Gaussian 09 GINC-KIMIK2075 CBGUSER 000052746 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 356.31259999999975 0 1 AuxInfo=1/0/N:11,26,24,27,25,9,10,12,22,20,23,21,16,6,7,8,13,14,18,15,19,17,4,5,2,3,1/E:(6,7)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:55SO1O1NNCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s4;s4;s6;s7;s9s10;s8;s5s12;s5;s5;s14;s1s15;s16;s1s18;s15;s17;s18;s19;s20;s21s24;s22;s23s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19795.inp" -scrdir="/scratch/" chk=000052746.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 000052746 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 2 3 17 19 6 7 8 13 14 15 9 28 29 10 30 31 12 32 33 11 34 35 11 36 37 38 39 13 40 41 42 43 16 44 45 17 20 18 46 47 21 19 22 23 24 48 25 49 26 50 27 51 25 52 53 27 54 55 1.4527 1.4498 1.7792 1.7759 1.4697 1.4696 1.4625 1.4556 1.4634 1.3929 1.5296 1.0932 1.0979 1.5294 1.0981 1.0968 1.5302 1.0979 1.0977 1.5243 1.0976 1.0959 1.5245 1.0958 1.0975 1.0969 1.0955 1.5297 1.0977 1.0943 1.0952 1.0978 1.5291 1.0985 1.0982 1.4063 1.4086 1.5121 1.0989 1.0947 1.401 1.4048 1.4102 1.4035 1.3963 1.0878 1.3923 1.0858 1.395 1.0884 1.3928 1.0861 1.3896 1.086 1.0859 1.3879 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 2 3 3 17 6 6 7 13 13 14 4 4 4 9 9 28 4 4 4 10 10 30 4 4 4 12 12 32 6 6 6 11 11 34 7 7 7 11 11 36 9 9 9 10 10 38 8 8 8 13 13 40 5 5 5 12 12 42 5 5 5 16 16 44 5 5 17 14 14 14 18 18 46 1 1 15 16 16 19 1 1 18 15 15 24 17 17 25 18 18 26 19 19 27 20 20 25 21 21 24 22 22 27 23 23 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 17 19 17 19 19 7 8 8 14 15 15 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 16 44 45 44 45 45 17 20 20 18 46 47 46 47 47 15 21 21 19 22 22 18 23 23 24 48 48 25 49 49 26 50 50 27 51 51 25 52 52 24 53 53 27 54 54 26 55 55 118.0611 107.0557 107.4592 108.4317 108.7288 106.5445 111.1883 110.4738 110.4759 118.0832 118.2732 116.4729 111.1553 111.8485 110.9621 105.5523 109.6352 107.4819 111.1493 110.848 109.8199 109.5588 108.0611 107.2862 111.9824 111.1608 109.5009 109.143 108.0451 106.8279 111.3234 109.5688 109.7758 109.4635 109.6678 106.9395 111.3429 109.7466 109.5483 109.7072 109.444 106.9494 110.4569 109.4971 110.1 109.4965 110.0961 107.1301 112.9659 106.7546 111.1712 108.1978 112.5926 104.5869 110.1886 110.8961 109.4328 112.1738 107.8342 106.1619 111.2372 111.8479 108.5256 111.4757 108.1876 105.2834 122.2175 120.4754 117.2801 113.4797 107.1349 112.6503 108.2256 110.7142 104.0314 120.9482 117.6189 121.2992 125.4487 116.9452 117.5987 122.4945 116.8603 120.6422 121.5811 120.6055 117.7935 120.0091 121.7276 118.2631 121.6848 120.2611 118.0538 120.4546 121.7263 117.8173 119.9611 119.957 120.0803 119.8659 120.0554 120.0779 119.8013 120.0337 120.1649 119.8177 120.0579 120.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2 2 3 3 19 19 2 2 3 3 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 5 5 5 44 44 44 45 45 45 5 5 20 20 5 5 17 17 14 14 46 46 47 47 1 1 15 15 16 16 22 22 16 16 19 19 1 1 18 18 15 15 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 22 22 54 54 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 17 17 17 17 17 17 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 27 15 21 15 21 15 21 18 23 18 23 18 23 9 28 29 9 28 29 10 30 31 10 30 31 12 32 33 12 32 33 12 42 43 12 42 43 16 44 45 16 44 45 17 20 17 20 11 34 35 11 34 35 11 34 35 11 36 37 11 36 37 11 36 37 13 40 41 13 40 41 13 40 41 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 5 42 43 5 42 43 5 42 43 18 46 47 18 46 47 18 46 47 1 21 1 21 24 48 24 48 19 22 19 22 19 22 25 49 25 49 1 23 1 23 26 50 26 50 27 51 27 51 25 52 25 52 24 53 24 53 27 54 27 54 26 55 26 55 21 53 21 53 23 55 23 55 -162.8955 12.9539 -34.5132 141.3362 82.3634 -101.7872 167.6178 -11.7522 38.7639 -140.6061 -77.9148 102.7152 -58.9594 -176.6633 63.3236 178.0021 60.2982 -59.7148 58.9441 -63.1575 178.4677 -178.0186 59.8798 -58.495 -60.8797 61.4955 179.2965 175.6682 -61.9566 55.8445 148.8597 -86.3332 30.4516 -61.7469 63.0602 179.845 -102.2549 132.3656 16.6525 107.8062 -17.5733 -133.2864 130.7705 -51.1718 -79.3496 98.7081 55.8128 -65.4108 177.4335 177.2734 56.0498 -61.1059 -67.2358 171.5406 54.3849 -55.7928 -177.4562 65.4052 67.0543 -54.6092 -171.7477 -176.3599 61.9766 -55.162 -59.2264 -178.0294 68.477 177.2557 58.4527 -55.0409 61.4459 -57.357 -170.8507 -52.3149 68.346 -174.1189 68.9702 -170.3689 -52.8339 -173.9984 -53.3375 64.1975 52.3144 -68.3468 174.1208 174.0008 53.3395 -64.1929 -68.9444 170.3943 52.8619 -179.3146 56.6136 -59.9298 -61.3526 174.5756 58.0321 53.7306 -70.3412 173.1153 -96.2384 144.3713 30.5695 29.3485 -90.0418 156.1565 144.652 25.2616 -88.5401 -6.7163 177.5881 175.1671 -0.5286 -177.641 0.696 0.5102 178.8472 71.7611 -107.2192 -169.4738 11.5459 -56.0569 124.9628 -175.7646 4.068 0.0694 179.902 1.3873 -179.2659 -179.6384 -0.2916 179.3213 -0.4639 0.2587 -179.5265 179.5811 -0.9116 0.1987 179.706 -0.0296 179.5211 -178.4116 1.1391 0.431 -179.9014 -179.4073 0.2603 -0.1274 -179.9863 179.6624 -0.1965 -0.0589 179.8337 -179.5851 0.3075 -0.4503 179.8821 179.9995 0.332 0.0231 -179.8694 179.8818 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 123906 LenC2= 20762 LenP2D= 62800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.76D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00210 0.00362 0.00561 0.00635 0.00659 0.00744 0.00883 0.01026 0.01150 0.01252 0.01407 0.01563 0.01652 0.01839 0.01937 0.01986 0.02051 0.02064 0.02079 0.02098 0.02117 0.02144 0.02180 0.02191 0.02196 0.02208 0.02216 0.02222 0.02297 0.02798 0.03193 0.03728 0.04093 0.04145 0.04314 0.04534 0.04594 0.04783 0.04867 0.04980 0.05068 0.05091 0.05336 0.05517 0.05552 0.05651 0.05933 0.06149 0.06672 0.06760 0.07927 0.08017 0.08077 0.08358 0.08531 0.08612 0.09083 0.09146 0.09269 0.09316 0.09402 0.09572 0.09674 0.10110 0.10301 0.11379 0.12002 0.12103 0.12385 0.12786 0.12954 0.13178 0.13525 0.14533 0.14864 0.15212 0.15688 0.15931 0.15983 0.15991 0.15995 0.16000 0.16011 0.16090 0.16167 0.18880 0.20377 0.21085 0.21376 0.21952 0.22005 0.22088 0.22500 0.22694 0.23049 0.23323 0.23380 0.24159 0.24839 0.24931 0.25580 0.26131 0.28203 0.28807 0.29141 0.29217 0.29508 0.29797 0.30386 0.30786 0.33714 0.33831 0.33864 0.33888 0.33905 0.33932 0.33947 0.33962 0.33967 0.33982 0.34013 0.34039 0.34078 0.34162 0.34180 0.34198 0.34318 0.34363 0.34427 0.34556 0.34950 0.35006 0.35140 0.35258 0.35278 0.35282 0.35283 0.35287 0.35307 0.35612 0.35950 0.37578 0.37699 0.39947 0.40806 0.41304 0.41626 0.43196 0.44297 0.45172 0.45782 0.45878 0.46061 0.46697 0.47156 0.47743 0.49299 0.95017 RFO step: Lambda=-9.89299279D-08. 1 2 3 0.02811646 0.00043783 0.00000012 0.00026963 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 3.10185 3.09333 3.62984 3.61443 2.80969 2.81030 2.81344 2.80191 2.78444 2.65735 2.91635 2.08798 2.12327 2.91342 2.12328 2.09083 2.91316 2.11818 2.09492 2.92013 2.09339 2.09225 2.92010 2.09210 2.09273 2.09731 2.09093 2.91854 2.09012 2.09004 2.09855 2.09052 2.97885 2.08885 2.09486 2.69452 2.70288 2.86532 2.08666 2.08706 2.65624 2.67322 2.68484 2.65222 2.65937 2.06976 2.66636 2.07068 2.67020 2.07198 2.67008 2.06998 2.67726 2.07127 2.06773 2.67145 2.07035 2.06881 2.07529 1.82004 1.82139 1.89710 1.89782 1.95133 1.93504 1.96429 1.94248 2.05420 2.09728 2.10037 1.94263 1.90036 1.93036 1.91628 1.90503 1.86769 1.94354 1.93628 1.88891 1.90095 1.92144 1.87141 1.98651 1.94319 1.87010 1.90017 1.89841 1.86062 1.93498 1.89936 1.90738 1.90935 1.93266 1.87896 1.93129 1.90965 1.89791 1.93279 1.91132 1.87983 1.91746 1.90848 1.93012 1.90896 1.93099 1.86702 1.95602 1.90937 1.93127 1.90131 1.91699 1.84538 1.96393 1.96552 1.86515 1.91519 1.89620 1.85256 2.03377 1.88926 1.87858 1.90810 1.89034 1.85582 2.14393 2.12025 2.01890 1.94518 1.91501 1.88782 1.89806 1.92649 1.89055 2.12056 1.97912 2.15691 2.14819 2.11389 2.01915 2.10993 1.99953 2.17023 2.11846 2.07063 2.09295 2.07849 2.07510 2.12718 2.12318 2.06736 2.09264 2.06628 2.08131 2.13531 2.11115 2.08133 2.09053 2.07845 2.09574 2.10827 2.10181 2.08835 2.09302 2.08562 2.09275 2.10477 -2.88298 0.02117 -0.65271 2.25144 1.44240 -1.93663 2.96508 -0.09055 0.73354 -2.32209 -1.36115 1.86640 -1.02414 -3.13892 1.09673 3.07059 0.95582 -1.09172 1.02973 -1.09066 -3.13923 -3.05280 1.10999 -0.93858 -1.21277 0.94281 2.97102 2.88603 -1.24159 0.78662 2.38791 -1.71953 0.30803 -1.01903 1.15672 -3.09891 -1.50309 2.62210 0.62286 1.90433 -0.25366 -2.25290 2.47305 -0.68497 -0.94095 2.18422 0.98642 -1.11432 3.12145 3.09186 0.99112 -1.05630 -1.14915 3.03330 0.98588 -0.99432 -3.12861 1.10565 1.14652 -0.98777 -3.03670 -3.08942 1.05947 -0.98945 -1.00870 -3.11940 1.13746 3.09572 0.98501 -1.04131 1.07470 -1.03600 -3.06232 -0.94016 1.15504 -3.07666 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0.00004 -0.00010 -0.00020 -0.00028 -0.01693 -0.01725 -0.01820 -0.01677 -0.01709 -0.01804 -0.01685 -0.01717 -0.01812 0.00111 0.00097 0.00091 0.00192 0.00178 0.00172 0.00162 0.00148 0.00143 -0.00030 -0.00011 -0.00008 -0.00005 0.00014 0.00017 -0.00003 0.00015 0.00018 -0.00468 -0.00452 -0.00488 -0.00416 -0.00400 -0.00436 -0.00340 -0.00325 -0.00361 -0.00659 -0.00693 -0.00746 -0.00725 -0.00759 -0.00813 -0.00714 -0.00748 -0.00802 -0.00513 -0.00187 -0.00459 -0.00134 0.00173 0.00213 0.00120 0.00160 -0.00271 -0.00218 -0.00232 -0.00179 -0.00210 -0.00157 0.00330 0.00283 0.00040 -0.00006 0.00224 0.00079 0.00176 0.00031 -0.00060 -0.00053 -0.00007 0.00001 -0.00165 -0.00149 -0.00025 -0.00009 -0.00016 -0.00001 -0.00059 -0.00043 0.00071 0.00003 0.00119 0.00052 -0.00021 -0.00005 -0.00029 -0.00013 -0.00005 0.00003 -0.00021 -0.00012 -0.00083 -0.00015 -0.00098 -0.00030 0.00028 0.00019 0.00012 0.00003 3.10186 3.09348 3.63082 3.61488 2.80998 2.81003 2.81366 2.80163 2.78441 2.65674 2.91621 2.08794 2.12328 2.91374 2.12332 2.09080 2.91313 2.11784 2.09491 2.92010 2.09345 2.09226 2.92015 2.09210 2.09278 2.09726 2.09091 2.91857 2.09013 2.08997 2.09847 2.09059 2.97885 2.08880 2.09485 2.69476 2.70309 2.86513 2.08662 2.08707 2.65623 2.67325 2.68470 2.65214 2.65929 2.06969 2.66631 2.07068 2.67025 2.07199 2.67014 2.06996 2.67728 2.07127 2.06771 2.67142 2.07035 2.06881 2.07549 1.81999 1.82108 1.89590 1.89692 1.95397 1.93485 1.96274 1.94366 2.05408 2.09775 2.10027 1.94309 1.90035 1.92936 1.91695 1.90490 1.86768 1.94320 1.93701 1.88906 1.90087 1.92098 1.87140 1.98533 1.94299 1.87098 1.90141 1.89802 1.86030 1.93492 1.89968 1.90713 1.91005 1.93244 1.87847 1.93130 1.90986 1.89772 1.93275 1.91127 1.87989 1.91791 1.90820 1.93008 1.90876 1.93093 1.86713 1.95462 1.91022 1.93111 1.90183 1.91686 1.84582 1.96444 1.96570 1.86475 1.91420 1.89619 1.85332 2.03379 1.88880 1.87878 1.90803 1.89068 1.85578 2.14393 2.12033 2.01880 1.94417 1.91558 1.88803 1.89856 1.92618 1.89063 2.12075 1.97834 2.15685 2.14732 2.11453 2.01935 2.10963 1.99977 2.17019 2.11832 2.07097 2.09276 2.07862 2.07496 2.12716 2.12301 2.06747 2.09270 2.06619 2.08141 2.13531 2.11138 2.08115 2.09047 2.07825 2.09578 2.10840 2.10184 2.08833 2.09301 2.08571 2.09273 2.10470 -2.88251 0.01878 -0.65273 2.24855 1.44211 -1.93980 2.96507 -0.08924 0.73402 -2.32029 -1.36022 1.86866 -1.02437 -3.14027 1.09597 3.07012 0.95422 -1.09272 1.03030 -1.09027 -3.13934 -3.05351 1.10910 -0.93997 -1.23560 0.92057 2.94880 2.86370 -1.26332 0.76491 2.38277 -1.72546 0.30287 -1.02318 1.15178 -3.10308 -1.50059 2.62506 0.62598 1.90576 -0.25178 -2.25085 2.48092 -0.67767 -0.93206 2.19253 0.98553 -1.11624 3.12007 3.09171 0.98995 -1.05694 -1.14899 3.03243 0.98555 -0.99475 -3.12914 1.10504 1.14673 -0.98766 -3.03667 -3.08952 1.05928 -0.98973 -1.02562 -3.13665 1.11926 3.07894 0.96792 -1.05936 1.05785 -1.05317 -3.08045 -0.93905 1.15601 -3.07575 1.15655 -3.03158 -0.98016 -3.05878 -0.96372 1.08771 0.94260 -1.15213 3.07880 3.06355 0.96883 -1.08344 -1.14908 3.03938 0.98712 -3.07676 1.00344 -1.01528 -0.96089 3.11931 1.10059 1.05349 -1.14949 3.11497 -1.96462 2.21484 0.15530 0.18297 -1.92074 2.30290 2.19826 0.09454 -1.96501 -0.36976 3.03722 2.78792 -0.08829 -3.05156 0.03896 0.07418 -3.11848 1.13953 -1.93149 -3.02996 0.18221 -0.95803 2.25414 -2.86477 0.20312 0.03080 3.09868 0.14921 -3.08854 -3.05940 -0.01397 3.08387 -0.06056 0.00793 -3.13650 3.06541 -0.05141 0.01457 -3.10225 -0.00504 3.11634 -3.09493 0.02644 0.04361 -3.13943 -3.02198 0.07816 -0.00313 3.13399 3.14134 -0.00473 -0.00861 -3.14000 3.10741 -0.02398 -0.05630 3.12706 3.10562 0.00579 0.00332 3.13464 -3.13378 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.166155 0.028218 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.079592e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 2 3 17 19 6 7 8 13 14 15 9 28 29 10 30 31 12 32 33 11 34 35 11 36 37 38 39 13 40 41 42 43 16 44 45 17 20 18 46 47 21 19 22 23 24 48 25 49 26 50 27 51 25 52 53 27 54 55 1.6414 1.6369 1.9208 1.9127 1.4868 1.4871 1.4888 1.4827 1.4735 1.4062 1.5433 1.1049 1.1236 1.5417 1.1236 1.1064 1.5416 1.1209 1.1086 1.5453 1.1078 1.1072 1.5453 1.1071 1.1074 1.1098 1.1065 1.5444 1.106 1.106 1.1105 1.1063 1.5763 1.1054 1.1086 1.4259 1.4303 1.5163 1.1042 1.1044 1.4056 1.4146 1.4208 1.4035 1.4073 1.0953 1.411 1.0958 1.413 1.0964 1.4129 1.0954 1.4167 1.0961 1.0942 1.4137 1.0956 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 2 3 3 17 6 6 7 13 13 14 4 4 4 9 9 28 4 4 4 10 10 30 4 4 4 12 12 32 6 6 6 11 11 34 7 7 7 11 11 36 9 9 9 10 10 38 8 8 8 13 13 40 5 5 5 12 12 42 5 5 5 16 16 44 5 5 17 14 14 14 18 18 46 1 1 15 16 16 19 1 1 18 15 15 24 17 17 25 18 18 26 19 19 27 20 20 25 21 21 24 22 22 27 23 23 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 17 19 17 19 19 7 8 8 14 15 15 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 16 44 45 44 45 45 17 20 20 18 46 47 46 47 47 15 21 21 19 22 22 18 23 23 24 48 48 25 49 49 26 50 50 27 51 51 25 52 52 24 53 53 27 54 54 26 55 55 118.9056 104.2806 104.3578 108.6959 108.7373 111.8027 110.8694 112.5456 111.296 117.6968 120.1655 120.3422 111.3044 108.8825 110.6015 109.7945 109.1502 107.0105 111.3569 110.9406 108.2264 108.9162 110.0903 107.2237 113.8188 111.3365 107.149 108.8715 108.771 106.6059 110.8663 108.8252 109.2849 109.3978 110.7333 107.6562 110.6547 109.4149 108.7424 110.7406 109.5107 107.7064 109.8624 109.3477 110.5878 109.3753 110.6375 106.9724 112.0716 109.3986 110.6535 108.9373 109.8352 105.7323 112.5249 112.616 106.8655 109.7321 108.6442 106.1438 116.5263 108.2466 107.6345 109.326 108.3083 106.3305 122.8383 121.4812 115.6744 111.4504 109.7223 108.1643 108.7511 110.3797 108.3204 121.4992 113.3952 123.5819 123.0825 121.1169 115.6887 120.89 114.5647 124.3451 121.3788 118.6386 119.917 119.0886 118.8942 121.8787 121.6492 118.4513 119.8993 118.3894 119.2505 122.3444 120.9598 119.2514 119.7786 119.0862 120.0772 120.7947 120.4249 119.6535 119.9211 119.4974 119.9057 120.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2 2 3 3 19 19 2 2 3 3 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 5 5 5 44 44 44 45 45 45 5 5 20 20 5 5 17 17 14 14 46 46 47 47 1 1 15 15 16 16 22 22 16 16 19 19 1 1 18 18 15 15 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 22 22 54 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 17 17 17 17 17 17 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 15 21 15 21 15 21 18 23 18 23 18 23 9 28 29 9 28 29 10 30 31 10 30 31 12 32 33 12 32 33 12 42 43 12 42 43 16 44 45 16 44 45 17 20 17 20 11 34 35 11 34 35 11 34 35 11 36 37 11 36 37 11 36 37 13 40 41 13 40 41 13 40 41 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 5 42 43 5 42 43 5 42 43 18 46 47 18 46 47 18 46 47 1 21 1 21 24 48 24 48 19 22 19 22 19 22 25 49 25 49 1 23 1 23 26 50 26 50 27 51 27 51 25 52 25 52 24 53 24 53 27 54 27 54 26 55 26 55 21 53 21 53 23 55 23 -165.1825 1.2129 -37.3974 128.998 82.6437 -110.961 169.8867 -5.1884 42.0289 -133.0462 -77.9879 106.937 -58.679 -179.8467 62.8383 175.932 54.7643 -62.5507 58.9994 -62.4901 -179.8645 -174.9128 63.5978 -53.7766 -69.4864 54.0189 170.2266 165.3571 -71.1376 45.0701 136.8171 -98.5218 17.6487 -58.386 66.2751 -177.5544 -86.1209 150.2355 35.687 109.1103 -14.5334 -129.0818 141.6954 -39.246 -53.9122 125.1464 56.5174 -63.8457 178.8456 177.1503 56.7872 -60.5215 -65.8415 173.7953 56.4867 -56.9702 -179.2559 63.3491 65.6905 -56.5953 -173.9903 -177.0108 60.7034 -56.6916 -57.7941 -178.7284 65.1718 177.3714 56.4371 -59.6628 61.5759 -59.3584 -175.4583 -53.8672 66.179 -176.2798 66.155 -173.7988 -56.2576 -175.3481 -55.3019 62.2393 54.0239 -66.0055 176.407 175.531 55.5016 -62.0859 -65.8356 174.135 56.5475 -176.0173 57.752 -57.8916 -54.8169 178.9525 63.3089 60.5556 -65.675 178.6813 -112.1872 127.2983 9.3257 10.8989 -109.6156 132.4118 126.3598 5.8453 -112.1273 -20.8916 174.127 159.9992 -4.9822 -174.9406 2.1102 4.1817 -178.7675 65.4458 -110.541 -173.4711 10.5421 -54.7709 129.2423 -164.3283 11.4753 1.7414 177.545 8.4208 -177.0056 -175.3915 -0.8179 176.7271 -3.4397 0.4582 -179.7087 175.7297 -2.8598 0.849 -177.7406 -0.2794 178.5535 -177.293 1.5399 2.4584 -179.8781 -173.2148 4.4487 -0.167 179.5673 180.0022 -0.2636 -0.49 -179.9105 178.0535 -1.3671 -3.178 179.1758 177.9953 0.349 0.1744 179.5909 -179.5592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 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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 54 H 1S 2S 55 H 1S 2S 1 -0.7607 0.1901 5.4470 5.5031 -149.5688 -156.3479 -179.4660 3.6341 13.6825 0.5003 12.2254 5.4463 -17.6718 3.6341 13.6825 0.5003 105.9509 -24.6055 64.9593 10.3276 9.5580 41.5541 -27.4861 13.1488 29.9155 21.1362 -12403.2678 -2300.5927 -1376.0587 32.2532 285.1592 19.1919 -25.9654 125.9256 -33.4392 -2625.2052 -2516.1005 -644.8934 47.9972 52.7986 83.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:11,26,24,27,25,9,10,12,22,20,23,21,16,6,7,8,13,14,18,15,19,17,4,5,2,3,1/E:(6,7)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:55SO1O1NNCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s4;s4;s6;s7;s9s10;s8;s5s12;s5;s5;s14;s1s15;s16;s1s18;s15;s17;s18;s19;s20;s21s24;s22;s23s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3485925 0.0884616 0.0783548 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= 315 315 315 315 315 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 123906 LenC2= 20322 LenP2D= 61061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.27D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1510.55860461102 -1510.80231466744 -0.243710056424 -1511.04937712709 -0.247062459648 -1509.36652419697 1.682852930124 -1511.15778462910 -1.791260432132 -1511.27071971850 -0.112935089397 -1511.31249054443 -0.041770825938 -1511.31460242830 -0.002111883860 -1511.31512048698 -0.000518058681 -1511.31516203318 -0.000041546200 -1511.31521617110 -0.000054137928 -1511.31522531567 -0.000009144570 -1511.31522169136 0.000003624311 -1511.31522721596 -0.000005524596 -1511.31522739909 -0.000000183129 -1511.31522740670 -0.000000007612 -1511.31522740694 -0.000000000240 -1511.31522740696 -0.000000000024 -1511.31522740699 -0.000000000024 -1511.31522741 19 1.507264800145e+03 -9.078630036388e+03 3.289165853114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99282169e-01 7.47945061e-02 2.14300206e+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 16 8 8 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 1 1 1 1 0.010482558 -0.007683276 0.123187464 0.079246227 -0.121317799 -0.115792985 -0.100420307 0.139899964 -0.074006893 0.000929442 0.001853375 0.004963561 0.006319696 0.007586678 0.012869342 -0.004165431 -0.006321658 0.015966457 -0.003588638 0.002321808 0.012941926 0.011956459 -0.000092974 0.007972569 -0.002956051 -0.002110429 0.000073796 -0.003248787 0.002201794 0.000511780 -0.003026697 -0.001634865 0.002083868 -0.000449984 0.010271819 -0.010571799 -0.003063839 -0.001934283 -0.005209247 -0.008552007 0.004367760 -0.008736012 -0.005261507 -0.009327645 0.002690315 0.014795940 0.015461851 0.002958983 -0.011522633 -0.024982517 0.023902151 -0.005383753 0.013594572 0.004066898 0.033507310 0.007812593 0.024734061 -0.009864885 -0.005514510 0.004329890 0.007908272 -0.002000294 -0.003289819 0.001690241 0.002526561 0.003053770 -0.000879373 -0.008316762 -0.004989558 -0.009730609 0.001677295 0.006626606 0.003733762 -0.013779153 -0.002905527 0.004950363 0.007700110 0.008537733 0.010387420 -0.007627915 -0.003743071 0.009254050 0.002331874 -0.002212022 -0.004252279 -0.004475284 -0.014070419 -0.005852047 -0.003088607 -0.014034487 0.004467051 0.006155578 -0.001210956 -0.003300893 -0.003138798 -0.014231292 -0.002329300 0.007074170 0.001620098 0.003536745 0.002427266 0.005311018 0.000928085 -0.007759797 -0.001365989 -0.006216871 0.004585412 -0.001954335 0.003464448 0.002415377 0.005109532 -0.003442105 -0.002532436 -0.006950400 -0.005610285 -0.002529112 0.004552686 0.006656353 0.000815206 -0.002001082 0.000099872 -0.006446744 0.002389225 -0.012076750 -0.001989186 0.005039169 0.002859084 0.005332795 0.001139590 0.003672725 -0.004659615 0.001094679 -0.004863608 0.004018364 0.003279506 0.006313255 0.003823156 0.004154585 -0.008023720 -0.005779518 -0.004286218 -0.003028488 0.005983300 0.001410810 0.005602912 0.002509324 -0.006479733 -0.004146832 0.004627169 0.001509421 -0.005138497 -0.004160659 -0.006302768 -0.003935178 -0.003548574 0.004507652 0.001417730 -0.006068226 -0.000590555 0.004956707 0.002689550 0.003606339 0.005194647 -0.003244086 -0.001260312 0.139899964 0.023815448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1511.40153962532 -1511.40187141801 -0.000331792691 -1511.40185676664 0.000014651373 -1511.40187474057 -0.000017973933 -1511.40241739274 -0.000542652170 -1511.40242780874 -0.000010415994 -1511.40242321846 0.000004590278 -1511.40242816075 -0.000004942285 -1511.40242842562 -0.000000264870 -1511.40242843338 -0.000000007763 -1511.40242843422 -0.000000000839 -1511.40242843453 -0.000000000313 -1511.40242843458 -0.000000000049 -1511.40242843447 0.000000000107 -1511.40242843 14 1.504607395760e+03 -8.885641195292e+03 3.194405008774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 -88.279781 -18.745563 -18.745253 -14.015996 -13.984815 -9.964077 -9.951110 -9.944800 -9.943707 -9.941426 -9.927086 -9.925504 -9.925010 -9.923357 -9.923114 -9.919620 -9.919239 -9.916092 -9.914899 -9.914021 -9.913657 -9.912485 -9.907567 -9.890726 -9.890587 -9.889541 -9.887355 -7.871254 -5.891042 -5.889210 -5.888527 -0.950992 -0.870169 -0.857487 -0.837291 -0.803325 -0.784697 -0.731166 -0.723055 -0.710785 -0.698316 -0.693464 -0.688714 -0.676218 -0.653562 -0.633195 -0.616392 -0.585313 -0.571698 -0.562407 -0.557844 -0.554009 -0.543101 -0.522168 -0.516809 -0.489225 -0.483812 -0.471894 -0.451952 -0.442269 -0.439102 -0.432580 -0.425623 -0.418161 -0.412144 -0.409526 -0.404124 -0.399111 -0.396867 -0.394122 -0.389432 -0.381900 -0.380341 -0.375003 -0.366415 -0.360208 -0.354761 -0.347832 -0.340597 -0.339733 -0.336371 -0.332368 -0.330071 -0.323225 -0.320871 -0.316548 -0.306712 -0.304786 -0.300190 -0.290971 -0.279688 -0.269457 -0.267170 -0.253593 -0.250575 -0.241891 -0.237311 -0.235146 -0.224200 -0.218629 -0.218078 -0.176282 -0.159954 -0.078196 -0.064003 -0.054005 -0.050662 -0.045141 -0.006391 0.015269 0.018417 0.065934 0.067121 0.078197 0.085238 0.089559 0.092174 0.096464 0.099681 0.102624 0.107756 0.108580 0.114660 0.116764 0.121907 0.123909 0.125770 0.129670 0.133878 0.134874 0.140901 0.144893 0.147988 0.149110 0.156465 0.158665 0.162347 0.171556 0.173358 0.178698 0.181331 0.186475 0.192748 0.195710 0.198242 0.202827 0.206191 0.206999 0.210727 0.216140 0.221303 0.223589 0.226494 0.231173 0.232369 0.238020 0.244357 0.250013 0.254050 0.258641 0.262918 0.267614 0.274277 0.280214 0.285373 0.288417 0.292351 0.298657 0.300744 0.306681 0.315552 0.317561 0.326285 0.327681 0.332155 0.339062 0.341602 0.345897 0.349562 0.351206 0.354653 0.358400 0.360521 0.364793 0.366898 0.371000 0.375675 0.377851 0.382249 0.385226 0.387699 0.395557 0.399129 0.403722 0.407617 0.412414 0.419759 0.430519 0.437115 0.438990 0.443647 0.445078 0.452989 0.456053 0.458701 0.470716 0.471935 0.474826 0.483938 0.484956 0.496810 0.503862 0.507656 0.518593 0.525854 0.527515 0.543528 0.545569 0.559083 0.561780 0.570583 0.590586 0.600427 0.604230 0.607699 0.614933 0.618584 0.628406 0.645355 0.658548 0.670294 0.683653 0.686939 0.696092 0.716608 0.729413 0.743120 0.764934 0.778874 0.803333 0.814793 0.826070 0.830386 0.840558 0.847697 0.859026 0.869683 0.884499 0.893809 0.897689 0.911704 0.920971 0.929487 0.938308 0.948809 0.954081 0.958587 0.972448 0.981338 0.988757 0.998002 1.001394 1.012143 1.022923 1.030784 1.040385 1.053350 1.059149 1.077302 1.080586 1.090397 1.099508 1.107785 1.123935 1.130123 1.135259 1.147365 1.156941 1.161519 1.169574 1.172350 1.174324 1.182168 1.197008 1.204449 1.220376 1.235689 1.254470 1.283012 1.284851 1.303346 1.313897 1.335024 1.396530 1.419929 1.439093 1.453728 1.461341 1.470372 1.490852 1.580048 1.615911 1.630425 5.106761 5.179373 5.222310 7.481608 22.286146 22.306531 22.483177 22.518479 22.538504 22.552611 22.558298 22.572405 22.583712 22.591266 22.598648 22.630938 22.650753 22.655636 22.666939 22.671583 22.673703 22.676467 22.688839 22.698304 22.772139 22.777010 31.554833 31.590152 41.444826 41.487853 191.737643 121.098110 29.118742 29.119320 22.046636 22.049265 15.956042 15.952511 15.953081 15.958662 15.955103 15.958547 15.954131 15.955814 15.954879 15.955924 15.954326 15.955747 15.958310 15.954242 15.958358 15.958194 15.955848 15.955651 15.958285 15.958041 15.957671 15.956478 18.406901 17.469114 17.475010 17.476122 2.567507 1.811411 2.812692 1.686344 1.518368 1.560365 1.477636 1.407892 1.879912 1.582667 1.618162 1.597492 1.435153 1.604479 2.274917 1.530690 1.582444 1.463026 1.527234 1.416701 1.499333 1.543300 1.541749 1.448364 1.196258 1.285311 1.239935 1.274883 1.335818 1.149034 1.315385 1.513062 1.238700 1.342785 1.643042 1.324087 1.201673 1.197802 1.219561 1.171922 1.498685 1.146999 2.080041 1.167982 1.219530 1.154767 1.322627 1.211632 1.329862 1.298423 1.223517 1.298638 1.243717 1.387764 1.369210 1.273973 1.401609 1.129313 1.140437 1.126343 1.372494 1.400436 1.262058 1.234820 1.259112 1.441583 1.967048 2.190849 2.291305 2.158294 1.677104 1.691364 2.135659 1.899782 1.538693 2.015900 1.678254 2.735818 2.574476 2.536436 1.231122 1.356293 1.480483 1.420584 1.311135 1.465025 1.412857 1.239619 1.075751 1.273089 1.343918 1.424095 1.156214 1.307813 1.154975 1.137940 1.221763 1.314811 1.252713 1.289343 1.269753 1.330347 1.276973 1.393138 1.222492 1.376092 1.186249 1.367557 1.377910 1.445885 1.375452 1.120920 1.294420 1.438947 1.372385 1.340442 1.345219 1.187339 1.268608 1.218240 1.322876 1.274492 1.430604 1.286971 1.264725 1.483453 1.346671 1.396220 1.507898 1.339421 1.526833 1.292303 1.512677 1.469083 1.354573 1.775840 1.500179 1.511317 1.489139 1.784263 1.767421 1.851501 1.686624 1.841764 1.497870 1.860140 1.757637 1.492486 1.893795 1.900579 1.719911 1.992860 1.819678 1.849559 1.698204 1.946296 1.580439 1.980092 1.776149 1.688449 1.871531 1.951492 2.041603 1.998703 1.886849 1.948748 2.423700 1.901251 2.134426 2.312331 2.155780 2.160957 2.087674 2.154376 2.010688 2.302161 2.021377 1.920319 2.266823 2.165421 2.126929 2.218261 1.877023 1.933933 2.075736 1.986058 2.135767 1.805170 2.182877 2.030114 2.312137 2.775700 2.192626 3.094784 2.845050 1.920507 2.089502 1.982967 2.132585 2.203640 1.936027 2.663582 2.314137 2.510848 2.664207 2.520413 2.478351 2.422526 2.638041 2.547385 2.464272 2.545354 2.640615 2.776544 2.704110 2.765468 2.754421 2.832352 2.770282 2.742622 2.759932 2.889677 2.991060 2.865756 2.789682 2.996335 3.007692 2.775066 2.963445 2.937183 2.965213 2.921817 2.957450 3.036619 2.977383 2.948042 3.071953 2.992052 2.746287 3.021394 2.918077 2.630914 2.688148 2.671577 2.655585 2.688084 2.848906 2.680729 2.699617 2.744407 2.803081 2.805829 2.751693 2.808339 3.015514 2.760880 2.735176 2.931212 2.872565 2.787808 2.913955 2.835699 2.740400 3.273019 2.957245 3.372832 2.958348 3.857584 3.128240 4.033574 4.651172 4.163076 13.873551 13.806071 13.873163 29.804815 57.408822 57.407040 57.409452 57.409905 57.408978 57.410167 57.406161 57.403425 57.404882 57.412058 57.397907 57.401020 57.397488 57.394309 57.395890 57.390524 57.383725 57.378350 57.391634 57.386368 57.384921 57.384220 80.073026 80.070653 105.855673 105.849890 495.496258 1.504607395760D+03 PT21785.700S 2017-05-18T08:55:33.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|54 H 1S|2S|55 H 1S|2S 0.74088 1.22759 0.97499 1.00597 1.13552 0.47777 1.80014 1.80027 1.79973 0.20789 0.20742 0.20840 0.75558 0.75762 0.74296 0.41592 0.30438 0.42549 1.13250 0.85909 0.95272 1.02432 1.19446 1.12450 1.10211 0.42638 0.38089 0.38106 1.13250 0.85911 0.95041 1.03719 1.15775 1.08027 1.18303 0.38281 0.34177 0.42533 1.15938 0.83084 0.83148 0.76109 0.93780 0.92086 1.16710 0.07660 0.03622 0.33111 1.15902 0.83111 0.79802 0.76474 0.98883 0.94397 1.19185 0.13274 0.01252 0.35544 1.17426 0.81416 0.72999 0.62501 0.93799 0.80433 0.91827 0.15657 0.04849 0.17222 1.17429 0.81418 0.73327 0.60753 0.82178 0.91571 0.91557 0.05313 0.17466 0.15737 1.17429 0.81412 0.73202 0.61615 0.85389 0.92189 0.87689 0.05224 0.18632 0.15957 1.17424 0.81420 0.72415 0.61082 0.87170 0.91043 0.89839 0.07500 0.17234 0.16947 1.17425 0.81421 0.72457 0.60922 0.90294 0.87701 0.90105 0.13779 0.09744 0.16679 1.17425 0.81426 0.72539 0.59512 0.88611 0.87107 0.92249 0.13049 0.07689 0.21372 1.17422 0.81411 0.72295 0.63984 0.88671 0.92483 0.87841 0.09172 0.22550 0.11694 1.17429 0.81416 0.73440 0.63729 0.81037 0.91895 0.92129 0.05798 0.18698 0.14726 1.17430 0.81413 0.73400 0.64037 0.87664 0.90565 0.86502 0.13208 0.18083 0.13727 1.17434 0.81381 0.76350 0.32420 0.87497 0.87014 0.84676 -0.02122 -0.11907 0.00728 1.17419 0.81407 0.72145 0.68483 0.87748 0.88992 0.94016 0.09150 0.16360 0.21618 1.17427 0.81367 0.73810 0.57260 0.87957 0.92023 0.85157 0.19016 0.07911 0.07404 1.17440 0.81383 0.75981 0.37047 0.92066 0.84809 0.81544 -0.08785 -0.11059 -0.02596 1.17425 0.81370 0.73742 0.58437 0.88857 0.89739 0.86796 0.04756 0.17809 0.10759 1.17434 0.81395 0.75350 0.52185 0.87821 0.92706 0.83035 0.20524 0.01988 0.20544 1.17436 0.81398 0.75528 0.54063 0.87290 0.91628 0.83775 0.16420 -0.01189 0.16633 1.17437 0.81400 0.75536 0.53541 0.91119 0.87809 0.83748 0.05459 0.23819 0.22234 1.17436 0.81399 0.75581 0.53325 0.90228 0.88765 0.83656 -0.06109 0.20362 0.18651 1.17439 0.81406 0.75780 0.52988 0.85896 0.93295 0.82987 0.13550 0.03569 0.16988 1.17435 0.81411 0.75371 0.52890 0.85450 0.94737 0.83343 0.07316 0.14568 0.11481 1.17440 0.81408 0.75949 0.51259 0.93189 0.86172 0.82861 0.09879 0.07740 0.16778 1.17436 0.81411 0.75499 0.52150 0.93314 0.86978 0.83042 0.12783 0.08665 0.11888 0.52460 0.23950 0.51999 0.29287 0.52016 0.30517 0.52125 0.26390 0.52124 0.27584 0.52084 0.26960 0.51704 0.28079 0.51897 0.28641 0.51898 0.28617 0.51683 0.27677 0.51860 0.28514 0.52065 0.26418 0.51239 0.22070 0.52061 0.24545 0.52169 0.24566 0.51945 0.27544 0.51727 0.24192 0.52016 0.24779 0.51891 0.27291 0.50706 0.19931 0.51808 0.22853 0.51264 0.20140 0.51959 0.23331 0.51230 0.20019 0.52000 0.24125 0.51914 0.23830 0.51988 0.24080 0.51915 0.23771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O 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 H H H H 1.011479 -0.578022 -0.550168 -0.052482 -0.178237 -0.381291 -0.367499 -0.387394 -0.420748 -0.405268 -0.409782 -0.475241 -0.402980 -0.460292 0.465284 -0.573378 -0.293314 0.521713 -0.296910 -0.329819 -0.229808 -0.421021 -0.232939 -0.238985 -0.240027 -0.226738 -0.231662 0.235901 0.187144 0.174677 0.214857 0.202922 0.209564 0.202173 0.194621 0.194852 0.206398 0.196260 0.215171 0.266906 0.233946 0.232650 0.205112 0.240804 0.232047 0.208181 0.293631 0.253395 0.285958 0.247095 0.287504 0.238751 0.242551 0.239320 0.243136 0.00000 -9.96408 -9.95111 -9.94480 -9.94371 -9.94143 -9.92709 -9.92550 -9.92501 -9.92336 -9.92311 -9.91962 -9.91924 -9.91609 -9.91490 -9.91402 -9.91366 -9.91249 -9.90757 -9.89073 -9.89059 -9.88954 -9.88736 -7.87125 -5.89104 -5.88921 -5.88853 -0.95099 -0.87017 -0.85749 -0.83729 -0.80332 -0.78470 -0.73117 -0.72306 -0.71078 -0.69832 -0.69346 -0.68871 -0.67622 -0.65356 -0.63319 -0.61639 -0.58531 -0.57170 -0.56241 -0.55784 -0.55401 -0.54310 -0.52217 -0.51681 -0.48922 -0.48381 -0.47189 -0.45195 -0.44227 -0.43910 -0.43258 -0.42562 -0.41816 -0.41214 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0.36690 0.37100 0.37567 0.37785 0.38225 0.38523 0.38770 0.39556 0.39913 0.40372 0.40762 0.41241 0.41976 0.43052 0.43711 0.43899 0.44365 0.44508 0.45299 0.45605 0.45870 0.47072 0.47194 0.47483 0.48394 0.48496 0.49681 0.50386 0.50766 0.51859 0.52585 0.52752 0.54353 0.54557 0.55908 0.56178 0.57058 0.59059 0.60043 0.60423 0.60770 0.61493 0.61858 0.62841 0.64535 0.65855 0.67029 0.68365 0.68694 0.69609 0.71661 0.72941 0.74312 0.76493 0.77887 0.80333 0.81479 0.82607 0.83039 0.84056 0.84770 0.85903 0.86968 0.88450 0.89381 0.89769 0.91170 0.92097 0.92949 0.93831 0.94881 0.95408 0.95859 0.97245 0.98134 0.98876 0.99800 1.00139 1.01214 1.02292 1.03078 1.04039 1.05335 1.05915 1.07730 1.08059 1.09040 1.09951 1.10778 1.12394 1.13012 1.13526 1.14736 1.15694 1.16152 1.16957 1.17235 1.17432 1.18217 1.19701 1.20445 1.22038 1.23569 1.25447 1.28301 1.28485 1.30335 1.31390 1.33502 1.39653 1.41993 1.43909 1.45373 1.46134 1.47037 1.49085 1.58005 1.61591 1.63042 5.10676 5.17937 5.22231 7.48161 22.28615 22.30653 22.48318 22.51848 22.53850 22.55261 22.55830 22.57240 22.58371 22.59127 22.59865 22.63094 22.65075 22.65564 22.66694 22.67158 22.67370 22.67647 22.68884 22.69830 22.77214 22.77701 31.55483 31.59015 41.44483 41.48785 191.73764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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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 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|54 H 1S|2S|55 H 1S|2S 0.74102 1.22739 0.97789 1.00498 1.12034 0.67285 1.79715 1.79701 1.79706 0.20891 0.20870 0.20940 0.70375 0.70423 0.69686 0.42796 0.39632 0.47382 1.13283 0.85892 0.97666 1.01239 1.08859 1.03756 1.14368 0.42909 0.40173 0.47070 1.13285 0.85895 0.97526 1.02289 1.10308 1.07701 1.08381 0.43064 0.42191 0.42676 1.15943 0.83084 0.83044 0.77454 0.94321 0.89845 1.15993 0.11100 0.03325 0.34586 1.15906 0.83117 0.79973 0.74993 0.96570 0.94157 1.19104 0.11980 0.04050 0.38539 1.17434 0.81419 0.73014 0.63438 0.91336 0.81038 0.90327 0.14484 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0.51504 0.27337 0.50066 0.20752 0.51453 0.23684 0.50408 0.20124 0.51511 0.24388 0.50374 0.19443 0.51538 0.25498 0.51447 0.24678 0.51498 0.25174 0.51423 0.24449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O 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 H H H H 0.834362 -0.552145 -0.533168 -0.086962 -0.183901 -0.363301 -0.357901 -0.346945 -0.398492 -0.391337 -0.398793 -0.448709 -0.370579 -0.459054 0.446246 -0.557551 -0.233229 0.484587 -0.244528 -0.334231 -0.220037 -0.404526 -0.228082 -0.222867 -0.261696 -0.216410 -0.240658 0.217003 0.175526 0.167950 0.209559 0.198238 0.197231 0.198103 0.193582 0.192685 0.201098 0.191334 0.213476 0.256989 0.227607 0.235608 0.200748 0.247313 0.233342 0.211584 0.291820 0.248632 0.294685 0.241004 0.301834 0.229639 0.238753 0.233287 0.241276 0.00000 -8.19412681e-01 7.28898621e-01 2.10763136e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0827 1.8527 5.3571 6.0389 -149.4455 -156.1743 -183.3131 8.6167 15.6648 0.0504 13.5321 6.8033 -20.3355 8.6167 15.6648 0.0504 53.8678 2.1014 45.4253 -2.7881 45.0740 52.3907 -45.1538 25.6123 30.7891 14.9824 -13330.0657 -2836.2270 -1220.5660 220.1357 381.5706 89.4557 -77.3549 188.0283 -91.1529 -2873.6949 -2739.0708 -747.3645 12.3295 106.3441 83.2861 0 -1511.4024284 3.559E-9 4.879E-6 10.0608025,5.0581186,-15.1189211,6.4063035,11.6464151,0.0374595 C01 [X(C22H28N2O2S1)] -0.8194127 0.7288986 2.1076314 @ 0.000003081 -0.000000694 -0.000004909 -0.000002502 -0.000005604 -0.000001969 -0.000000818 -0.000004869 0.000001412 -0.000002692 0.000004023 0.000002114 0.000002701 -0.000006084 -0.000015580 0.000002275 -0.000002762 -0.000002302 0.000016593 -0.000003448 -0.000004392 0.000000507 -0.000001504 -0.000002822 -0.000003600 0.000011732 0.000000588 -0.000002723 0.000012154 0.000004810 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-0.000001016 0.000004984 0.000008007 0.000005655 0.000001808 0.000009018 0.000002217 -0.000005629 -0.000000179 -0.000002669 -0.000000099 0.000002366 0.000005674 0.000002547 0.000005528 -0.000002017 0.000004129 0.000000212 -0.000004145 0.000000690 0.000000793 -0.000002088 0.000003357 -0.000001187 -0.000002244 0.000003068 -0.000004317 -0.000002395 0.000001156 0.000000430 -0.000001626 -0.000001290 -0.000000314 0.000001186 -0.000005231 -0.000003756 0.000002530 0.000004971 -0.000004602 -0.000003116 -0.000001213 -0.000006370 0.000000834 -0.000003743 0.000001610 0.000002654 -0.000005626 -0.000000644 0.000003413 0.000002273 -0.000007348 -0.000004245 -0.000000266 -0.000007944 -0.000002068 356.31259999999975 AuxInfo=1/0/N:11,26,24,27,25,9,10,12,22,20,23,21,16,6,7,8,13,14,18,15,19,17,4,5,2,3,1/E:(6,7)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:55SO1O1NNCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s4;s4;s6;s7;s9s10;s8;s5s12;s5;s5;s14;s1s15;s16;s1s18;s15;s17;s18;s19;s20;s21s24;s22;s23s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000052746 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.31259999999975 0 1 AuxInfo=1/0/N:11,26,24,27,25,9,10,12,22,20,23,21,16,6,7,8,13,14,18,15,19,17,4,5,2,3,1/E:(6,7)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:55SO1O1NNCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s4;s4;s6;s7;s9s10;s8;s5s12;s5;s5;s14;s1s15;s16;s1s18;s15;s17;s18;s19;s20;s21s24;s22;s23s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21640.inp" -scrdir="/scratch/" chk=000052746-Freq.chk nprocshared=4 mem=3GB #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 000052746 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000073 0.074990 0.023255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.654003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2675.2263570618 334 772 334 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H28N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:11,26,24,27,25,9,10,12,22,20,23,21,16,6,7,8,13,14,18,15,19,17,4,5,2,3,1/E:(6,7)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:55SO1O1NNCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s4;s4;s6;s7;s9s10;s8;s5s12;s5;s5;s14;s1s15;s16;s1s18;s15;s17;s18;s19;s20;s21s24;s22;s23s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3485925 0.0884616 0.0783548 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= 123906 LenC2= 20322 LenP2D= 61061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.27D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 314 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1510.62638377083 -1510.74213794855 -0.115754177720 -1510.77191082267 -0.029772874111 -1510.37893920825 0.392971614419 -1511.10520746027 -0.726268252020 -1511.24117151305 -0.135964052780 -1511.25802236575 -0.016850852706 -1511.33936999915 -0.081347633395 -1511.39941236801 -0.060042368859 -1511.40148937380 -0.002077005793 -1511.40213058596 -0.000641212164 -1511.40218446767 -0.000053881710 -1511.40218878652 -0.000004318851 -1511.40243872461 -0.000249938090 -1511.40245060167 -0.000011877052 -1511.40244575211 0.000004849560 -1511.40245158633 -0.000005834220 -1511.40245177031 -0.000000183982 -1511.40245177497 -0.000000004658 -1511.40245177583 -0.000000000869 -1511.40245177605 -0.000000000216 -1511.40245177610 -0.000000000051 -1511.40245177612 -0.000000000016 -1511.40245178 23 1.504607248441e+03 -8.885640822307e+03 3.194404765028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 402653184 MDV= 402423823 LenX= 402423823 LenY= 402311826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652296 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= 700000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 6.33D+02 9.31D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.98D+02 2.21D+00. 165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 5.65D-01 6.59D-02. 165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 2.05D-04 1.08D-03. 94 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 5.86D-08 2.18D-05. 7 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 6.35D-12 3.56D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.72D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 764 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.476 -14.277 300.841 8.756 6.143 190.016 596.032 34.800 619.079 20.248 20.808 372.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13935.500S 2017-05-18T09:54:00.000+02:00 -88.27979 -18.74556 -18.74528 -14.01601 -13.98482 -9.96409 -9.95112 -9.94480 -9.94370 -9.94142 -9.92707 -9.92551 -9.92501 -9.92336 -9.92311 -9.91963 -9.91925 -9.91608 -9.91491 -9.91402 -9.91366 -9.91249 -9.90755 -9.89073 -9.89059 -9.88953 -9.88734 -7.87126 -5.89105 -5.88922 -5.88854 -0.95100 -0.87017 -0.85749 -0.83729 -0.80332 -0.78470 -0.73116 -0.72305 -0.71079 -0.69832 -0.69346 -0.68871 -0.67621 -0.65356 -0.63320 -0.61639 -0.58531 -0.57170 -0.56241 -0.55784 -0.55401 -0.54310 -0.52217 -0.51681 -0.48922 -0.48381 -0.47189 -0.45195 -0.44227 -0.43910 -0.43258 -0.42563 -0.41816 -0.41214 -0.40953 -0.40412 -0.39911 -0.39687 -0.39412 -0.38943 -0.38191 -0.38034 -0.37501 -0.36641 -0.36021 -0.35476 -0.34783 -0.34059 -0.33973 -0.33637 -0.33237 -0.33007 -0.32323 -0.32087 -0.31654 -0.30671 -0.30478 -0.30019 -0.29097 -0.27969 -0.26946 -0.26717 -0.25360 -0.25058 -0.24190 -0.23731 -0.23515 -0.22421 -0.21864 -0.21809 -0.17629 -0.15995 -0.07820 -0.06401 -0.05401 -0.05066 -0.04514 -0.00640 0.01526 0.01841 0.06594 0.06713 0.07820 0.08524 0.08956 0.09218 0.09647 0.09968 0.10262 0.10776 0.10858 0.11466 0.11676 0.12190 0.12391 0.12577 0.12966 0.13388 0.13488 0.14090 0.14490 0.14799 0.14911 0.15647 0.15868 0.16235 0.17156 0.17336 0.17870 0.18133 0.18647 0.19277 0.19571 0.19824 0.20282 0.20619 0.20700 0.21073 0.21613 0.22130 0.22359 0.22650 0.23117 0.23236 0.23802 0.24436 0.25002 0.25405 0.25864 0.26292 0.26762 0.27427 0.28022 0.28537 0.28842 0.29234 0.29864 0.30075 0.30669 0.31554 0.31755 0.32627 0.32767 0.33214 0.33907 0.34159 0.34592 0.34956 0.35121 0.35464 0.35839 0.36050 0.36480 0.36690 0.37100 0.37566 0.37786 0.38224 0.38520 0.38769 0.39552 0.39912 0.40372 0.40760 0.41241 0.41978 0.43052 0.43711 0.43899 0.44364 0.44511 0.45300 0.45606 0.45872 0.47073 0.47195 0.47483 0.48396 0.48497 0.49682 0.50386 0.50766 0.51861 0.52586 0.52752 0.54352 0.54557 0.55912 0.56178 0.57061 0.59058 0.60043 0.60422 0.60770 0.61494 0.61858 0.62840 0.64533 0.65856 0.67030 0.68365 0.68694 0.69612 0.71660 0.72942 0.74312 0.76497 0.77886 0.80334 0.81480 0.82605 0.83037 0.84054 0.84771 0.85902 0.86968 0.88449 0.89381 0.89770 0.91170 0.92097 0.92948 0.93831 0.94880 0.95407 0.95859 0.97245 0.98133 0.98876 0.99800 1.00141 1.01214 1.02291 1.03079 1.04037 1.05336 1.05914 1.07730 1.08059 1.09040 1.09951 1.10779 1.12394 1.13012 1.13526 1.14736 1.15694 1.16153 1.16957 1.17233 1.17433 1.18217 1.19700 1.20445 1.22038 1.23569 1.25446 1.28299 1.28485 1.30334 1.31389 1.33502 1.39652 1.41992 1.43910 1.45372 1.46135 1.47038 1.49084 1.58005 1.61592 1.63042 5.10675 5.17936 5.22230 7.48159 22.28614 22.30652 22.48318 22.51848 22.53851 22.55261 22.55830 22.57240 22.58371 22.59127 22.59865 22.63094 22.65075 22.65563 22.66694 22.67158 22.67371 22.67646 22.68884 22.69831 22.77214 22.77700 31.55483 31.59014 41.44480 41.48785 191.73763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O 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 H H H H 0.834093 -0.552161 -0.533085 -0.086954 -0.183926 -0.363270 -0.357995 -0.346941 -0.398530 -0.391179 -0.398942 -0.448610 -0.370320 -0.458747 0.446016 -0.557586 -0.233071 0.484716 -0.244509 -0.334100 -0.220140 -0.404492 -0.228151 -0.222851 -0.261700 -0.216409 -0.240665 0.217018 0.175516 0.167927 0.209569 0.198238 0.197222 0.198099 0.193588 0.192666 0.201072 0.191372 0.213511 0.256956 0.227596 0.235543 0.200653 0.247209 0.233300 0.211573 0.291790 0.248618 0.294689 0.240997 0.301799 0.229656 0.238750 0.233298 0.241281 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C 0.834093 -0.552161 -0.533085 -0.086954 -0.183926 0.029264 0.019501 0.048519 -0.006842 0.002559 0.005941 0.035942 0.065876 0.021763 0.446016 -0.054222 -0.233071 0.484716 -0.244509 -0.085482 0.074548 -0.163495 0.073648 0.006805 -0.022950 0.016889 0.000616 0.00000 -8.77939481e-01 -9.00370116e-01 -2.01561799e+00 3.59475897e+02 -1.42769893e+01 3.00841435e+02 8.75602480e+00 6.14272271e+00 1.90015913e+02 -7.5103 -0.0006 0.0012 0.0015 3.7442 4.7052 17.3153 18.8153 26.9001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6793 18.0604 26.7970 39.6899 47.9209 63.1440 79.6844 114.1792 119.8852 125.8022 161.8754 172.7719 183.4594 214.6149 219.6134 225.2257 237.5164 249.4410 259.9061 273.6203 276.9893 297.5182 314.8121 321.1024 350.0887 368.7774 385.0645 389.2891 406.3162 424.5877 432.1808 448.1228 469.7316 482.5491 496.8847 523.1521 528.8386 538.2734 552.8324 559.0476 584.0431 629.9469 646.8735 720.6576 727.2472 735.0036 736.4898 765.2952 768.3098 775.0589 782.3909 785.9600 804.6356 849.1760 851.1240 862.6286 865.2720 884.5788 895.2903 905.2788 912.9184 945.3250 948.1902 956.5667 959.5690 965.1101 978.9364 980.4756 984.7566 994.6825 999.4870 1012.5605 1019.5733 1037.4265 1040.9432 1052.3897 1060.1290 1084.8408 1101.8401 1113.2709 1119.2399 1122.6756 1128.5920 1147.4378 1151.5475 1157.5994 1168.8495 1171.3322 1190.6996 1198.6199 1212.5082 1230.6265 1240.5412 1251.0584 1264.0007 1267.9385 1274.6825 1275.6802 1285.6331 1297.8373 1307.0101 1317.9561 1330.1987 1340.5334 1342.1993 1350.0079 1354.7945 1357.4112 1368.5893 1370.4014 1378.9946 1384.6453 1392.4237 1425.2538 1428.9104 1451.9989 1452.4154 1454.1056 1459.2748 1461.4105 1462.4981 1468.0384 1470.4458 1475.9706 1481.9476 1485.2017 1497.3827 1551.1942 1569.4279 1600.5543 1608.3612 2816.3306 2825.2557 2850.7112 2954.0291 2965.6456 2968.5856 2982.5678 2983.8640 2994.7224 3007.2531 3007.5004 3020.0729 3027.5364 3031.3945 3036.3448 3043.3443 3044.3540 3053.0158 3063.2217 3073.2409 3126.2584 3129.1622 3141.0613 3141.9694 3150.5118 3151.6071 3168.4524 3169.7329 4.8468 4.4432 4.6372 3.9055 3.6575 4.0568 4.2238 5.0234 4.3745 3.4684 2.7962 6.0505 5.3643 2.8122 3.2189 3.9946 3.1657 2.4306 6.1518 3.0897 6.9647 3.4269 2.0410 3.6589 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