Gaussian 09 GINC-KIMIK2024 CBGUSER 000164884 EM64L-G09RevD.01 11-Sep-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 352.26099999999974 0 1 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31919.inp" -scrdir="/scratch/" chk=000164884.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164884 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 13 14 11 15 33 12 16 34 21 25 26 22 27 28 9 11 13 10 12 14 14 17 13 18 19 20 21 29 30 22 31 32 23 35 24 36 23 37 24 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.2246 1.2245 1.4139 1.4283 1.0123 1.4137 1.4283 1.0124 1.4577 1.4641 1.4642 1.4575 1.4642 1.4642 1.3966 1.4 1.4771 1.3965 1.4 1.4772 1.4772 1.4 1.4772 1.4 1.3952 1.3952 1.5233 1.095 1.098 1.5233 1.095 1.098 1.3951 1.0867 1.3951 1.0867 1.3935 1.0852 1.3934 1.0852 1.0979 1.0979 1.0979 1.098 1.0863 1.0863 1.0958 1.0961 1.0957 1.0962 1.0971 1.0943 1.0958 1.0958 1.096 1.0962 1.0971 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 12 16 21 21 25 22 22 27 9 9 11 10 10 12 7 7 14 8 8 13 3 3 7 4 4 8 1 1 7 2 2 8 3 3 3 21 21 29 4 4 4 22 22 31 9 9 23 10 10 24 11 11 23 12 12 24 5 5 5 15 15 39 6 6 6 16 16 41 17 17 19 18 18 20 5 5 5 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 33 33 16 34 34 25 26 26 27 28 28 11 13 13 12 14 14 14 17 17 13 18 18 7 19 19 8 20 20 7 10 10 8 9 9 21 29 30 29 30 30 22 31 32 31 32 32 23 35 35 24 36 36 23 37 37 24 38 38 15 39 40 39 40 40 16 41 42 41 42 42 19 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 122.7772 118.0332 119.186 122.783 118.0413 119.1711 110.636 110.6255 110.2664 110.6436 110.63 110.263 119.9117 120.4762 119.612 119.9188 120.4772 119.604 120.4761 119.9155 119.6084 120.4778 119.9082 119.614 123.1739 116.8424 119.9837 123.1351 116.885 119.98 122.3364 118.6144 119.0492 122.3435 118.6131 119.0435 109.6256 112.7905 109.4123 111.3145 106.9446 106.5296 109.6312 112.7882 109.4075 111.3151 106.9458 106.5292 119.985 121.4773 118.5377 119.9891 121.4732 118.5377 120.0997 123.4444 116.4548 120.1021 123.4256 116.4712 110.3693 111.3926 109.6139 109.2846 108.9767 107.1208 110.3738 111.3946 109.6078 109.2862 108.9807 107.1145 120.1044 119.8924 120.0032 120.1019 119.8871 120.0109 110.6119 112.1662 110.547 108.4117 106.5231 108.3818 112.5246 110.2456 112.136 107.4917 109.3929 104.6585 110.5449 110.6153 112.1658 106.5224 108.3798 108.4134 112.5183 110.2442 112.1371 107.4953 109.3906 104.6648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 33 33 11 11 11 33 33 33 16 16 34 34 12 12 12 34 34 34 25 25 25 26 26 26 21 21 21 26 26 26 21 21 21 25 25 25 27 27 27 28 28 28 22 22 22 28 28 28 22 22 22 27 27 27 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 17 17 7 7 14 14 8 8 18 18 8 8 13 13 3 3 7 7 4 4 8 8 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 3 3 3 3 3 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 19 7 19 21 29 30 21 29 30 8 20 8 20 22 31 32 22 31 32 15 39 40 15 39 40 45 46 47 45 46 47 48 49 50 48 49 50 16 41 42 16 41 42 51 52 53 51 52 53 54 55 56 54 55 56 14 17 14 17 3 19 3 19 1 10 1 10 13 18 13 18 4 20 4 20 2 9 2 9 2 8 2 8 23 35 23 35 1 7 1 7 24 36 24 36 23 37 23 37 24 38 24 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 -179.994 0.003 -0.6852 179.3118 178.6795 54.0399 -64.3371 -0.6217 -125.2612 116.3617 179.9769 0.0073 -0.804 179.2263 178.6724 54.0296 -64.3422 -0.5381 -125.181 116.4472 179.1398 -59.2722 59.1033 -58.3651 63.2229 -178.4017 -176.6036 62.2248 -58.863 60.692 -60.4796 178.4326 -51.0211 -171.0065 72.8117 71.6894 -48.2959 -164.4777 179.1329 -59.2727 59.0924 -58.3682 63.2263 -178.4087 -58.8569 -176.5975 62.2265 178.4303 60.6896 -60.4863 -51.029 -171.0137 72.7969 71.6918 -48.2929 -164.4823 179.9521 -0.0094 -0.0463 179.9921 179.9966 -0.0003 -0.005 179.9982 -179.8937 0.059 0.1078 -179.9395 179.9619 0.0 -0.0097 -179.9716 -179.9784 -0.0097 -0.0066 179.9621 -179.9851 0.0228 0.0432 -179.9488 -179.9866 0.0057 -0.0249 179.9674 0.0097 179.9758 -179.9522 0.0139 179.9241 -0.0304 -0.1139 179.9316 0.0049 179.973 -179.9573 0.0108 -179.9872 0.4118 0.0098 -179.5912 179.9851 0.3805 0.0145 -179.5901 -61.1689 176.0026 59.2505 64.3226 -58.5059 -175.2581 -179.6924 57.4791 -59.273 -61.1663 175.9987 59.251 64.3267 -58.5084 -175.2561 -179.6878 57.4772 -59.2706 -0.0001 179.9005 -179.9673 -0.0666 -0.0002 179.8991 -179.9692 -0.0699 -0.0096 -179.9101 179.6185 -0.282 -0.0096 -179.9087 179.6218 -0.2774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 19324 LenP2D= 58237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00459 0.00537 0.00788 0.00843 0.00843 0.00851 0.00930 0.01002 0.01154 0.01316 0.01345 0.01432 0.01453 0.01547 0.01639 0.01680 0.01776 0.01781 0.01858 0.01895 0.01928 0.01955 0.02041 0.02043 0.02115 0.02121 0.02145 0.02155 0.02156 0.02161 0.02167 0.02169 0.02253 0.03957 0.04242 0.04460 0.04506 0.04716 0.04782 0.05504 0.05615 0.05635 0.05718 0.05743 0.07045 0.07046 0.07051 0.07070 0.07487 0.07513 0.07533 0.07536 0.09089 0.09114 0.09296 0.09359 0.12684 0.12701 0.12765 0.12865 0.14686 0.15567 0.15805 0.15932 0.15969 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16036 0.16058 0.16113 0.18320 0.18347 0.18562 0.18909 0.21816 0.21891 0.21967 0.21990 0.22067 0.22105 0.22163 0.23125 0.23512 0.23527 0.24752 0.24834 0.24919 0.24999 0.25001 0.25229 0.25452 0.26743 0.29766 0.30053 0.32091 0.32999 0.33261 0.33571 0.33882 0.33903 0.33906 0.33912 0.33927 0.33973 0.34003 0.34005 0.34106 0.34112 0.34121 0.34123 0.34152 0.34155 0.34156 0.34192 0.34246 0.34325 0.34331 0.34379 0.34748 0.35197 0.35203 0.35240 0.35243 0.35375 0.35420 0.36446 0.36451 0.36458 0.36639 0.37266 0.39156 0.40071 0.41233 0.41467 0.42037 0.42177 0.43408 0.44051 0.45122 0.45171 0.45473 0.45586 0.45996 0.46023 0.46075 0.46561 0.47527 0.49296 0.71062 0.75413 0.93382 RFO step: Lambda=-3.08423407D-08. 1 2 0.00070477 0.00000018 0.00000009 0.00000003 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 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 2.44401 2.44401 2.59467 2.76196 1.96559 2.59467 2.76196 1.96559 2.78948 2.78775 2.78731 2.78948 2.78775 2.78731 2.70786 2.74723 2.76935 2.70786 2.74723 2.76935 2.83129 2.66244 2.83129 2.66244 2.71483 2.71483 2.91665 2.10213 2.09625 2.91665 2.10213 2.09625 2.67463 2.06543 2.67463 2.06544 2.64818 2.06668 2.64819 2.06668 2.11869 2.09054 2.11870 2.09054 2.07102 2.07102 2.08690 2.11595 2.08680 2.11641 2.08614 2.08534 2.08680 2.08690 2.11595 2.11641 2.08614 2.08534 2.17301 2.03929 2.06674 2.17301 2.03930 2.06675 1.97334 1.99019 1.96703 1.97333 1.99019 1.96703 2.08085 2.08975 2.11257 2.08085 2.08976 2.11257 2.12005 2.11118 2.05196 2.12004 2.11118 2.05196 2.10962 2.10927 2.06430 2.10961 2.10927 2.06430 2.13035 2.07951 2.07332 2.13035 2.07951 2.07332 1.91407 1.93835 1.93594 1.93105 1.88323 1.85995 1.91407 1.93835 1.93594 1.93105 1.88324 1.85995 2.08793 2.06544 2.12980 2.08793 2.06545 2.12980 2.10991 2.08731 2.08594 2.10991 2.08731 2.08594 1.96271 1.96924 1.87467 1.88702 1.89338 1.87350 1.96271 1.96924 1.87468 1.88702 1.89338 1.87350 2.11207 2.08975 2.08136 2.11207 2.08975 2.08136 1.91045 1.98147 1.91469 1.88377 1.88225 1.88846 1.97494 1.90704 1.92713 1.88795 1.88911 1.87465 1.91469 1.91045 1.98147 1.88225 1.88846 1.88377 1.97494 1.90704 1.92713 1.88795 1.88911 1.87465 -3.12801 0.01582 -0.08586 3.05796 -2.95113 1.19227 -0.87271 0.29135 -1.84843 2.36977 -3.12796 0.01588 -0.08577 3.05808 -2.95117 1.19224 -0.87275 0.29126 -1.84851 2.36969 2.82439 -1.31866 0.74253 -1.18157 0.95856 3.01975 -3.02506 1.15212 -0.96296 0.96932 -1.13669 3.03141 -1.10943 3.06918 1.01103 1.17090 -0.93368 -2.99182 2.82442 -1.31864 0.74256 -1.18155 0.95858 3.01977 -0.96298 -3.02508 1.15210 3.03141 0.96931 -1.13670 -1.10938 3.06923 1.01108 1.17094 -0.93364 -2.99179 3.13497 -0.00764 -0.01104 3.12953 -3.12254 0.01688 0.02353 -3.12024 -3.12514 0.01310 0.01195 -3.13299 3.13495 -0.00765 -0.01105 3.12953 -3.12250 0.01689 0.02356 -3.12023 -3.12501 0.01311 0.01209 -3.13298 3.13609 -0.00214 -0.00451 3.14045 -0.00429 -3.14070 3.13632 -0.00009 3.13622 -0.00212 -0.00440 3.14044 -0.00430 -3.14071 3.13632 -0.00008 3.12468 -0.02398 -0.01474 3.11978 3.12465 -0.02400 -0.01475 3.11979 -0.87911 -3.06489 1.19180 1.26500 -0.92079 -2.94727 -2.98969 1.10771 -0.91878 -0.87915 -3.06493 1.19176 1.26496 -0.92083 -2.94731 -2.98973 1.10767 -0.91882 0.00676 -3.13223 -3.14020 0.00399 0.00678 -3.13222 -3.14020 0.00398 0.00299 -3.14120 -3.13154 0.00746 0.00298 -3.14119 -3.13156 0.00745 0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00005 -0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00007 0.00003 0.00005 -0.00007 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00003 0.00003 0.00007 0.00007 -0.00018 -0.00015 -0.00020 -0.00021 -0.00019 -0.00023 -0.00002 -0.00003 -0.00002 -0.00003 -0.00020 -0.00017 -0.00021 -0.00018 -0.00016 -0.00020 0.00039 0.00036 0.00037 0.00019 0.00016 0.00017 -0.00007 -0.00012 -0.00011 0.00017 0.00013 0.00014 0.00026 0.00024 0.00026 0.00002 0.00000 0.00003 0.00040 0.00037 0.00038 0.00021 0.00017 0.00018 -0.00011 -0.00007 -0.00012 0.00014 0.00017 0.00013 0.00026 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0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00006 0.00008 0.00019 0.00022 -0.00023 -0.00020 -0.00023 -0.00036 -0.00033 -0.00036 -0.00002 -0.00003 0.00003 0.00002 -0.00026 -0.00023 -0.00027 -0.00031 -0.00028 -0.00031 0.00043 0.00039 0.00040 0.00023 0.00019 0.00020 -0.00008 -0.00013 -0.00011 0.00018 0.00013 0.00015 0.00028 0.00025 0.00027 0.00004 0.00000 0.00003 0.00044 0.00040 0.00041 0.00025 0.00021 0.00022 -0.00011 -0.00008 -0.00013 0.00014 0.00018 0.00013 0.00028 0.00025 0.00028 0.00004 0.00001 0.00004 0.00005 0.00004 0.00000 0.00000 -0.00003 -0.00006 0.00002 -0.00001 0.00010 0.00033 0.00005 0.00028 0.00009 0.00005 0.00005 0.00001 -0.00010 -0.00009 -0.00006 -0.00005 -0.00002 0.00028 -0.00006 0.00024 -0.00002 -0.00031 -0.00001 -0.00031 -0.00001 0.00005 -0.00001 0.00004 -0.00014 -0.00036 -0.00010 -0.00032 0.00001 0.00006 -0.00003 0.00002 0.00001 0.00005 0.00004 0.00007 0.00008 0.00008 0.00007 0.00007 0.00000 0.00003 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00006 0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 -0.00004 -0.00007 -0.00008 -0.00011 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00002 2.44407 2.44407 2.59469 2.76202 1.96559 2.59469 2.76202 1.96559 2.78954 2.78781 2.78736 2.78954 2.78781 2.78736 2.70789 2.74724 2.76937 2.70789 2.74724 2.76937 2.83124 2.66241 2.83124 2.66241 2.71484 2.71484 2.91660 2.10213 2.09628 2.91660 2.10213 2.09628 2.67463 2.06544 2.67463 2.06544 2.64821 2.06667 2.64821 2.06667 2.11872 2.09055 2.11872 2.09055 2.07102 2.07102 2.08691 2.11596 2.08682 2.11641 2.08616 2.08538 2.08682 2.08691 2.11596 2.11641 2.08616 2.08538 2.17303 2.03923 2.06680 2.17302 2.03922 2.06681 1.97325 1.99006 1.96704 1.97324 1.99006 1.96704 2.08082 2.08977 2.11259 2.08082 2.08977 2.11259 2.11999 2.11122 2.05197 2.12000 2.11122 2.05197 2.10957 2.10933 2.06429 2.10957 2.10932 2.06429 2.13038 2.07944 2.07336 2.13039 2.07944 2.07336 1.91406 1.93831 1.93598 1.93106 1.88321 1.85998 1.91406 1.93830 1.93599 1.93106 1.88321 1.85998 2.08792 2.06545 2.12980 2.08792 2.06545 2.12980 2.10993 2.08736 2.08587 2.10993 2.08736 2.08587 1.96269 1.96924 1.87471 1.88701 1.89339 1.87349 1.96269 1.96923 1.87471 1.88700 1.89339 1.87349 2.11206 2.08974 2.08138 2.11206 2.08974 2.08138 1.91044 1.98146 1.91466 1.88382 1.88224 1.88848 1.97494 1.90707 1.92709 1.88797 1.88913 1.87463 1.91466 1.91044 1.98146 1.88224 1.88848 1.88382 1.97493 1.90706 1.92709 1.88797 1.88914 1.87463 -3.12795 0.01590 -0.08567 3.05818 -2.95136 1.19207 -0.87295 0.29099 -1.84876 2.36940 -3.12798 0.01585 -0.08574 3.05810 -2.95143 1.19200 -0.87302 0.29096 -1.84879 2.36937 2.82481 -1.31828 0.74293 -1.18134 0.95875 3.01996 -3.02513 1.15200 -0.96307 0.96950 -1.13656 3.03156 -1.10915 3.06942 1.01130 1.17094 -0.93367 -2.99179 2.82486 -1.31823 0.74297 -1.18130 0.95879 3.01999 -0.96309 -3.02515 1.15197 3.03155 0.96949 -1.13657 -1.10910 3.06947 1.01136 1.17098 -0.93363 -2.99175 3.13502 -0.00760 -0.01104 3.12952 -3.12257 0.01682 0.02354 -3.12025 -3.12505 0.01343 0.01200 -3.13271 3.13504 -0.00760 -0.01100 3.12954 -3.12260 0.01680 0.02350 -3.12028 -3.12504 0.01339 0.01202 -3.13274 3.13607 -0.00245 -0.00452 3.14014 -0.00429 -3.14065 3.13631 -0.00005 3.13608 -0.00248 -0.00450 3.14012 -0.00429 -3.14065 3.13630 -0.00006 3.12470 -0.02394 -0.01470 3.11986 3.12472 -0.02392 -0.01468 3.11986 -0.87910 -3.06486 1.19185 1.26494 -0.92081 -2.94728 -2.98972 1.10771 -0.91877 -0.87912 -3.06487 1.19184 1.26492 -0.92083 -2.94730 -2.98974 1.10769 -0.91878 0.00675 -3.13229 -3.14027 0.00387 0.00674 -3.13229 -3.14028 0.00387 0.00298 -3.14115 -3.13158 0.00747 0.00298 -3.14116 -3.13157 0.00748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002951 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.290974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 13 14 11 15 33 12 16 34 21 25 26 22 27 28 9 11 13 10 12 14 14 17 13 18 19 20 21 29 30 22 31 32 23 35 24 36 23 37 24 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.2933 1.2933 1.373 1.4616 1.0401 1.373 1.4616 1.0401 1.4761 1.4752 1.475 1.4761 1.4752 1.475 1.4329 1.4538 1.4655 1.4329 1.4538 1.4655 1.4983 1.4089 1.4983 1.4089 1.4366 1.4366 1.5434 1.1124 1.1093 1.5434 1.1124 1.1093 1.4154 1.093 1.4154 1.093 1.4014 1.0936 1.4014 1.0936 1.1212 1.1063 1.1212 1.1063 1.0959 1.0959 1.1043 1.1197 1.1043 1.12 1.1039 1.1035 1.1043 1.1043 1.1197 1.12 1.1039 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 12 12 16 21 21 25 22 22 27 9 9 11 10 10 12 7 7 14 8 8 13 3 3 7 4 4 8 1 1 7 2 2 8 3 3 3 21 21 29 4 4 4 22 22 31 9 9 23 10 10 24 11 11 23 12 12 24 5 5 5 15 15 39 6 6 6 16 16 41 17 17 19 18 18 20 5 5 5 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 33 33 16 34 34 25 26 26 27 28 28 11 13 13 12 14 14 14 17 17 13 18 18 7 19 19 8 20 20 7 10 10 8 9 9 21 29 30 29 30 30 22 31 32 31 32 32 23 35 35 24 36 36 23 37 37 24 38 38 15 39 40 39 40 40 16 41 42 41 42 42 19 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 124.5045 116.843 118.4156 124.5044 116.843 118.4159 113.064 114.0295 112.7027 113.0636 114.0292 112.7026 119.2239 119.7341 121.0415 119.224 119.7342 121.0413 121.4697 120.9619 117.5684 121.4696 120.9619 117.5685 120.8722 120.8522 118.2755 120.872 120.8524 118.2755 122.0602 119.147 118.7925 122.06 119.1472 118.7925 109.6684 111.0592 110.9213 110.6412 107.9011 106.5675 109.6682 111.0595 110.921 110.641 107.9014 106.5675 119.6294 118.3413 122.0286 119.6294 118.3413 122.0286 120.8892 119.5938 119.5158 120.8891 119.5938 119.5158 112.4551 112.8291 107.4109 108.1183 108.4827 107.3437 112.4551 112.829 107.411 108.1182 108.4827 107.3437 121.0128 119.7337 119.2534 121.0128 119.7337 119.2534 109.461 113.53 109.7039 107.9321 107.8451 108.2009 113.156 109.2656 110.4162 108.1714 108.2381 107.4094 109.7039 109.461 113.53 107.8451 108.2009 107.9322 113.156 109.2655 110.4162 108.1713 108.2382 107.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 33 33 11 11 11 33 33 33 16 16 34 34 12 12 12 34 34 34 25 25 25 26 26 26 21 21 21 26 26 26 21 21 21 25 25 25 27 27 27 28 28 28 22 22 22 28 28 28 22 22 22 27 27 27 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 17 17 7 7 14 14 8 8 18 18 8 8 13 13 3 3 7 7 4 4 8 8 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 3 3 3 3 3 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 19 7 19 21 29 30 21 29 30 8 20 8 20 22 31 32 22 31 32 15 39 40 15 39 40 45 46 47 45 46 47 48 49 50 48 49 50 16 41 42 16 41 42 51 52 53 51 52 53 54 55 56 54 55 56 14 17 14 17 3 19 3 19 1 10 1 10 13 18 13 18 4 20 4 20 2 9 2 9 2 8 2 8 23 35 23 35 1 7 1 7 24 36 24 36 23 37 23 37 24 38 24 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 -179.2216 0.9061 -4.9195 175.2083 -169.0874 68.3122 -50.0029 16.6932 -105.9073 135.7777 -179.2189 0.9101 -4.9141 175.215 -169.0896 68.3101 -50.0049 16.6882 -105.912 135.773 161.8255 -75.5539 42.5438 -67.6992 54.9214 173.0192 -173.3229 66.0118 -55.1735 55.5378 -65.1275 173.6873 -63.5656 175.8508 57.9276 67.0879 -53.4957 -171.4189 161.8274 -75.5522 42.5456 -67.698 54.9224 173.0202 -55.1747 -173.3241 66.0104 173.6868 55.5374 -65.128 -63.5628 175.8538 57.9305 67.0898 -53.4936 -171.4168 179.6205 -0.438 -0.6327 179.3088 -178.9086 0.9669 1.3481 -178.7765 -179.0575 0.7506 0.6846 -179.5073 179.6194 -0.4383 -0.6333 179.3089 -178.9063 0.9679 1.3499 -178.7759 -179.0501 0.7512 0.6925 -179.5063 179.6848 -0.1223 -0.2585 179.9343 -0.2456 -179.9491 179.698 -0.0054 179.6921 -0.1217 -0.2521 179.9342 -0.2463 -179.9492 179.6981 -0.0048 179.0312 -1.3741 -0.8443 178.7505 179.0291 -1.3749 -0.8451 178.7508 -50.3691 -175.6053 68.2854 72.4791 -52.7571 -168.8664 -171.2968 63.467 -52.6423 -50.3717 -175.6077 68.283 72.4766 -52.7594 -168.8687 -171.2992 63.4648 -52.6445 0.3875 -179.4634 -179.9204 0.2287 0.3884 -179.4632 -179.9201 0.2283 0.1711 -179.9773 -179.424 0.4276 0.171 -179.9767 -179.4253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3809266 0.0745363 0.0661327 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0.01196 0.14538 -0.04066 -0.09151 -0.07887 -0.25355 0.11456 -0.08060 0.02848 -0.22740 -0.13962 -0.74142 0.68224 0.37076 -0.19882 0.14800 0.04182 0.30503 0.00773 0.22831 0.50566 -0.29433 -0.40371 0.26596 -0.31909 0.30021 -0.14805 -0.03677 -0.19785 -0.36840 -0.53191 0.54979 -0.55239 -0.35277 0.40761 -0.35172 -0.30951 0.28586 0.27495 0.42657 -0.53955 0.94331 -0.92482 0.43920 0.65174 0.06052 -0.18035 -0.31269 -0.66391 0.71483 0.05140 -0.25642 0.93306 0.26269 0.27675 0.38977 -0.15393 0.66576 -0.50620 -0.61186 -0.56095 0.52273 -0.13012 0.80690 -0.37483 0.34209 -0.13564 -0.07988 0.05892 0.03519 -0.02597 -0.11727 0.18025 -0.56288 0.56243 0.03842 0.02663 0.00795 0.00300 -0.05629 0.06955 0.04252 -0.03856 -0.06089 -0.05041 -0.07860 0.07761 0.01298 0.01635 0.00522 0.02841 0.02552 0.00953 -0.01738 -0.00132 0.00403 0.00520 -0.00849 -0.00776 0.01129 0.00803 -0.03507 0.03656 -0.00100 0.00154 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.0004 -0.0032 -0.5293 0.5293 -113.1334 -157.7235 -166.5779 -11.9428 0.0156 0.0092 32.6782 -11.9119 -20.7663 -11.9428 0.0156 0.0092 0.0226 0.0238 7.6996 -0.0305 -0.0700 -16.5213 0.0163 0.0106 9.3902 -5.7210 -15432.3741 -2822.8220 -824.8676 12.3663 0.1156 -154.6840 0.0043 -0.0404 -0.0070 -3327.5464 -2989.7029 -697.8982 0.0986 0.0503 34.2950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3710009 0.0761933 0.0653672 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= 307 308 309 309 309 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 19393 LenP2D= 58163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.28D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 309 310 310 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1222.48501939355 -1222.64792297984 -0.162903586281 -1222.80834364275 -0.160420662918 -1221.79214841068 1.016195232073 -1222.85480585093 -1.062657440253 -1222.95367260839 -0.098866757456 -1222.95527870999 -0.001606101604 -1222.95594153266 -0.000662822666 -1222.95599485434 -0.000053321681 -1222.95601170888 -0.000016854537 -1222.95654421133 -0.000532502451 -1222.95656502009 -0.000020808764 -1222.95656113377 0.000003886318 -1222.95656535846 -0.000004224681 -1222.95656553006 -0.000000171601 -1222.95656553126 -0.000000001206 -1222.95656553174 -0.000000000476 -1222.95656553186 -0.000000000123 -1222.95656553 18 1.218876750168e+03 -7.956306574013e+03 2.961127212622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. -1.57206534e-04 -1.25724240e-03 -2.08249984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 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 1 1 1 1 0.068563679 0.050609520 0.000583202 -0.068621164 -0.050715594 0.000591107 -0.036604759 -0.014903770 -0.001676592 0.036408795 0.014957629 -0.001736298 -0.000435612 0.007440636 -0.006074306 0.000447499 -0.007524473 -0.006159089 -0.006905024 0.029496059 0.000054789 0.006928984 -0.029587348 0.000036803 -0.003979030 -0.005814649 -0.000055105 0.003948824 0.005857211 -0.000060287 0.060917803 0.022947043 0.000068197 -0.060790265 -0.023015296 0.000123599 -0.050212673 -0.042570939 0.000010772 0.050388665 0.042680712 0.000017312 0.010541401 -0.002837433 0.014807021 -0.010531232 0.002878599 0.014799783 -0.012830139 -0.008994852 -0.000058058 0.012862652 0.008994304 -0.000057851 -0.001064533 -0.031544919 0.000361432 0.000878968 0.031464442 0.000354845 -0.009261361 -0.001850386 0.001573925 0.009279688 0.001829562 0.001718532 0.004260578 -0.002278619 -0.000090024 -0.004204801 0.002301319 -0.000091083 -0.006677123 0.009603193 0.000433457 -0.008982674 0.006214633 -0.012572277 0.006724575 -0.009594215 0.000464134 0.008916625 -0.006193155 -0.012547067 0.001268156 -0.004673512 -0.006661647 0.003522919 -0.008234888 0.007085118 -0.001287547 0.004678323 -0.006657621 -0.003524911 0.008224384 0.007074568 -0.005072242 0.013072080 -0.004076318 0.005098591 -0.013024183 -0.004012652 -0.007440451 0.002495863 -0.000028295 0.007438686 -0.002491189 -0.000027634 0.006586928 0.003164980 0.000178958 -0.006564967 -0.003150744 0.000178564 0.012893825 -0.008255432 0.001687102 -0.000761221 0.004594835 0.003944934 -0.012923183 0.008267604 0.001691857 0.000768495 -0.004532876 0.003888968 0.001021030 -0.005963650 0.000007154 -0.001032599 0.005967492 0.000006484 -0.000904607 0.001738987 -0.005326442 0.014827085 -0.003518933 -0.000089635 -0.000819906 0.002025240 0.006066808 0.011454807 -0.009562859 -0.000177279 0.001558447 0.005391872 -0.002507533 -0.004201787 -0.004459189 0.002515095 0.000823957 -0.002021504 0.006061092 0.000909726 -0.001734894 -0.005330935 -0.014851897 0.003519411 -0.000090690 -0.011446333 0.009540084 -0.000186482 -0.001554800 -0.005400831 -0.002535258 0.004245456 0.004494315 0.002500845 0.068621164 0.016193410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.99818016122 -1222.99819291436 -0.000012753137 -1222.99819190786 0.000001006494 -1222.99819301568 -0.000001107823 -1222.99819303829 -0.000000022604 -1222.99819304233 -0.000000004039 -1222.99819304447 -0.000000002141 -1222.99819304449 -0.000000000022 -1222.99819304456 -0.000000000070 -1222.99819304 9 1.216890728887e+03 -7.908519376829e+03 2.938654893808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734399 -18.734397 -14.002906 -14.002905 -13.992017 -13.992017 -9.970381 -9.970362 -9.952590 -9.952580 -9.934207 -9.934207 -9.927352 -9.927352 -9.912269 -9.912259 -9.909742 -9.909741 -9.909666 -9.909665 -9.908698 -9.908698 -9.908678 -9.908669 -9.903177 -9.903169 -9.892436 -9.892431 -0.926088 -0.923892 -0.858357 -0.857889 -0.833803 -0.833663 -0.776995 -0.763740 -0.712542 -0.696790 -0.696496 -0.675349 -0.654180 -0.647798 -0.636835 -0.636791 -0.600022 -0.598472 -0.591930 -0.572451 -0.560026 -0.532429 -0.522885 -0.519472 -0.508044 -0.481105 -0.477022 -0.452049 -0.444396 -0.442487 -0.436052 -0.435806 -0.424570 -0.420573 -0.411364 -0.404940 -0.402328 -0.395786 -0.394800 -0.389988 -0.387981 -0.381695 -0.380274 -0.369124 -0.367190 -0.347615 -0.346214 -0.344625 -0.344289 -0.342794 -0.342207 -0.336451 -0.327652 -0.326295 -0.324755 -0.323053 -0.318994 -0.317909 -0.312231 -0.311535 -0.309342 -0.308565 -0.297809 -0.295662 -0.262154 -0.253834 -0.227325 -0.224043 -0.197181 -0.188995 -0.174718 -0.171674 -0.161922 -0.161469 -0.112344 -0.057381 -0.037004 -0.012191 0.027763 0.033133 0.070042 0.070135 0.082539 0.084180 0.097029 0.099914 0.105161 0.105893 0.108345 0.109986 0.111765 0.117695 0.117819 0.129288 0.132566 0.133912 0.142112 0.144933 0.145423 0.154181 0.155966 0.159721 0.160499 0.160532 0.163008 0.166015 0.168873 0.170642 0.174051 0.174469 0.188436 0.190103 0.196138 0.196914 0.199976 0.201975 0.209742 0.212537 0.214553 0.215238 0.220547 0.221869 0.230185 0.231560 0.232639 0.238826 0.242226 0.252780 0.257191 0.259651 0.259883 0.264675 0.269199 0.271131 0.275024 0.289969 0.291483 0.301092 0.304618 0.305072 0.310120 0.310181 0.311191 0.322030 0.326198 0.331044 0.334114 0.336090 0.344873 0.345760 0.349179 0.353549 0.353772 0.357996 0.361217 0.363263 0.366393 0.369064 0.370384 0.373514 0.377814 0.382429 0.385297 0.389740 0.390764 0.392746 0.399617 0.399960 0.408541 0.412153 0.420195 0.427662 0.428842 0.433082 0.436159 0.438716 0.448304 0.459422 0.467707 0.469274 0.475610 0.489501 0.501638 0.501941 0.516522 0.526654 0.529352 0.532168 0.537973 0.552719 0.560806 0.570868 0.588720 0.591436 0.611145 0.619940 0.624726 0.638867 0.645491 0.649724 0.653706 0.667263 0.667898 0.679132 0.686209 0.698521 0.707042 0.723057 0.745905 0.775484 0.776398 0.784483 0.803819 0.814964 0.826510 0.831586 0.864436 0.865637 0.874585 0.878000 0.895209 0.900150 0.918102 0.925439 0.938324 0.939739 0.950666 0.958179 0.969099 0.971802 0.974771 0.984786 1.001817 1.003917 1.009752 1.014620 1.018066 1.031516 1.046568 1.047721 1.049123 1.054189 1.056264 1.079706 1.085454 1.099480 1.100613 1.107100 1.109476 1.114929 1.129939 1.135756 1.140496 1.140973 1.159721 1.168960 1.187157 1.189684 1.206823 1.224997 1.236848 1.237945 1.244212 1.254566 1.274059 1.275518 1.305390 1.315905 1.325383 1.342445 1.401361 1.452110 1.471860 1.485814 1.486225 1.513104 1.558272 1.562367 1.708300 1.768199 22.259234 22.464517 22.503812 22.503972 22.526367 22.564571 22.566058 22.582168 22.593518 22.593766 22.613474 22.627773 22.639703 22.642979 22.649614 22.661892 22.715459 22.723986 22.757184 22.763303 22.803519 22.810494 31.512650 31.512872 31.563147 31.565538 41.565024 41.595405 29.117096 29.117571 22.044589 22.044610 22.050245 22.050245 15.953277 15.955403 15.954747 15.955901 15.958115 15.958122 15.958084 15.958089 15.951746 15.952877 15.957748 15.957747 15.958028 15.958030 15.954586 15.954146 15.951951 15.953400 15.953714 15.954600 15.953310 15.953802 2.505650 2.553993 1.814450 1.827910 1.807842 1.816274 1.602839 1.551599 1.599235 1.551804 1.608942 1.645959 1.727611 1.657692 1.421421 1.422814 1.466217 1.790675 1.504597 1.498580 1.502503 1.564307 1.471492 1.501151 1.478010 1.334579 1.392229 1.382542 1.553780 1.304992 1.091688 1.150518 1.275890 1.476156 1.289794 1.268700 1.269712 1.173508 1.216506 1.401306 1.260354 1.186967 1.278149 1.142613 1.595177 1.441015 1.405677 1.367805 1.735424 1.304921 1.252944 1.183373 1.392297 1.341707 1.119900 1.192129 1.429895 1.298601 1.436129 1.287024 1.376496 1.671072 1.307134 1.746522 1.255804 1.415242 1.658196 1.184722 2.396427 2.407363 1.635585 1.490903 1.683928 1.646628 1.799685 1.711392 1.450428 1.598323 1.696171 1.926854 1.122164 1.146019 1.240905 1.247084 1.471540 1.499486 1.298577 1.266071 1.665189 1.330510 1.190444 1.250270 1.202021 1.585837 1.236698 1.263349 1.220260 1.328383 1.368482 1.319284 1.180620 1.294068 1.556007 1.072985 1.343618 1.163085 1.693673 1.508519 1.375299 1.440358 1.204287 1.145276 1.275783 1.292548 1.359735 1.499253 1.642747 1.654445 1.347589 1.197503 1.748508 1.597926 1.400083 1.590065 1.737288 1.436436 1.641793 1.024203 1.287430 1.525518 1.656235 1.541164 1.638855 1.306147 1.441628 1.346511 1.341792 1.681684 1.456155 1.499712 1.638285 1.601809 2.084919 1.494179 1.525467 1.437089 1.654839 1.660750 2.006152 2.192800 1.462573 2.317305 1.958703 1.659676 1.796092 1.688134 1.879154 2.156190 2.088532 2.078659 2.023736 1.866339 1.961337 1.807352 1.944564 1.943884 2.166452 1.734005 1.970471 2.024653 1.610777 1.928236 2.054063 1.761917 1.678924 2.365253 1.499091 2.047098 2.858007 2.057964 2.575337 1.611046 2.595295 2.653942 2.579495 2.186492 1.901234 1.980485 1.753538 2.457402 2.588190 2.090013 1.716670 2.462306 1.936493 2.439081 2.853479 2.155251 2.168447 2.651971 2.384519 2.509519 2.281461 2.329740 2.474582 2.968312 2.632141 2.671707 2.363436 2.605398 2.571104 2.395810 2.510357 2.484445 2.557778 2.650271 2.551731 2.663038 2.438194 2.714471 2.745849 2.627107 2.863095 2.924939 2.923667 2.846676 2.832545 2.714405 2.851048 3.034674 2.578939 2.842478 2.908299 2.783600 2.719953 2.851222 2.808218 2.635611 2.582399 2.569831 2.544130 2.606332 2.621311 2.771569 2.777054 2.917523 2.725660 2.630323 2.646997 2.778183 2.647142 2.643110 2.654101 2.622188 2.848054 3.004660 2.892802 2.646563 2.724234 2.894617 2.922745 2.695268 2.757212 3.103609 2.794434 3.116790 3.180050 2.984795 2.782216 3.064325 2.998882 2.921089 3.005237 3.723715 3.792395 3.079907 3.857452 3.919343 5.147985 5.269011 57.416615 57.408602 57.394882 57.394695 57.410407 57.400526 57.400635 57.408627 57.396664 57.396699 57.409804 57.405046 57.388392 57.390506 57.409397 57.400360 57.400501 57.395648 57.398113 57.396012 57.387541 57.377325 80.072655 80.072623 80.071414 80.071290 105.844805 105.840238 1.216890728887D+03 PT11927.600S 2017-09-11T22:42:44.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13239 0.85929 0.96323 0.85792 1.18243 1.24876 0.99020 0.28513 0.35078 0.36671 1.13239 0.85929 0.96321 0.85792 1.18247 1.24877 0.99026 0.28508 0.35075 0.36674 1.15907 0.83116 0.81609 0.74299 0.93333 1.02128 1.17510 0.06283 0.19964 0.45950 1.15907 0.83116 0.81610 0.74301 0.93338 1.02137 1.17501 0.06280 0.19977 0.45948 1.15939 0.83091 0.83754 0.71605 1.16445 0.95860 0.89884 0.34927 0.09017 0.03879 1.15939 0.83091 0.83752 0.71599 1.16466 0.95843 0.89891 0.34957 0.08996 0.03874 1.17416 0.81366 0.74224 0.46923 0.92556 0.91429 0.83601 -0.13001 -0.01302 0.24329 1.17416 0.81366 0.74224 0.46929 0.92562 0.91426 0.83600 -0.12985 -0.01281 0.24330 1.17429 0.81364 0.75518 0.45500 0.92190 0.93967 0.77510 -0.30165 -0.10106 0.22200 1.17429 0.81364 0.75519 0.45487 0.92194 0.93969 0.77511 -0.30161 -0.10111 0.22198 1.17435 0.81379 0.76645 0.29896 0.88874 0.92572 0.78088 -0.07670 -0.06571 0.18258 1.17435 0.81379 0.76646 0.29884 0.88881 0.92573 0.78090 -0.07668 -0.06590 0.18258 1.17444 0.81355 0.78484 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13250 0.85921 0.96569 0.88741 1.12361 1.24547 1.00413 0.28906 0.39169 0.39253 1.13250 0.85921 0.96569 0.88741 1.12361 1.24547 1.00413 0.28906 0.39169 0.39253 1.15911 0.83111 0.81905 0.75173 0.93644 1.03252 1.14789 0.05465 0.21987 0.44488 1.15911 0.83111 0.81905 0.75173 0.93644 1.03252 1.14789 0.05465 0.21987 0.44488 1.15936 0.83102 0.82988 0.71514 1.21043 0.91399 0.89540 0.42055 0.08064 0.04400 1.15936 0.83102 0.82989 0.71514 1.21043 0.91399 0.89541 0.42054 0.08064 0.04400 1.17423 0.81375 0.73771 0.51440 0.90138 0.90105 0.83541 -0.14868 -0.03382 0.25511 1.17423 0.81375 0.73771 0.51440 0.90138 0.90105 0.83541 -0.14868 -0.03382 0.25511 1.17436 0.81370 0.75203 0.49371 0.90433 0.93202 0.76684 -0.31759 -0.09582 0.22569 1.17436 0.81370 0.75203 0.49371 0.90433 0.93202 0.76684 -0.31759 -0.09582 0.22569 1.17440 0.81386 0.76495 0.34628 0.87648 0.92481 0.76520 -0.06346 -0.07660 0.18318 1.17440 0.81386 0.76495 0.34627 0.87648 0.92481 0.76520 -0.06347 -0.07660 0.18318 1.17453 0.81361 0.77931 0.39153 0.87683 0.91442 0.70463 0.09724 0.22852 0.19381 1.17453 0.81361 0.77931 0.39152 0.87683 0.91442 0.70463 0.09723 0.22852 0.19381 1.17429 0.81424 0.73026 0.64065 0.79454 0.90334 0.94516 0.04478 0.13964 0.21650 1.17429 0.81424 0.73026 0.64065 0.79454 0.90335 0.94516 0.04478 0.13965 0.21648 1.17433 0.81401 0.74929 0.56908 0.94969 0.91905 0.75770 0.17316 0.11464 0.22988 1.17433 0.81401 0.74929 0.56908 0.94969 0.91905 0.75770 0.17317 0.11464 0.22988 1.17432 0.81407 0.74760 0.54494 0.94067 0.90010 0.79231 0.10685 0.08082 0.27916 1.17432 0.81407 0.74760 0.54494 0.94067 0.90010 0.79231 0.10685 0.08082 0.27917 1.17434 0.81417 0.72937 0.64024 0.90548 0.82971 0.89248 0.17689 0.06279 0.15371 1.17434 0.81417 0.72937 0.64025 0.90548 0.82967 0.89252 0.17689 0.06276 0.15375 1.17442 0.81405 0.75457 0.54935 0.92166 0.94568 0.73409 -0.05376 0.14813 0.24152 1.17442 0.81405 0.75457 0.54934 0.92166 0.94568 0.73409 -0.05376 0.14813 0.24152 1.17430 0.81435 0.73504 0.68051 0.89883 0.84475 0.92918 0.17728 0.13155 0.21615 1.17429 0.81437 0.73334 0.68943 0.92800 0.94869 0.80101 0.20732 0.23086 0.09145 1.17430 0.81435 0.73504 0.68051 0.89882 0.84478 0.92915 0.17727 0.13158 0.21613 1.17429 0.81437 0.73334 0.68943 0.92801 0.94870 0.80099 0.20732 0.23088 0.09143 0.51368 0.26403 0.51339 0.26544 0.51368 0.26403 0.51339 0.26545 0.45593 0.12382 0.45593 0.12382 0.51024 0.19674 0.51024 0.19675 0.51793 0.23961 0.51793 0.23961 0.51022 0.30547 0.51438 0.25874 0.51022 0.30547 0.51438 0.25874 0.51646 0.25611 0.51646 0.25611 0.51265 0.26008 0.50929 0.30455 0.51325 0.25711 0.50865 0.30441 0.51261 0.25793 0.51510 0.24522 0.51325 0.25711 0.51265 0.26008 0.50929 0.30455 0.50865 0.30442 0.51261 0.25793 0.51510 0.24521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N 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 H H H H -0.291314 -0.291316 -0.397257 -0.397260 -0.100419 -0.100410 0.049479 0.049469 0.350735 0.350737 0.290908 0.290917 -0.174421 -0.174417 -0.403410 -0.403407 -0.450835 -0.450836 -0.380837 -0.380838 -0.379194 -0.379206 -0.229719 -0.229718 -0.601936 -0.618749 -0.601937 -0.618748 0.222293 0.221162 0.222297 0.221158 0.420254 0.420253 0.293017 0.293016 0.242455 0.242455 0.184317 0.226880 0.184318 0.226880 0.227438 0.227438 0.227268 0.186159 0.229641 0.186940 0.229460 0.239686 0.229640 0.227268 0.186159 0.186938 0.229458 0.239689 0.00000 2.41223089e-05 -2.69212724e-05 -1.24236398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0001 -0.3158 0.3158 -111.9252 -155.3140 -168.0284 -11.9620 0.0019 -0.0027 33.1640 -10.2248 -22.9392 -11.9620 0.0019 -0.0027 -0.0263 0.1299 66.1493 -0.0083 0.0280 11.6047 -0.0132 0.0469 20.6045 -4.7307 -15401.6380 -3172.8379 -593.8110 -89.8532 -0.1080 -173.2560 0.1294 -0.1571 0.2258 -3319.9378 -2959.2815 -728.5920 0.0450 -0.0149 14.5760 0 -1222.998193 5.355E-9 1.256E-5 24.6566284,-7.6019169,-17.0547115,-8.8934871,0.0013821,-0.0020034 C01 [X(C22H28N4O2)] 0.0000241 -0.0000269 -0.1242364 @ 0.000030113 0.000035489 -0.000000332 -0.000029347 -0.000036692 0.000009481 -0.000001458 0.000022920 -0.000008269 0.000001072 -0.000020809 -0.000006103 -0.000029551 0.000016848 -0.000006406 0.000029089 -0.000016851 -0.000005973 0.000010123 0.000010457 0.000006431 -0.000009986 -0.000010114 0.000010988 -0.000023334 -0.000031296 0.000008077 0.000023167 0.000031116 0.000008645 -0.000002250 -0.000013305 -0.000000930 0.000001189 0.000012793 0.000000493 -0.000052402 -0.000023535 -0.000016358 0.000052874 0.000023546 -0.000030203 0.000018990 -0.000000780 -0.000003317 -0.000019230 0.000001065 -0.000001429 -0.000002402 0.000015700 0.000005457 0.000002450 -0.000015816 0.000003252 0.000013821 0.000019801 0.000001044 -0.000014023 -0.000019848 0.000000127 -0.000005728 -0.000010938 0.000006808 0.000005458 0.000011230 0.000006268 -0.000002885 -0.000011424 -0.000004069 0.000002737 0.000011136 -0.000003576 0.000019847 0.000011999 0.000003801 0.000017322 -0.000009177 -0.000003357 -0.000019849 -0.000011761 0.000003461 -0.000016778 0.000009181 -0.000003297 0.000000475 0.000003103 -0.000005440 0.000006526 -0.000001408 0.000006262 0.000000691 -0.000003560 -0.000004955 -0.000007888 0.000001695 0.000006546 -0.000003712 -0.000003146 0.000009295 0.000005165 0.000002702 0.000000287 -0.000000502 -0.000002637 -0.000002457 0.000000501 0.000002617 -0.000002284 -0.000009026 -0.000005900 -0.000000348 0.000009156 0.000006056 -0.000000836 0.000006981 -0.000000903 -0.000000706 -0.000000081 -0.000000207 0.000005087 -0.000006972 0.000000884 -0.000000587 -0.000000113 0.000000140 0.000005299 -0.000000048 -0.000002595 0.000002531 0.000000021 0.000002586 0.000002538 -0.000005696 0.000005195 -0.000000541 0.000001716 -0.000000195 0.000000620 -0.000005324 0.000003985 0.000006013 -0.000000453 0.000002130 0.000002319 -0.000003462 0.000007153 -0.000005800 -0.000009933 -0.000006442 -0.000003363 0.000005195 -0.000004144 0.000006094 0.000005725 -0.000005160 -0.000000569 -0.000001865 0.000000066 0.000000703 0.000000267 -0.000002095 0.000002540 0.000003568 -0.000007045 -0.000005703 0.000010062 0.000006194 -0.000003258 352.26099999999974 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000164884 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-394.inp" -scrdir="/scratch/" chk=000164884-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164884 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000081 0.000021 0.038811 0.013122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2529.9754930009 336 784 336 102 102 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 56 56 56 1.00e+00 60 F C22H28N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:25,26,27,28,23,24,17,18,19,20,15,16,21,22,9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8;s1s7s10;s2s8s9;s3;s4;s9;s10;s11;s12;s5s15;s6s16;s17s19;s18s20;s5;s5;s6;s6;s15;s15;s16;s16;s3;s4;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3710008 0.0761933 0.0653672 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= 25200 NPrTT= 127932 LenC2= 19393 LenP2D= 58163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.28D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 310 310 310 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1222.55539977706 -1222.69644069298 -0.141040915915 -1222.76991260393 -0.073471910952 -1222.10852440260 0.661388201326 -1222.94354503974 -0.835020637134 -1222.99405951571 -0.050514475974 -1222.99752380757 -0.003464291855 -1222.99801754542 -0.000493737849 -1222.99808363012 -0.000066084704 -1222.99811134621 -0.000027716087 -1222.99814656926 -0.000035223052 -1222.99817390350 -0.000027334240 -1222.99815199817 0.000021905329 -1222.99817455365 -0.000022555479 -1222.99817599127 -0.000001437626 -1222.99817599558 -0.000000004306 -1222.99817599581 -0.000000000226 -1222.99817599593 -0.000000000126 -1222.99817599598 -0.000000000048 -1222.99817600 19 1.216890816327e+03 -7.908519420773e+03 2.938654935449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 630000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.65D+03 2.23D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 5.28D+02 4.75D+00. 168 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.71D+00 1.12D-01. 168 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 9.51D-04 2.43D-03. 95 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 9.43D-08 2.54D-05. 20 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.54D-11 2.47D-07. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 5.75D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 789 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.819 44.428 355.147 0.012 0.031 157.138 858.270 105.832 848.794 0.029 0.090 251.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10321.200S 2017-09-11T23:26:06.000+02:00 -18.73440 -18.73440 -14.00290 -14.00290 -13.99202 -13.99202 -9.97038 -9.97036 -9.95259 -9.95258 -9.93421 -9.93421 -9.92735 -9.92735 -9.91227 -9.91226 -9.90974 -9.90974 -9.90966 -9.90966 -9.90870 -9.90870 -9.90868 -9.90867 -9.90318 -9.90317 -9.89243 -9.89243 -0.92609 -0.92389 -0.85836 -0.85789 -0.83380 -0.83366 -0.77699 -0.76374 -0.71254 -0.69679 -0.69650 -0.67535 -0.65418 -0.64780 -0.63683 -0.63679 -0.60002 -0.59847 -0.59193 -0.57245 -0.56003 -0.53243 -0.52288 -0.51947 -0.50804 -0.48110 -0.47702 -0.45205 -0.44440 -0.44249 -0.43605 -0.43581 -0.42457 -0.42057 -0.41136 -0.40494 -0.40233 -0.39579 -0.39480 -0.38999 -0.38798 -0.38170 -0.38027 -0.36912 -0.36719 -0.34761 -0.34621 -0.34462 -0.34429 -0.34279 -0.34221 -0.33645 -0.32765 -0.32629 -0.32476 -0.32305 -0.31899 -0.31791 -0.31223 -0.31154 -0.30934 -0.30856 -0.29781 -0.29566 -0.26215 -0.25383 -0.22732 -0.22404 -0.19718 -0.18900 -0.17472 -0.17167 -0.16192 -0.16147 -0.11234 -0.05738 -0.03700 -0.01219 0.02776 0.03314 0.07004 0.07014 0.08254 0.08418 0.09703 0.09991 0.10516 0.10589 0.10835 0.10999 0.11177 0.11770 0.11782 0.12929 0.13257 0.13391 0.14211 0.14493 0.14542 0.15418 0.15597 0.15972 0.16050 0.16053 0.16301 0.16601 0.16887 0.17064 0.17405 0.17447 0.18844 0.19010 0.19614 0.19692 0.19998 0.20198 0.20974 0.21254 0.21455 0.21524 0.22055 0.22187 0.23019 0.23156 0.23264 0.23883 0.24223 0.25279 0.25720 0.25966 0.25989 0.26468 0.26920 0.27114 0.27503 0.28997 0.29149 0.30109 0.30462 0.30507 0.31012 0.31019 0.31120 0.32203 0.32620 0.33104 0.33412 0.33609 0.34487 0.34576 0.34918 0.35355 0.35378 0.35800 0.36122 0.36326 0.36639 0.36906 0.37038 0.37352 0.37782 0.38243 0.38530 0.38974 0.39077 0.39275 0.39962 0.39996 0.40854 0.41215 0.42020 0.42767 0.42884 0.43308 0.43617 0.43872 0.44831 0.45942 0.46771 0.46928 0.47561 0.48950 0.50164 0.50194 0.51652 0.52665 0.52935 0.53217 0.53798 0.55272 0.56081 0.57087 0.58873 0.59143 0.61114 0.61994 0.62473 0.63887 0.64548 0.64972 0.65371 0.66726 0.66789 0.67914 0.68621 0.69852 0.70705 0.72306 0.74591 0.77548 0.77640 0.78449 0.80382 0.81496 0.82651 0.83159 0.86444 0.86564 0.87459 0.87801 0.89521 0.90015 0.91810 0.92544 0.93833 0.93974 0.95067 0.95818 0.96910 0.97180 0.97478 0.98479 1.00182 1.00392 1.00976 1.01463 1.01807 1.03152 1.04657 1.04772 1.04913 1.05420 1.05626 1.07971 1.08546 1.09948 1.10062 1.10710 1.10948 1.11495 1.12995 1.13576 1.14050 1.14097 1.15972 1.16898 1.18715 1.18968 1.20682 1.22500 1.23685 1.23795 1.24421 1.25457 1.27406 1.27553 1.30538 1.31591 1.32539 1.34245 1.40137 1.45211 1.47186 1.48581 1.48622 1.51311 1.55827 1.56237 1.70830 1.76820 22.25924 22.46452 22.50381 22.50397 22.52637 22.56457 22.56606 22.58217 22.59352 22.59377 22.61348 22.62777 22.63970 22.64298 22.64962 22.66189 22.71546 22.72399 22.75719 22.76330 22.80352 22.81050 31.51265 31.51287 31.56315 31.56554 41.56502 41.59540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N 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 H H H H -0.291323 -0.291326 -0.397259 -0.397262 -0.100408 -0.100399 0.049525 0.049515 0.350655 0.350657 0.290944 0.290954 -0.174414 -0.174410 -0.403429 -0.403426 -0.450808 -0.450809 -0.380844 -0.380844 -0.379169 -0.379181 -0.229729 -0.229728 -0.601927 -0.618762 -0.601928 -0.618761 0.222297 0.221165 0.222301 0.221160 0.420265 0.420264 0.293003 0.293003 0.242450 0.242449 0.184322 0.226872 0.184323 0.226872 0.227438 0.227438 0.227262 0.186146 0.229635 0.186943 0.229461 0.239691 0.229633 0.227262 0.186146 0.186941 0.229459 0.239693 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 O O N 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 -0.291323 -0.291326 0.023006 0.023002 -0.100408 -0.100399 0.049525 0.049515 0.350655 0.350657 0.290944 0.290954 -0.174414 -0.174410 0.040033 0.040035 -0.157805 -0.157806 -0.138394 -0.138396 0.032025 0.032014 -0.002290 -0.002290 0.041117 0.037332 0.041114 0.037332 0.00000 -2.90099694e-05 -2.71136259e-05 1.24223607e-01 4.61818933e+02 4.44284275e+01 3.55147402e+02 1.19583244e-02 3.07632037e-02 1.57137554e+02 -5.6005 -0.8702 0.0005 0.0007 0.0009 7.5130 17.9997 29.1454 34.2033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9370 28.8246 34.1978 39.3683 43.0644 48.6567 51.7935 67.8691 81.9459 100.0908 123.9256 148.8437 149.0725 178.1652 199.0933 207.2717 209.1219 220.8363 224.6514 244.9503 251.0652 252.0421 268.4684 286.9281 289.4491 301.3998 311.9654 348.0996 349.4365 361.2428 389.7942 403.3038 414.8631 416.2322 422.4846 429.5571 464.9324 484.4177 489.8660 514.7381 526.8276 545.0845 560.0431 593.2083 646.7428 662.5336 674.2751 699.4230 711.0291 759.4553 761.0824 767.6141 769.6137 781.4572 809.8720 829.1945 844.0958 864.6622 881.5561 881.7703 898.4574 901.1106 910.1556 924.6586 957.0987 961.3466 970.0027 989.4302 989.6139 1029.6331 1040.3620 1040.3749 1059.0714 1059.0773 1066.1857 1066.1891 1072.5703 1085.2868 1092.3441 1092.8600 1120.6612 1123.3505 1148.5809 1149.1547 1163.5036 1178.7557 1182.5462 1184.7676 1197.7522 1202.3745 1241.3090 1244.4913 1268.8038 1270.9449 1278.5372 1279.1623 1290.4246 1292.3392 1316.0273 1320.6031 1360.6778 1365.7540 1374.1144 1374.5507 1380.0016 1403.7499 1406.6695 1420.1210 1420.2336 1423.5201 1430.2779 1442.1383 1442.9154 1444.8323 1461.7561 1461.7695 1461.8987 1462.0998 1474.0882 1474.1603 1475.5212 1475.7977 1486.1576 1486.1785 1487.9236 1487.9455 1496.8483 1506.7779 1530.5524 1531.0292 1567.1843 1577.7005 1605.3018 1622.6959 2843.4013 2843.4122 2852.5726 2852.5826 2868.2528 2868.7762 2931.5297 2931.9630 2987.3216 2987.3586 3024.7573 3024.7650 3030.3360 3030.3747 3032.5577 3032.5723 3083.0049 3083.0145 3087.3891 3087.4019 3131.6867 3131.7883 3162.9589 3163.0687 3174.1738 3174.8805 3232.1357 3233.4278 4.3409 3.9749 3.1713 3.3724 3.4389 3.2602 3.6911 4.8001 4.4603 4.1519 3.7723 4.5027 6.0767 6.6849 3.8787 1.4453 1.2696 1.2799 1.1748 3.0542 2.3455 3.0046 2.8665 2.1141 2.5468 2.8902 3.5991 5.0527 2.3821 2.6285 5.4469 3.3045 2.1479 2.2866 8.8625 5.2563 9.3995 3.7457 5.6175 3.6936 3.6791 4.8539 4.1906 5.6531 4.5518 5.0905 3.3488 5.5000 2.3586 2.6057 3.2602 5.4904 5.3117 1.5673 1.9062 3.7809 2.4662 3.1627 1.1794 1.1059 2.6583 4.0866 1.4202 1.8791 2.4940 2.2275 2.8002 1.3587 1.3508 3.9979 1.4815 1.4785 1.8186 1.8077 2.1070 2.1314 1.9385 1.7550 1.3233 1.3541 2.0322 1.8489 2.2919 2.0320 1.7479 1.3033 1.5863 1.6088 1.8076 1.4278 1.4119 1.4349 1.8796 1.8258 2.5153 2.5920 1.6333 1.6699 1.7859 2.5144 1.7617 1.4661 1.3696 1.3841 2.6062 5.3990 4.4628 1.1734 1.1427 3.0170 6.5554 1.2570 1.1791 3.0574 1.0591 1.0578 1.0660 1.0694 1.0597 1.0590 1.1133 1.0987 1.0565 1.0554 1.2440 1.1132 2.9863 2.7780 3.9181 3.0975 4.4190 6.0931 6.5012 7.3750 1.0691 1.0691 1.0570 1.0570 1.0583 1.0584 1.0649 1.0650 1.0943 1.0942 1.0726 1.0726 1.0859 1.0860 1.0756 1.0756 1.1012 1.1012 1.1006 1.1006 1.0873 1.0874 1.0924 1.0924 1.0960 1.0960 1.0804 1.0803 0.0008 0.0019 0.0022 0.0031 0.0038 0.0045 0.0058 0.0130 0.0176 0.0245 0.0341 0.0588 0.0796 0.1250 0.0906 0.0366 0.0327 0.0368 0.0349 0.1080 0.0871 0.1125 0.1217 0.1025 0.1257 0.1547 0.2064 0.3607 0.1714 0.2021 0.4876 0.3167 0.2178 0.2334 0.9320 0.5714 1.1971 0.5179 0.7942 0.5766 0.6016 0.8497 0.7744 1.1721 1.1218 1.3165 0.8970 1.5852 0.7026 0.8855 1.1126 1.9061 1.8536 0.5639 0.7366 1.5316 1.0353 1.3932 0.5400 0.5066 1.2643 1.9551 0.6932 0.9466 1.3460 1.2129 1.5523 0.7837 0.7794 2.4971 0.9447 0.9429 1.2018 1.1946 1.4112 1.4275 1.3139 1.2179 0.9303 0.9529 1.5037 1.3746 1.7814 1.5810 1.3941 1.0669 1.3070 1.3305 1.5279 1.2162 1.2818 1.3093 1.7828 1.7376 2.4225 2.4989 1.6024 1.6433 1.8224 2.5836 1.9218 1.6113 1.5236 1.5408 2.9242 6.2683 5.2029 1.3942 1.3580 3.6021 7.9011 1.5402 1.4463 3.7604 1.3333 1.3317 1.3423 1.3469 1.3567 1.3559 1.4280 1.4099 1.3748 1.3735 1.6227 1.4521 3.9422 3.7161 5.4079 4.2778 6.3946 8.9359 9.8710 11.4416 5.0929 5.0928 5.0675 5.0676 5.1300 5.1319 5.3922 5.3942 5.7537 5.7536 5.7821 5.7821 5.8752 5.8757 5.8281 5.8278 6.1669 6.1669 6.1813 6.1814 6.2830 6.2836 6.4391 6.4392 6.5064 6.5091 6.6497 6.6546 0.8365 0.5801 2.4029 0.2086 0.6467 0.5449 0.9795 1.6292 0.0262 1.1847 0.3676 0.1066 0.1381 0.0949 0.2059 0.6567 0.2384 0.0280 0.4420 0.0496 0.0019 1.0367 1.5347 2.9219 15.4279 0.0012 1.1760 0.1082 40.4342 0.0316 0.0331 36.8506 0.5605 1.8397 10.6693 0.0217 0.2557 2.9889 0.0008 0.7348 0.8658 3.9773 0.0103 1.2730 11.6605 0.0298 0.0387 0.5067 54.3245 65.2443 3.1501 7.0861 3.4233 9.0480 103.2032 8.2180 8.3207 0.3779 97.0992 1.2345 19.6590 9.0149 16.9600 0.2274 5.0438 23.7480 1.9458 0.1314 4.1044 33.3293 21.2212 12.0064 51.9440 1.2418 27.3472 10.4427 5.1457 4.1832 12.1069 7.2881 3.5176 30.9947 9.6088 1.4812 22.6243 0.4291 3.4113 2.6405 0.0303 91.2849 0.0001 99.3438 6.9428 114.1386 62.5891 7.8016 71.2397 9.4326 1.8448 566.9682 31.9693 0.6256 0.9999 15.2780 115.5498 0.0104 36.1850 4.7950 10.4164 0.0964 0.0171 14.2569 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