0.12565 0.02520 0.12335 0.26106 0.42362 0.37584 0.11381 0.62984 -0.16873 0.65619 0.15158 0.43009 1.22342 1.13046 0.77607 1.32884 0.86842 1.40846 -0.17098 -0.56141 0.11654 0.90702 0.14319 0.13367 0.00865 0.11587 -0.31666 0.08570 -0.03883 0.12856 0.11307 0.00862 0.27198 0.06882 0.05194 0.03562 0.01980 0.23897 0.08058 0.03623 -0.26801 0.42270 0.04932 -0.25875 0.27677 0.92157 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-0.02579 -0.00045 -0.04702 0.02033 -0.00331 0.00322 -0.01323 -0.01146 -0.00006 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 5.0294 -0.5904 3.4534 6.1294 -151.1112 -169.9517 -166.0405 23.5788 -3.4930 -5.5046 11.2566 -7.5839 -3.6727 23.5788 -3.4930 -5.5046 581.8812 -23.9580 -10.1776 37.5401 3.1430 114.2633 -39.4113 19.7581 16.1854 30.0284 -24053.4202 -2100.9621 -825.1756 804.8774 -288.7199 264.4958 22.3481 33.4604 -7.4891 -4564.0271 -4253.8131 -503.1836 180.3830 16.7332 -43.0724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2521031999997 AuxInfo=1/0/N:28,29,26,27,17,18,21,22,9,10,11,12,14,16,15,8,25,23,24,13,19,20,1,7,5,6,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3,21.3,22.3,28.1,29.1/rA:53FOO1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s5s10;s2s8;s5;s13;s6s14;s15;s15;s3s6;s4s6s7;s17;s18;s19;s7s23;s1s21s22;s23;s24;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s2;s17;s18;s21;s22;s7;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4722363 0.0463670 0.0437000 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= 314 314 314 314 314 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 17818 LenP2D= 54191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1340.24226749461 -1340.39810301910 -0.155835524489 -1340.56276493779 -0.164661918684 -1339.58332383115 0.979441106639 -1340.75825393716 -1.174930106009 -1340.82538627712 -0.067132339964 -1340.82867119670 -0.003284919576 -1340.82881235963 -0.000141162933 -1340.82884251129 -0.000030151659 -1340.82884934578 -0.000006834491 -1340.82883254487 0.000016800905 -1340.82884213749 -0.000009592611 -1340.82884091057 0.000001226917 -1340.82884235562 -0.000001445052 -1340.82884237473 -0.000000019110 -1340.82884237565 -0.000000000920 -1340.82884237580 -0.000000000153 -1340.82884237574 0.000000000061 -1340.82884238 18 1.336223844225e+03 -8.324335129032e+03 3.050646973568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97871729e+00 -2.32271364e-01 1.35866636e+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 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031191682 0.040382661 -0.008339887 -0.006480220 -0.005237890 -0.032062519 -0.025109341 -0.042240653 -0.024672212 -0.034116400 0.022133036 0.008448979 0.003138052 -0.002103121 -0.005782151 0.023765548 0.000829753 -0.002435828 0.010922535 -0.011074641 -0.004758025 0.006831660 0.001431532 -0.001102697 0.001706864 0.000630450 0.002621704 0.004839029 0.003464678 0.004542786 -0.005029588 -0.008847094 -0.006741374 -0.015739850 -0.005768268 -0.009479518 -0.007702640 0.006678240 0.014243672 -0.002640584 -0.005984338 -0.005394546 0.016476367 -0.028003891 0.002782806 -0.008231084 0.004633433 -0.003998514 -0.005646874 0.005873365 0.006657032 -0.003506400 0.009873371 -0.015164428 0.026987660 0.027463251 0.017314334 0.014450666 -0.012406210 -0.005261069 -0.009830413 0.009039840 0.012796086 -0.002391912 0.007644620 -0.013559839 -0.014753650 -0.003641760 -0.003294336 0.001455412 0.016715573 0.009171537 0.027364396 -0.035615580 0.007823619 0.008322281 -0.006917338 -0.002921539 0.011310254 0.007594661 0.005145629 0.005084594 -0.012676563 -0.006301969 0.005639016 0.008668564 0.005078774 -0.001685810 0.003899600 0.006544846 0.000914032 -0.001734164 -0.007006612 -0.002497068 -0.004137859 0.007503090 -0.005697975 0.004654488 -0.000503024 -0.001009906 -0.004651513 -0.002808732 -0.000311967 0.007722668 0.013447316 0.006772751 -0.003149192 -0.000300279 0.008814978 0.001732016 -0.002685985 0.000844521 0.009084226 0.011597858 -0.002189904 -0.000201018 0.013944183 0.002405914 -0.005577820 -0.001346702 0.002276977 0.010131474 0.010316309 -0.005360260 0.004027596 0.002770060 0.002617464 -0.004563934 -0.001573920 0.004654064 -0.014023123 -0.001341407 0.000289481 -0.003504026 0.005435377 0.002467969 -0.006061673 -0.000666601 -0.004469358 0.003764114 0.003652209 -0.001598997 0.003751582 -0.005317846 -0.005594086 0.004458971 0.001867623 -0.007057342 -0.003002067 -0.002259996 -0.000238676 0.006088245 0.003207892 0.004215527 -0.003598944 -0.001563865 0.005513973 0.002350669 0.001731700 0.042240653 0.011280793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1340.86069965353 -1340.86074468692 -0.000045033393 -1340.86074387798 0.000000808948 -1340.86051557687 0.000228301111 -1340.86051685572 -0.000001278856 -1340.86051087236 0.000005983362 -1340.86052227353 -0.000011401175 -1340.86052254078 -0.000000267244 -1340.86052254231 -0.000000001527 -1340.86052254257 -0.000000000263 -1340.86052254264 -0.000000000071 -1340.86052254271 -0.000000000074 -1340.86052254 12 1.334352095929e+03 -8.224135666969e+03 3.001644037251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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 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 -24.265145 -18.762882 -18.756607 -18.754652 -14.069646 -14.066355 -13.989528 -10.053718 -10.024521 -9.988713 -9.983637 -9.959180 -9.942051 -9.937511 -9.936503 -9.932768 -9.930684 -9.926640 -9.922930 -9.922055 -9.916392 -9.915312 -9.914937 -9.914884 -9.912221 -9.909066 -9.907083 -9.902227 -9.887113 -1.092447 -0.994685 -0.964307 -0.932808 -0.902837 -0.867299 -0.843007 -0.799630 -0.787171 -0.740718 -0.723409 -0.705952 -0.699401 -0.685448 -0.681822 -0.679647 -0.631438 -0.617564 -0.606480 -0.590769 -0.573271 -0.569070 -0.562629 -0.543057 -0.538149 -0.523104 -0.511158 -0.496629 -0.487693 -0.476367 -0.462744 -0.451568 -0.439725 -0.432541 -0.429410 -0.427395 -0.422173 -0.418360 -0.410654 -0.409510 -0.407473 -0.397400 -0.391047 -0.384591 -0.383657 -0.382569 -0.381593 -0.375455 -0.369934 -0.366391 -0.361311 -0.357412 -0.345733 -0.340457 -0.336179 -0.332341 -0.331387 -0.325818 -0.315069 -0.308062 -0.306461 -0.300035 -0.295834 -0.295354 -0.282761 -0.278796 -0.268249 -0.252569 -0.247653 -0.240686 -0.234561 -0.225983 -0.223128 -0.219577 -0.209936 -0.166077 -0.094278 -0.063752 -0.045092 -0.034798 -0.033385 0.010550 0.032649 0.040447 0.054411 0.069736 0.077914 0.083561 0.088698 0.092989 0.099062 0.100201 0.102694 0.105736 0.111360 0.114355 0.115713 0.117819 0.121885 0.134064 0.135245 0.141493 0.143881 0.147586 0.148843 0.151495 0.152826 0.154320 0.160373 0.162424 0.162954 0.171097 0.178528 0.183126 0.184149 0.187213 0.190474 0.199836 0.200626 0.202838 0.209002 0.213980 0.218113 0.223419 0.225819 0.233332 0.236892 0.240372 0.244676 0.246195 0.257760 0.261901 0.272549 0.275958 0.279701 0.284549 0.284750 0.288710 0.293104 0.299902 0.304447 0.305521 0.307985 0.312217 0.319945 0.325592 0.328209 0.336246 0.337606 0.342047 0.344764 0.349343 0.352572 0.355317 0.357881 0.360888 0.363681 0.367368 0.372930 0.376149 0.378560 0.385666 0.393849 0.400477 0.401258 0.405062 0.407167 0.408726 0.412845 0.417266 0.425899 0.429942 0.435580 0.440929 0.445100 0.451205 0.459111 0.464959 0.474969 0.478680 0.484318 0.487139 0.496918 0.502890 0.504919 0.511904 0.517119 0.520551 0.531695 0.539211 0.544627 0.569460 0.574213 0.578159 0.588594 0.598769 0.608085 0.619512 0.623036 0.633824 0.641399 0.642928 0.650430 0.661311 0.664694 0.674969 0.703515 0.719141 0.737645 0.739473 0.744354 0.760853 0.777505 0.781214 0.798978 0.803142 0.811355 0.817374 0.825327 0.846604 0.857784 0.871136 0.877194 0.885618 0.892456 0.903470 0.906348 0.907367 0.911053 0.921313 0.927752 0.947445 0.948746 0.953839 0.956644 0.968863 0.977958 0.979815 0.990520 1.006900 1.010884 1.033094 1.038090 1.047040 1.050617 1.057207 1.094104 1.101469 1.111035 1.114699 1.116192 1.125480 1.134970 1.145514 1.154743 1.176645 1.178795 1.196069 1.201593 1.203737 1.217534 1.232134 1.260794 1.273207 1.274640 1.292528 1.327064 1.335687 1.375478 1.419784 1.450061 1.451592 1.484603 1.501641 1.527289 1.592762 1.690056 1.721356 1.740454 1.938876 22.258410 22.305277 22.389093 22.477300 22.486306 22.520561 22.548397 22.555107 22.567206 22.575841 22.592538 22.599990 22.630171 22.650343 22.654646 22.667870 22.669607 22.684531 22.689343 22.706375 22.755498 22.773582 31.464432 31.497814 31.549160 41.531471 41.539847 41.554697 52.998704 37.168026 29.118029 29.117501 29.117246 22.043788 22.044739 22.049017 15.958596 15.956040 15.954725 15.957716 15.959146 15.951857 15.955997 15.954827 15.957144 15.954405 15.955738 15.958163 15.957736 15.954186 15.954624 15.954892 15.957890 15.954524 15.957864 15.954643 15.956737 15.956563 3.673670 2.247469 2.547188 2.507361 2.197721 2.120188 1.727178 1.609513 1.560425 1.478977 1.629105 1.746640 1.651816 1.613105 1.449969 1.646572 1.658242 1.892628 1.726154 1.574456 1.606947 1.390232 1.478658 1.589418 1.411127 1.597521 1.410124 1.235344 1.582223 1.855522 1.359071 1.299319 1.314081 1.287536 1.643131 1.492494 1.342408 1.301179 1.344222 1.390266 1.349133 1.358594 1.450466 1.593825 1.775565 1.931902 1.354195 1.535676 1.535834 1.716006 1.432757 1.376166 1.437354 1.344368 1.646343 1.508006 1.973303 1.503771 1.621370 1.294697 1.472522 1.748929 1.812452 1.417170 1.315012 1.698487 1.597261 1.298243 2.316592 2.143600 1.248419 1.983874 2.444775 1.675086 1.708843 1.673892 1.735415 1.706304 1.392895 1.644738 1.974873 2.037302 1.515795 1.415803 2.388575 1.423281 1.380045 1.557703 1.478785 1.278319 1.305823 1.502411 1.996467 1.687178 1.466638 1.379826 1.302553 1.428595 1.337853 1.809137 1.420116 1.302604 1.324946 1.369829 1.430635 1.738679 1.278867 1.613386 1.572183 1.691056 1.601870 1.683436 1.357691 1.329630 1.278194 1.416323 1.397453 1.248910 1.364444 1.279298 1.463691 1.297815 1.299144 1.309006 1.401352 1.672021 1.477064 1.746227 1.509561 1.471815 1.662705 1.449569 1.848494 1.642023 1.670469 1.804228 1.786035 1.668098 1.739757 1.399388 1.278794 1.628359 1.771630 1.701073 1.521053 1.523431 1.551924 1.661199 1.588422 1.633544 1.975168 1.901511 1.809038 1.902463 1.872947 1.879979 1.897737 1.891374 1.753956 1.812773 1.831556 1.941003 1.859748 1.675132 1.809771 2.212453 2.072430 2.114659 2.118878 1.757467 2.177882 2.110241 2.259279 2.055351 2.605370 2.115102 2.856170 2.007211 2.074081 2.084970 2.061543 2.327396 2.000443 2.029011 2.290035 1.999404 2.056056 2.098717 2.053046 2.338919 2.046134 2.120657 2.294868 2.052622 2.116792 2.974412 2.422197 2.503339 2.741576 2.228789 2.374053 2.357283 2.401805 2.278022 2.252447 2.914092 2.315972 1.978286 2.302567 2.420541 2.459324 2.470712 2.617120 2.476553 2.341873 2.894036 2.381007 2.695496 2.714435 2.718928 2.756125 2.740029 2.574724 2.647799 2.868037 3.100856 2.936546 2.885149 2.900000 2.846767 2.934502 2.924312 2.948541 2.857994 3.031271 2.871397 3.019260 2.856765 2.936558 2.936699 3.014681 2.959621 2.877838 2.990399 3.044698 2.893790 3.049717 2.671303 2.798022 2.807949 2.949980 2.787276 2.820645 2.692244 2.754924 2.671423 2.788435 2.670662 2.716666 2.735834 2.874169 2.756858 2.749476 2.748755 2.747686 2.966508 3.157929 3.019226 2.909475 3.715507 2.993716 3.062803 3.080414 3.263402 3.510662 4.019710 5.107639 4.952922 4.932788 6.407479 57.408409 57.405791 57.397077 57.411448 57.408576 57.405470 57.412827 57.403990 57.407991 57.403930 57.412458 57.400720 57.395929 57.397756 57.392844 57.386527 57.394499 57.375739 57.396353 57.391206 57.383019 57.383383 80.073418 80.073282 80.072730 105.847342 105.844463 105.843167 135.434844 1.334352095929D+03 PT10440.800S 2017-08-31T13:40:32.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13092 0.86137 1.02369 0.90580 1.29939 1.22548 1.42188 0.43227 0.38680 0.48516 1.13226 0.85952 0.93879 0.91444 1.33808 1.01877 1.11567 0.51570 0.23378 0.37637 1.13245 0.85922 0.97101 0.84571 1.31950 1.05511 1.02978 0.42715 0.24618 0.32895 1.13246 0.85923 0.97033 0.84301 1.17501 1.13787 1.09247 0.31656 0.32797 0.37947 1.15937 0.83084 0.83223 0.75602 0.90336 1.00119 1.12192 0.04482 0.11131 0.27057 1.15919 0.83096 0.82513 0.70661 0.99089 1.00229 1.10474 0.11449 0.12709 0.35091 1.15906 0.83115 0.82208 0.73705 0.97317 1.03728 1.14159 0.07822 0.24734 0.40713 1.17429 0.81405 0.72730 0.52872 0.86163 0.87944 0.90003 -0.00045 0.04301 0.13061 1.17424 0.81412 0.72121 0.63222 0.87155 0.88883 0.92407 0.08008 0.16556 0.20065 1.17421 0.81412 0.72000 0.64517 0.87260 0.91631 0.90313 0.06792 0.17259 0.16934 1.17428 0.81414 0.73124 0.62456 0.89241 0.90476 0.85624 0.10474 0.16244 0.14162 1.17425 0.81413 0.72779 0.64411 0.87502 0.84289 0.94512 0.06228 0.10801 0.20327 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0.08553 0.19948 0.45372 1.17435 0.81408 0.72373 0.56270 0.84803 0.86678 0.89686 0.01019 0.01713 0.17223 1.17429 0.81413 0.72105 0.64333 0.87089 0.88154 0.90829 0.06786 0.16080 0.17663 1.17425 0.81416 0.72056 0.64471 0.87052 0.89759 0.90389 0.06934 0.16110 0.16257 1.17434 0.81417 0.73059 0.64321 0.88750 0.86667 0.87119 0.11830 0.13335 0.15824 1.17433 0.81416 0.72913 0.64925 0.86519 0.83467 0.92959 0.06942 0.10653 0.21923 1.17444 0.81392 0.73411 0.67070 0.90515 0.90086 0.73830 0.07356 0.16312 0.04394 1.17433 0.81418 0.73466 0.62601 0.79978 0.95190 0.88237 0.02606 0.20665 0.12853 1.17437 0.81391 0.75276 0.42609 0.82950 0.84404 0.91815 0.05544 -0.00864 -0.23536 1.17433 0.81413 0.73774 0.64602 0.74814 0.97083 0.91525 0.06028 0.16652 0.13569 1.17437 0.81405 0.74964 0.54956 0.82906 0.85578 0.93076 0.18161 0.16462 0.13635 1.17439 0.81403 0.75259 0.56233 0.81818 0.84090 0.95171 0.14609 0.09835 0.19127 1.17451 0.81392 0.78810 0.23920 0.89322 0.84983 0.75383 0.08127 0.06636 0.17111 1.17443 0.81438 0.79013 0.14972 0.85646 0.85868 0.79314 0.09415 0.16486 0.16244 1.17434 0.81414 0.74936 0.54317 0.84387 0.86188 0.92610 0.18406 0.15035 0.12823 1.17435 0.81413 0.74919 0.54641 0.84206 0.86851 0.92016 0.18287 0.16765 0.10372 1.17425 0.81385 0.74660 0.48466 0.90680 0.90444 0.83145 -0.02925 -0.17235 0.23291 1.17436 0.81390 0.76406 0.33605 0.87882 0.90109 0.80048 -0.06787 -0.11978 0.17982 1.17455 0.81399 0.78121 0.33148 0.76667 0.74305 0.97182 0.11851 0.08649 -0.10181 1.17440 0.81400 0.75671 0.56127 0.91120 0.95879 0.73531 0.01680 0.17324 0.20755 1.17432 0.81413 0.74706 0.53309 0.89525 0.93667 0.80201 0.05450 0.18271 0.25063 1.17438 0.81417 0.75218 0.53890 0.92784 0.91521 0.77150 0.09383 0.02859 0.23864 1.17445 0.81413 0.76035 0.52488 0.93436 0.91686 0.74164 0.11608 -0.02228 0.22946 0.51507 0.27213 0.51286 0.30514 0.51315 0.28825 0.51272 0.27175 0.51046 0.27459 0.51041 0.31836 0.51705 0.26138 0.51743 0.25479 0.51058 0.31172 0.51475 0.28391 0.51499 0.24667 0.51215 0.28288 0.51058 0.23457 0.50811 0.23697 0.48809 0.17187 0.51583 0.25174 0.51003 0.20310 0.51021 0.23776 0.50994 0.23796 0.48707 0.16996 0.50906 0.21514 0.51333 0.25146 0.51452 0.24672 0.51474 0.24939 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 N 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 -0.211041 -0.467885 -0.246954 -0.256203 -0.068402 -0.213338 -0.435402 -0.086082 -0.418805 -0.418682 -0.397559 -0.391501 -0.218117 -0.344465 0.429725 -0.368911 -0.385797 -0.349832 0.168645 0.141598 -0.375511 -0.369049 0.106659 0.339063 0.314047 -0.309255 -0.390384 -0.255254 -0.189934 0.212794 0.181992 0.198604 0.215536 0.214957 0.171227 0.221570 0.227773 0.177701 0.201334 0.238340 0.204973 0.254841 0.254918 0.340040 0.232432 0.286872 0.252025 0.252100 0.342968 0.275796 0.235208 0.238763 0.235864 0.00000 2.58273966e+00 -1.75746442e-01 1.04241393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5647 -0.4467 2.6496 7.0933 -160.9688 -171.9772 -166.1262 26.7753 -0.8146 -3.0491 5.3886 -5.6198 0.2312 26.7753 -0.8146 -3.0491 741.8284 9.4562 -20.8740 67.8502 20.8129 64.3096 -51.1692 13.9295 1.5227 24.6125 -26549.2680 -2217.4186 -703.2885 1149.3341 263.1642 372.8398 32.6436 -31.7976 18.9652 -4929.4997 -4565.0030 -488.0653 -98.1183 67.1831 -55.5823 0 -1340.8605225 3.512E-9 4.402E-5 4.0062698,-4.1781627,0.1718929,19.9067619,-0.6056249,-2.2668961 C01 [X(C22H24F1N3O3)] 2.5827397 -0.1757464 1.0424139 @ -0.000088941 0.000094010 0.000002451 0.000041135 -0.000068923 -0.000002496 0.000025322 0.000091935 0.000015678 0.000022123 -0.000010770 0.000019384 0.000016649 -0.000068507 -0.000153342 0.000030745 0.000079191 0.000029710 0.000067476 0.000043673 0.000018534 -0.000105110 -0.000075702 0.000010417 0.000015938 0.000052015 -0.000022358 -0.000005614 -0.000032913 -0.000002153 -0.000057361 -0.000038213 0.000141271 -0.000053171 0.000129836 0.000063696 0.000095692 -0.000009113 0.000014511 0.000094365 0.000078471 0.000072096 -0.000060021 0.000091440 0.000035285 -0.000017350 0.000007691 0.000041926 0.000023541 -0.000047461 0.000005103 0.000030663 -0.000068527 -0.000005936 -0.000065452 -0.000117356 -0.000038757 -0.000111726 -0.000069704 -0.000064370 -0.000034895 0.000031330 -0.000013546 -0.000023707 0.000033740 0.000003017 0.000084331 0.000033271 0.000020573 -0.000044305 -0.000042293 -0.000008488 0.000113952 -0.000140337 -0.000005272 -0.000053386 -0.000000994 -0.000009041 0.000007511 0.000009507 -0.000001299 -0.000011000 -0.000010107 -0.000001317 0.000018603 0.000041006 0.000003481 0.000019850 -0.000000649 -0.000009054 0.000012146 -0.000011385 0.000004754 -0.000008775 -0.000009794 0.000007079 -0.000004163 0.000012011 -0.000003305 0.000011650 0.000002000 -0.000009001 0.000027859 0.000003597 -0.000038381 -0.000007706 -0.000010366 -0.000016790 0.000011150 -0.000003894 -0.000028318 0.000016424 -0.000025694 -0.000022757 -0.000015953 0.000010223 -0.000014011 0.000006698 -0.000013239 0.000002664 -0.000015400 -0.000025191 -0.000021664 -0.000021105 -0.000003966 -0.000023815 -0.000006194 -0.000004560 -0.000002224 -0.000008159 0.000025014 -0.000003199 0.000002191 0.000013626 -0.000010001 0.000001068 0.000017668 0.000006988 -0.000001335 0.000001316 0.000001566 -0.000009919 -0.000003547 -0.000002321 -0.000001409 -0.000004945 0.000002703 0.000024807 0.000006943 0.000008373 0.000003718 0.000007581 0.000000931 0.000007519 0.000002066 0.000000718 -0.000000967 -0.000001014 0.000000308 373.2521031999997 AuxInfo=1/0/N:28,29,26,27,17,18,21,22,9,10,11,12,14,16,15,8,25,23,24,13,19,20,1,7,5,6,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3,21.3,22.3,28.1,29.1/rA:53FOO1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s5s10;s2s8;s5;s13;s6s14;s15;s15;s3s6;s4s6s7;s17;s18;s19;s7s23;s1s21s22;s23;s24;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s2;s17;s18;s21;s22;s7;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000156394 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.2521031999997 0 1 AuxInfo=1/0/N:28,29,26,27,17,18,21,22,9,10,11,12,14,16,15,8,25,23,24,13,19,20,1,7,5,6,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3,21.3,22.3,28.1,29.1/rA:53FOO1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s5s10;s2s8;s5;s13;s6s14;s15;s15;s3s6;s4s6s7;s17;s18;s19;s7s23;s1s21s22;s23;s24;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s2;s17;s18;s21;s22;s7;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24101.inp" -scrdir="/scratch/" chk=000156394-Freq.chk nprocshared=8 mem=21GB #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 000156394 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 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000045 0.032954 0.007428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.674277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.2789443833 338 792 338 105 105 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 53 53 53 1.00e+00 60 F C22H24FN3O3 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 0 373.2521031999997 AuxInfo=1/0/N:28,29,26,27,17,18,21,22,9,10,11,12,14,16,15,8,25,23,24,13,19,20,1,7,5,6,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3,21.3,22.3,28.1,29.1/rA:53FOO1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s5s10;s2s8;s5;s13;s6s14;s15;s15;s3s6;s4s6s7;s17;s18;s19;s7s23;s1s21s22;s23;s24;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s2;s17;s18;s21;s22;s7;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4722363 0.0463670 0.0437000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 17818 LenP2D= 54191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1340.30464777526 -1340.43274526361 -0.128097488350 -1340.57513028417 -0.142385020560 -1339.64175745379 0.933372830380 -1340.80304576834 -1.161288314556 -1340.85591765060 -0.052871882260 -1340.86038533658 -0.004467685980 -1340.86073446047 -0.000349123892 -1340.86078198340 -0.000047522929 -1340.86079146877 -0.000009485372 -1340.86053516108 0.000256307699 -1340.86053547329 -0.000000312212 -1340.86053548789 -0.000000014606 -1340.86053582230 -0.000000334405 -1340.86053588145 -0.000000059151 -1340.86053588335 -0.000000001899 -1340.86053588354 -0.000000000190 -1340.86053588356 -0.000000000024 -1340.86053588 18 1.334352023819e+03 -8.224135395722e+03 3.001643891636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003606. IVT= 366680 IEndB= 366680 NGot= 2818572288 MDV= 1177047623 LenX= 1177047623 LenY= 1176932938 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660652726. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 5.68D+02 1.22D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.26D+02 2.74D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 8.50D-01 1.13D-01. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.38D-04 2.19D-03. 107 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 9.86D-08 2.29D-05. 14 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 8.78D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.37D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 760 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.663 -34.076 253.705 14.608 0.773 182.409 555.767 -90.519 544.957 33.326 9.999 354.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5848.500S 2017-08-31T13:53:41.000+02:00 -24.26515 -18.76288 -18.75661 -18.75465 -14.06965 -14.06636 -13.98953 -10.05372 -10.02452 -9.98872 -9.98364 -9.95918 -9.94205 -9.93751 -9.93650 -9.93277 -9.93068 -9.92664 -9.92293 -9.92205 -9.91639 -9.91531 -9.91494 -9.91488 -9.91222 -9.90907 -9.90708 -9.90223 -9.88711 -1.09245 -0.99469 -0.96431 -0.93281 -0.90284 -0.86730 -0.84301 -0.79963 -0.78717 -0.74072 -0.72341 -0.70595 -0.69940 -0.68545 -0.68182 -0.67965 -0.63144 -0.61756 -0.60648 -0.59077 -0.57327 -0.56907 -0.56263 -0.54306 -0.53815 -0.52310 -0.51116 -0.49663 -0.48769 -0.47637 -0.46274 -0.45157 -0.43973 -0.43254 -0.42941 -0.42740 -0.42217 -0.41836 -0.41065 -0.40951 -0.40747 -0.39740 -0.39105 -0.38459 -0.38366 -0.38257 -0.38159 -0.37545 -0.36993 -0.36639 -0.36131 -0.35741 -0.34573 -0.34046 -0.33618 -0.33234 -0.33139 -0.32582 -0.31507 -0.30806 -0.30646 -0.30004 -0.29583 -0.29535 -0.28276 -0.27880 -0.26825 -0.25257 -0.24765 -0.24069 -0.23456 -0.22598 -0.22313 -0.21958 -0.20994 -0.16608 -0.09428 -0.06375 -0.04509 -0.03480 -0.03339 0.01055 0.03265 0.04045 0.05441 0.06974 0.07791 0.08356 0.08870 0.09299 0.09906 0.10020 0.10269 0.10574 0.11136 0.11435 0.11571 0.11782 0.12188 0.13406 0.13524 0.14149 0.14388 0.14759 0.14884 0.15150 0.15283 0.15432 0.16037 0.16242 0.16295 0.17110 0.17852 0.18312 0.18415 0.18721 0.19047 0.19984 0.20062 0.20283 0.20900 0.21398 0.21811 0.22342 0.22582 0.23333 0.23689 0.24037 0.24467 0.24619 0.25776 0.26190 0.27254 0.27595 0.27970 0.28455 0.28475 0.28871 0.29310 0.29990 0.30445 0.30552 0.30798 0.31221 0.31994 0.32559 0.32821 0.33624 0.33760 0.34204 0.34476 0.34934 0.35257 0.35532 0.35788 0.36089 0.36368 0.36737 0.37293 0.37615 0.37856 0.38566 0.39385 0.40048 0.40125 0.40506 0.40717 0.40872 0.41284 0.41726 0.42590 0.42994 0.43558 0.44093 0.44510 0.45120 0.45911 0.46496 0.47497 0.47868 0.48432 0.48714 0.49692 0.50289 0.50492 0.51190 0.51712 0.52055 0.53169 0.53921 0.54462 0.56946 0.57421 0.57816 0.58859 0.59877 0.60808 0.61951 0.62304 0.63383 0.64140 0.64293 0.65043 0.66131 0.66469 0.67497 0.70352 0.71914 0.73764 0.73947 0.74435 0.76085 0.77751 0.78121 0.79898 0.80314 0.81135 0.81737 0.82533 0.84660 0.85778 0.87113 0.87719 0.88562 0.89246 0.90347 0.90635 0.90737 0.91105 0.92131 0.92775 0.94744 0.94874 0.95384 0.95664 0.96886 0.97796 0.97981 0.99052 1.00689 1.01088 1.03309 1.03809 1.04704 1.05062 1.05721 1.09410 1.10147 1.11103 1.11470 1.11619 1.12548 1.13497 1.14551 1.15474 1.17664 1.17879 1.19607 1.20159 1.20374 1.21753 1.23213 1.26079 1.27321 1.27464 1.29253 1.32706 1.33569 1.37548 1.41978 1.45006 1.45159 1.48460 1.50164 1.52729 1.59276 1.69005 1.72135 1.74045 1.93887 22.25841 22.30528 22.38909 22.47730 22.48631 22.52056 22.54840 22.55511 22.56721 22.57584 22.59254 22.59999 22.63017 22.65034 22.65465 22.66787 22.66961 22.68453 22.68934 22.70638 22.75550 22.77358 31.46443 31.49781 31.54916 41.53147 41.53985 41.55470 52.99870 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 N 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 -0.211041 -0.467874 -0.246953 -0.256194 -0.068413 -0.213327 -0.435387 -0.086120 -0.418785 -0.418656 -0.397556 -0.391507 -0.218122 -0.344425 0.429707 -0.368921 -0.385785 -0.349849 0.168638 0.141568 -0.375512 -0.369047 0.106660 0.339034 0.314052 -0.309234 -0.390373 -0.255252 -0.189942 0.212807 0.181989 0.198603 0.215537 0.214955 0.171228 0.221562 0.227769 0.177699 0.201334 0.238328 0.204972 0.254846 0.254917 0.340041 0.232432 0.286876 0.252027 0.252100 0.342966 0.275791 0.235207 0.238763 0.235867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.211041 -0.127833 -0.246953 -0.256194 -0.068413 -0.213327 -0.092421 0.126687 -0.038193 0.011836 -0.004766 0.013961 -0.016788 0.098875 0.429707 0.140842 -0.153353 -0.062973 0.168638 0.141568 -0.123485 -0.116948 0.106660 0.339034 0.314052 -0.033442 -0.155166 -0.016489 0.045925 0.00000 2.58223874e+00 -1.58629523e-01 1.04642486e+00 3.71662553e+02 -3.40759023e+01 2.53704995e+02 1.46083496e+01 7.73063938e-01 1.82408835e+02 -9.0027 -0.0005 0.0005 0.0007 0.2547 4.7953 9.9141 15.1164 22.2642 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 9.2579 14.5826 22.1341 31.6323 37.0695 43.9420 61.0853 80.4395 98.3041 109.3603 117.9833 159.6560 167.9449 185.7205 206.9875 228.0288 243.3399 261.4906 265.6935 270.9892 296.5779 312.5881 324.7406 342.9424 361.0889 370.1020 382.5563 391.1633 406.8104 413.0767 437.0395 440.5650 445.0000 469.0102 484.7377 520.4477 527.3713 534.2873 547.0836 574.1402 627.0582 628.1838 632.2509 664.3606 678.8780 681.3873 709.5367 719.2326 724.0552 757.0595 761.4302 768.2769 773.7586 784.0513 803.1383 811.0413 818.9009 828.4142 846.4998 874.5549 886.2670 909.0918 926.2369 938.6599 945.3263 969.9901 974.2096 978.8318 980.7037 998.9014 1006.7633 1022.3702 1024.5163 1034.7695 1053.8320 1072.5323 1098.5074 1102.5441 1104.4870 1112.6875 1117.8199 1134.0096 1143.9211 1152.2751 1154.0614 1161.9859 1172.6052 1188.1245 1194.3789 1214.9189 1218.8258 1245.6012 1249.7768 1252.9015 1271.1401 1274.1152 1274.6728 1290.7626 1292.3513 1303.6536 1316.4344 1321.2877 1332.9467 1342.9803 1349.5495 1353.2955 1363.4496 1374.1203 1378.6315 1387.2783 1391.1224 1396.6147 1403.1603 1418.5288 1439.8674 1446.6027 1462.6520 1464.8218 1474.5428 1481.1709 1483.4359 1484.4030 1495.0284 1582.7854 1603.3173 1604.8376 1614.1779 1628.0973 1653.4736 2822.1879 2832.9578 2888.3025 2912.3008 2950.6444 2956.2485 2998.2534 3021.4851 3031.9580 3041.2692 3045.1387 3058.8153 3062.1032 3124.4088 3129.4400 3131.0321 3147.6404 3158.7736 3163.9141 3173.0422 3175.7326 3185.7757 3554.0142 3575.9229 6.6141 7.1817 4.9927 6.5716 4.3535 4.3777 4.7232 3.6831 6.1901 6.6448 5.2206 6.4427 4.6486 4.5381 3.8818 3.2458 2.1837 3.8369 1.2274 4.8048 3.3761 4.2100 5.2902 2.5904 4.0336 3.1429 9.6943 3.3989 3.5623 3.0205 3.7248 4.2332 8.5331 3.1783 3.2587 2.8767 3.5523 4.7082 9.7076 3.2615 5.9553 1.3820 5.0824 6.8876 3.8201 3.8126 4.7923 3.5043 5.2501 3.9001 2.7305 2.1629 1.5454 2.0612 2.4972 1.5500 1.3457 3.4161 1.7287 1.4615 5.1555 4.1731 2.4934 1.6658 1.6063 1.3696 1.5704 1.6151 1.8757 1.3329 2.7476 2.6216 2.9530 2.2794 3.4738 2.2604 2.2319 2.1996 1.4231 2.7845 2.1667 1.5720 1.8358 2.2005 1.4641 1.7226 1.1146 1.8086 2.0982 2.0655 1.8419 1.9270 1.4604 1.7074 1.2801 1.7415 1.3656 1.3647 1.2921 1.3137 1.3410 1.3321 1.3465 1.4560 1.6248 1.7053 1.8975 2.3341 1.4815 2.8296 2.9996 1.4741 2.9147 2.8512 1.1114 1.0956 1.0920 1.0813 1.0909 3.1359 2.3560 1.2110 2.7663 7.8071 7.8194 8.9983 6.4769 6.9019 5.7968 1.0715 1.0705 1.0701 1.0831 1.0723 1.0702 1.0600 1.1004 1.0883 1.0878 1.0892 1.0598 1.1017 1.0897 1.1068 1.0876 1.0898 1.0939 1.0893 1.0952 1.1002 1.0962 1.0774 1.0655 0.0003 0.0009 0.0014 0.0039 0.0035 0.0050 0.0104 0.0140 0.0352 0.0468 0.0428 0.0968 0.0773 0.0922 0.0980 0.0994 0.0762 0.1546 0.0511 0.2079 0.1750 0.2424 0.3287 0.1795 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0.9484 0.7146 2.8725 10.2856 12.2805 163.5684 3.9556 26.9293 2.6986 0.9140 4.7439 14.3443 2.6845 12.6442 7.7537 2.9511 1.4411 1.5276 10.8649 4.6802 5.5911 1.9493 15.2795 21.9062 15.9837 1.8917 18.2747 3.7819 51.5697 2.4978 11.5809 8.8427 11.1686 7.0627 3.4694 39.0440 29.3488 68.2814 25.9830 4.6038 35.4606 15.5647 8.1690 3.4454 13.6901 52.9689 1.0742 1.7627 1.8702 20.2749 16.5704 6.5987 2.8034 11.9683 8.3140 17.7763 0.1316 11.4049 14.6257 13.9020 1.3100 16.4736 31.9552 26.1661 10.8007 13.3928 18.5216 3.2426 70.7354 25.2050 37.2976 41.8241 13.1752 1.6934 1.7652 43.5031 21.2397 18.7862 1.2852 9.7911 24.2838 12.3804 4.8506 6.7772 25.2708 9.5916 2.1172 1.2463 40.6998 11.0546 15.1073 65.7530 4.6449 156.9313 8.9052 68.0840 18.7414 7.9922 19.7398 3.3050 53.0388 38.1560 5.5636 10.7770 0.6586 4.5952 63.4115 16.7529 9.3688 109.4046 150.9995 7.8540 228.1192 12.7055 123.9891 486.7769 56.5693 111.6399 85.9746 47.1807 22.8679 47.3104 18.5772 57.8728 31.2824 27.6497 17.5154 17.0394 35.5547 13.7415 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