Gaussian 09 GINC-KIMIK2064 CBGUSER 000053090 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2621999999998 0 1 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16608.inp" -scrdir="/scratch/" chk=000053090.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 000053090 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 2 5 6 7 10 11 18 19 12 20 21 11 27 28 12 29 30 8 13 9 15 10 14 31 32 33 34 35 16 36 22 23 17 37 17 38 39 40 41 42 43 44 45 46 47 48 49 50 51 24 52 25 53 26 54 26 55 56 1.4188 1.4718 1.4717 1.3767 1.369 1.4588 1.4636 1.4638 1.4587 1.4637 1.4637 1.5257 1.0981 1.0945 1.5258 1.0976 1.0948 1.3965 1.3995 1.423 1.4091 1.3759 1.4349 1.0829 1.0986 1.0958 1.096 1.0982 1.3978 1.0849 1.3954 1.3954 1.3996 1.0863 1.3935 1.0871 1.0868 1.0958 1.0962 1.0958 1.0941 1.0962 1.0971 1.094 1.0963 1.0971 1.0962 1.0958 1.0958 1.3949 1.0876 1.3949 1.0876 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 7 11 11 18 12 12 20 1 1 1 11 11 27 1 1 1 12 12 29 2 2 8 7 7 9 8 8 10 2 2 9 3 3 3 5 5 32 4 4 4 6 6 34 7 7 16 9 9 22 8 8 17 13 13 17 15 15 16 3 3 3 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 14 14 24 14 14 25 22 22 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 6 7 10 10 18 19 19 20 21 21 11 27 28 27 28 28 12 29 30 29 30 30 8 13 13 9 15 15 10 14 14 9 31 31 5 32 33 32 33 33 6 34 35 34 35 35 16 36 36 22 23 23 17 37 37 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 113.4897 113.4881 110.7629 125.5732 124.2481 110.1788 110.6016 110.5878 110.3127 110.5877 110.5962 110.3099 110.1643 111.1148 106.5084 110.0572 111.1058 107.82 110.1681 109.3926 108.3607 109.2186 112.1634 107.4688 107.1117 130.2271 122.6612 107.0698 118.7739 134.1564 107.7086 129.921 122.3704 107.9312 121.3718 130.6966 110.1732 110.9718 107.3282 110.428 110.3951 107.4639 110.1737 108.9497 109.4123 112.6068 108.5338 107.0801 117.5505 121.7543 120.6952 120.0323 120.0345 119.9332 119.1918 120.9353 119.8729 121.0364 119.4079 119.5557 120.7862 119.52 119.6938 110.6205 112.1535 110.6463 108.381 106.4613 108.374 112.0032 112.5508 110.2991 109.3854 104.7014 107.5166 112.0372 112.5904 110.3101 109.3876 104.6469 107.4745 112.192 110.5914 110.6099 108.3658 108.3752 106.5034 120.0315 120.9141 119.0544 120.029 120.9141 119.0569 120.0016 120.0028 119.9956 119.9972 120.0089 119.9939 120.0075 119.9986 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 10 10 1 1 7 7 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 2 2 13 13 2 2 8 8 7 7 15 15 7 7 9 9 8 8 14 14 8 8 10 10 7 7 36 36 9 9 23 23 9 9 22 22 8 8 37 37 13 13 38 38 14 14 52 52 14 14 53 53 22 22 54 54 23 23 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 22 22 22 22 23 23 23 23 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 10 7 10 11 27 28 11 27 28 12 29 30 12 29 30 8 13 8 13 9 31 9 31 5 32 33 5 32 33 40 41 42 40 41 42 43 44 45 43 44 45 6 34 35 6 34 35 46 47 48 46 47 48 49 50 51 49 50 51 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 9 15 9 15 16 36 16 36 10 14 10 14 17 37 17 37 2 31 2 31 22 23 22 23 17 38 17 38 24 52 24 52 25 53 25 53 16 39 16 39 15 39 15 39 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 -112.3536 67.6126 120.0341 -59.9997 50.988 -71.2512 171.5805 -179.9972 57.7636 -59.4046 -50.9802 -171.0502 72.0686 -179.9958 59.9341 -56.9471 179.9814 -0.0325 0.0112 179.9973 -179.9821 -0.1855 -0.0113 179.7853 176.3753 -61.0061 56.1403 -61.1202 61.4983 178.6448 -176.9866 61.8837 -59.2552 60.3485 -60.7812 178.0798 72.9956 -50.7451 -170.8166 -164.3314 71.9279 -48.1436 -61.1282 62.8684 179.6281 176.3748 -59.6286 57.1311 73.6465 -50.1536 -170.2056 -163.6894 72.5105 -47.5415 62.2627 -58.8535 -176.596 -60.3964 178.4874 60.7449 179.2454 56.3077 -62.3868 -57.8932 179.1692 60.4746 61.4563 -61.4813 179.8241 179.2486 57.3953 -60.9741 -60.5763 177.5704 59.201 58.4538 -63.3995 178.2311 -0.0067 179.9938 -179.9941 0.0064 -179.9914 -0.0036 -0.0072 179.9806 -0.0001 -179.9394 179.9994 0.0601 0.0021 179.9966 -179.9973 -0.0028 0.0069 -179.7641 179.9518 0.1808 -90.0687 89.9409 89.9998 -89.9907 -0.0005 -179.9918 -179.9884 0.0203 -179.9831 0.0173 0.0074 -179.9923 179.9921 -0.0383 0.0017 179.9713 -0.0096 179.9971 179.9959 0.0026 0.0088 -179.9979 -179.9999 -0.0066 -0.0142 179.9984 179.9855 -0.0019 -0.004 179.9863 -179.9741 0.0162 0.0119 -179.9856 179.9993 0.0018 -0.0028 179.9947 -179.9932 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23436 NPrTT= 118006 LenC2= 20135 LenP2D= 60861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.09D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00055755 0.00000010 0.00000005 0.00000000 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 2.70044 2.82533 2.82540 2.65117 2.65473 2.79872 2.79293 2.79157 2.80484 2.79535 2.79363 2.91268 2.10512 2.08737 2.91229 2.08567 2.10637 2.72061 2.66501 2.76371 2.68751 2.64674 2.78987 2.05689 2.11572 2.08839 2.11193 2.08858 2.66208 2.06696 2.69135 2.69259 2.66151 2.06862 2.69709 2.07092 2.07084 2.08828 2.11599 2.08654 2.08576 2.11751 2.08741 2.08519 2.11612 2.08772 2.11585 2.08688 2.08837 2.66712 2.06947 2.66506 2.07233 2.67256 2.07146 2.67419 2.07145 2.07052 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0.01212 -0.00693 -3.10742 2.78442 -1.35158 0.70585 -1.26941 0.87777 2.93520 -3.04514 1.13225 -0.97834 0.99317 -1.11262 3.05998 1.03196 -1.08509 3.09569 -3.01616 1.14999 -0.95242 -1.37023 0.78724 2.84366 2.69713 -1.42859 0.62783 0.99071 -1.12087 3.05809 -3.06685 1.10475 -0.99947 1.11872 -0.99503 -3.06103 -1.11202 3.05742 0.99141 -3.07600 1.02521 -1.00380 -0.89762 -3.07959 1.17459 1.15817 -1.02380 -3.05281 -3.13077 0.97713 -1.05436 -1.07677 3.03113 0.99964 0.97065 -1.20463 3.04707 0.00255 -3.10279 3.13154 0.02620 3.11664 -0.02021 -0.00935 3.13699 -0.00662 3.13599 3.09030 -0.05028 -0.02252 3.09774 -3.11574 0.00452 0.00830 3.10463 -3.13427 -0.03794 -0.58229 2.57337 2.56051 -0.56702 -0.01076 3.14025 3.12600 -0.00617 -3.12789 -0.02871 0.00002 3.09920 3.11984 -0.04884 -0.00817 3.10634 0.00356 3.14044 -3.11684 0.02004 0.01385 -3.12304 -3.13714 0.00915 0.00440 3.13571 -3.09473 0.03658 0.01194 3.13839 -3.10243 0.02401 -0.00077 -3.14101 -3.13204 0.01090 -0.00731 3.13294 -3.13371 0.00653 -0.00001 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2.80466 2.79536 2.79356 2.91267 2.10513 2.08734 2.91220 2.08567 2.10638 2.72058 2.66503 2.76390 2.68753 2.64657 2.78988 2.05690 2.11570 2.08842 2.11198 2.08857 2.66205 2.06696 2.69142 2.69261 2.66150 2.06858 2.69708 2.07092 2.07084 2.08826 2.11600 2.08651 2.08578 2.11755 2.08740 2.08517 2.11618 2.08773 2.11589 2.08685 2.08836 2.66710 2.06941 2.66509 2.07234 2.67258 2.07146 2.67418 2.07145 2.07052 1.95122 1.95431 1.98233 2.15644 2.22155 1.90498 1.96024 1.97840 1.94904 1.97115 1.96150 1.94273 1.94849 1.96741 1.84576 1.89344 1.92900 1.87839 1.95212 1.86791 1.94677 1.89025 1.93047 1.87255 1.87264 2.26088 2.14959 1.87468 2.06300 2.34473 1.85624 2.24136 2.18559 1.91622 2.11471 2.25138 1.94802 1.96501 1.88296 1.90312 1.89351 1.86816 1.93992 1.95376 1.89528 1.92225 1.88325 1.86632 2.04537 2.10345 2.13436 2.11870 2.10720 2.05720 2.07934 2.10770 2.09594 2.11208 2.08734 2.08373 2.11666 2.08645 2.08007 1.91254 1.98121 1.91478 1.88252 1.88510 1.88506 1.93114 1.97278 1.91000 1.88531 1.87587 1.88571 1.93046 1.97086 1.91114 1.88253 1.87864 1.88742 1.98092 1.91648 1.91073 1.88663 1.88185 1.88458 2.11161 2.08441 2.08640 2.11453 2.07954 2.08880 2.10237 2.08724 2.09353 2.09967 2.08947 2.09394 2.08093 2.10125 2.10100 -2.03495 1.13181 2.00113 -1.11530 1.08476 -1.05171 -3.09961 -2.96620 1.18052 -0.86739 -1.11313 3.10246 1.05926 2.93943 0.87183 -1.17136 -3.11786 0.03742 0.00254 -3.12536 3.11241 0.01200 -0.00699 -3.10740 2.78426 -1.35189 0.70560 -1.26953 0.87751 2.93499 -3.04516 1.13230 -0.97829 0.99316 -1.11257 3.06002 1.03177 -1.08518 3.09562 -3.01621 1.15003 -0.95236 -1.37017 0.78755 2.84399 2.69736 -1.42811 0.62834 0.99073 -1.12081 3.05829 -3.06690 1.10475 -0.99934 1.11878 -0.99487 -3.06103 -1.11200 3.05753 0.99137 -3.07592 1.02536 -1.00353 -0.89759 -3.07950 1.17479 1.15801 -1.02390 -3.05279 -3.13078 0.97681 -1.05453 -1.07652 3.03107 0.99974 0.97095 -1.20465 3.04720 0.00258 -3.10260 3.13156 0.02639 3.11658 -0.02016 -0.00941 3.13705 -0.00668 3.13602 3.09003 -0.05045 -0.02271 3.09745 -3.11570 0.00445 0.00837 3.10462 -3.13429 -0.03804 -0.58250 2.57333 2.56040 -0.56696 -0.01081 3.14026 3.12582 -0.00629 -3.12783 -0.02868 -0.00008 3.09907 3.11974 -0.04881 -0.00811 3.10652 0.00365 3.14049 -3.11666 0.02019 0.01389 -3.12297 -3.13716 0.00916 0.00449 3.13577 -3.09461 0.03667 0.01195 3.13844 -3.10254 0.02394 -0.00078 -3.14099 -3.13203 0.01095 -0.00734 3.13287 -3.13379 0.00642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.002605 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039878e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 2 5 6 7 10 11 18 19 12 20 21 11 27 28 12 29 30 8 13 9 15 10 14 31 32 33 34 35 16 36 22 23 17 37 17 38 39 40 41 42 43 44 45 46 47 48 49 50 51 24 52 25 53 26 54 26 55 56 1.429 1.4951 1.4951 1.4029 1.4048 1.481 1.478 1.4772 1.4843 1.4792 1.4783 1.5413 1.114 1.1046 1.5411 1.1037 1.1146 1.4397 1.4103 1.4625 1.4222 1.4006 1.4763 1.0885 1.1196 1.1051 1.1176 1.1052 1.4087 1.0938 1.4242 1.4249 1.4084 1.0947 1.4272 1.0959 1.0958 1.1051 1.1197 1.1042 1.1037 1.1205 1.1046 1.1034 1.1198 1.1048 1.1197 1.1043 1.1051 1.4114 1.0951 1.4103 1.0966 1.4143 1.0962 1.4151 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 7 11 11 18 12 12 20 1 1 1 11 11 27 1 1 1 12 12 29 2 2 8 7 7 9 8 8 10 2 2 9 3 3 3 5 5 32 4 4 4 6 6 34 7 7 16 9 9 22 8 8 17 13 13 17 15 15 16 3 3 3 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 14 14 24 14 14 25 22 22 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 6 7 10 10 18 19 19 20 21 21 11 27 28 27 28 28 12 29 30 29 30 30 8 13 13 9 15 15 10 14 14 9 31 31 5 32 33 32 33 33 6 34 35 34 35 35 16 36 36 22 23 23 17 37 37 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 111.804 111.9774 113.5796 123.5521 127.2878 109.1475 112.3046 113.359 111.6724 112.9284 112.3861 111.323 111.6482 112.7237 105.7401 108.4841 110.5214 107.6348 111.8486 107.0099 111.5581 108.3053 110.6024 107.2891 107.2948 129.5433 123.1571 107.4115 118.2055 134.3387 106.3569 128.4255 125.2176 109.7871 121.1677 128.995 111.6132 112.5861 107.8771 109.0473 108.4906 107.0401 111.1574 111.9283 108.5903 110.1289 107.9118 106.9385 117.1936 120.5194 122.2865 121.39 120.7341 117.8712 119.1373 120.7651 120.0863 121.0139 119.5921 119.3918 121.2737 119.5411 119.1847 109.5818 113.5177 109.7075 107.8614 108.0057 108.0049 110.6457 113.034 109.4313 108.0234 107.4759 108.0452 110.5893 112.9261 109.4945 107.8706 107.6421 108.1482 113.5093 109.8104 109.473 108.0927 107.8206 107.9712 120.9867 119.4292 119.5398 121.151 119.158 119.673 120.4555 119.592 119.9498 120.3045 119.7153 119.9745 119.2279 120.3915 120.3806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 10 10 1 1 7 7 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 2 2 13 13 2 2 8 8 7 7 15 15 7 7 9 9 8 8 14 14 8 8 10 10 7 7 36 36 9 9 23 23 9 9 22 22 8 8 37 37 13 13 38 38 14 14 52 52 14 14 53 53 22 22 54 54 23 23 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 22 22 22 22 23 23 23 23 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 10 7 10 11 27 28 11 27 28 12 29 30 12 29 30 8 13 8 13 9 31 9 31 5 32 33 5 32 33 40 41 42 40 41 42 43 44 45 43 44 45 6 34 35 6 34 35 46 47 48 46 47 48 49 50 51 49 50 51 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 9 15 9 15 16 36 16 36 10 14 10 14 17 37 17 37 2 31 2 31 22 23 22 23 17 38 17 38 24 52 24 52 25 53 25 53 16 39 16 39 15 39 15 39 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 -116.5937 64.839 114.6466 -63.9207 62.1375 -60.276 -177.6163 -169.9537 67.6328 -49.7074 -63.7835 177.7577 60.6909 168.3973 49.9385 -67.1283 -178.6488 2.1352 0.1446 -179.0714 178.339 0.6943 -0.3971 -178.0419 159.5357 -77.4399 40.4425 -72.732 50.2924 168.1747 -174.4739 64.873 -56.0546 56.9046 -63.7485 175.3239 59.1267 -62.1709 177.37 -172.813 65.8893 -54.5697 -78.5082 45.1055 162.9297 154.5341 -81.8522 35.972 56.7636 -64.2211 175.2159 -175.7177 63.2976 -57.2655 64.0982 -57.0109 -175.3843 -63.7138 175.1771 56.8037 -176.2417 58.7404 -57.5133 -51.4296 -176.4476 67.2988 66.3583 -58.6597 -174.9133 -179.38 55.9855 -60.4104 -61.6944 173.671 57.2752 55.6144 -69.0202 174.584 0.1463 -177.7766 179.4241 1.5013 178.5703 -1.1581 -0.5355 179.736 -0.3794 179.6791 177.0609 -2.8806 -1.2901 177.4873 -178.5185 0.2589 0.4754 177.8822 -179.5807 -2.1739 -33.3626 147.4435 146.7061 -32.4878 -0.6165 179.9233 179.1068 -0.3534 -179.2149 -1.6451 0.0014 177.5711 178.7534 -2.7983 -0.4682 177.9801 0.204 179.9339 -178.5819 1.148 0.7936 -178.9372 -179.7451 0.524 0.2524 179.6631 -177.3147 2.096 0.6843 179.8163 -177.7561 1.3758 -0.044 -179.9667 -179.4526 0.6246 -0.4188 179.504 -179.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2621999999998 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1872316 0.1489529 0.1182832 -9.92170 -9.92116 -9.91775 -9.91142 -9.91059 -9.90443 -9.90388 -9.90291 -9.90284 -9.90238 -9.89665 -9.89642 -9.89609 -9.89431 -9.89403 -9.89197 -9.89131 -9.88980 -9.88827 -9.88746 -9.88504 -0.95310 -0.85266 -0.84861 -0.83636 -0.78328 -0.75970 -0.72281 -0.69803 -0.67824 -0.67429 -0.66958 -0.65514 -0.64014 -0.63969 -0.63691 -0.59117 -0.58783 -0.56477 -0.54695 -0.54303 -0.53134 -0.51579 -0.51344 -0.50015 -0.47613 -0.45979 -0.45431 -0.44290 -0.43141 -0.43034 -0.42129 -0.42018 -0.41121 -0.40553 -0.40217 -0.39816 -0.39392 -0.39146 -0.38098 -0.37842 -0.37273 -0.37098 -0.36500 -0.35933 -0.35895 -0.35157 -0.34965 -0.33423 -0.32997 -0.32354 -0.32211 -0.32031 -0.31760 -0.31171 -0.30610 -0.30387 -0.29987 -0.29952 -0.29683 -0.28761 -0.28636 -0.23846 -0.22389 -0.21916 -0.19992 -0.18980 -0.17309 -0.16231 -0.16054 -0.03935 -0.02932 -0.02843 0.00260 0.03200 0.05663 0.06740 0.07767 0.09159 0.09769 0.10341 0.10707 0.10931 0.11164 0.11295 0.11599 0.12061 0.12182 0.13018 0.13159 0.13488 0.13846 0.13997 0.14256 0.14641 0.14855 0.15164 0.15273 0.15584 0.15826 0.16010 0.16101 0.16780 0.17220 0.17735 0.17997 0.18492 0.18543 0.19199 0.19493 0.19825 0.20220 0.20494 0.21607 0.21944 0.22098 0.22809 0.23052 0.23381 0.23957 0.24196 0.24322 0.24636 0.25228 0.25457 0.25865 0.26888 0.27316 0.27661 0.27926 0.28387 0.28830 0.29060 0.29202 0.29719 0.29964 0.31172 0.31714 0.32127 0.32456 0.32885 0.33524 0.34037 0.34451 0.34783 0.35267 0.35861 0.36211 0.36816 0.36865 0.37334 0.37534 0.38172 0.38280 0.38771 0.38888 0.39198 0.39493 0.40051 0.40251 0.40675 0.41105 0.41477 0.42075 0.43041 0.43552 0.44367 0.45057 0.45304 0.45504 0.45763 0.46626 0.47066 0.47275 0.48317 0.49074 0.49832 0.50018 0.50847 0.52071 0.53592 0.54145 0.54492 0.55965 0.57206 0.58325 0.59484 0.60218 0.60829 0.62068 0.62651 0.63995 0.64182 0.64964 0.66527 0.66945 0.68126 0.68320 0.70187 0.71941 0.72293 0.73372 0.74265 0.75362 0.77384 0.78441 0.79956 0.80897 0.84404 0.85015 0.85505 0.86545 0.87040 0.88760 0.90714 0.92022 0.92718 0.93196 0.93462 0.94395 0.94629 0.96105 0.97250 0.97951 0.98840 0.99422 0.99535 1.03175 1.03633 1.03823 1.04874 1.05690 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0.08906 0.04487 -0.02560 -0.09664 0.12251 0.08095 -0.03437 0.04236 0.08633 0.29544 0.23793 0.11660 0.00395 0.03972 0.31541 0.04114 0.03931 -0.06958 -0.07283 0.20319 0.11930 1.02921 0.07607 0.23606 -0.55690 0.12116 0.01667 0.14138 -0.18274 0.11353 0.00542 0.08653 -0.09398 0.06125 0.03045 0.16855 -0.05943 -0.10842 -0.73713 0.25400 -0.28964 0.62806 0.10128 -0.08662 -0.66228 -0.61644 -0.26608 0.05944 -0.16572 0.09911 0.22344 -0.85456 -0.96081 0.09023 1.27691 0.68480 1.23609 0.99646 0.79429 0.04877 -0.92890 -0.29220 0.04276 -0.09415 0.04916 -0.38572 -0.38009 0.45275 0.52454 -0.31896 0.20628 -0.00797 -0.22844 -0.07553 -0.46531 0.23615 0.12822 0.04505 0.29476 0.02696 -0.57234 0.57593 -0.41384 0.19535 0.61938 0.14731 -0.07502 0.03650 -0.01293 2.06968 1.61729 -1.34900 0.81173 1.02266 1.91041 0.32102 -0.30908 -0.17210 0.03193 -0.26219 0.25347 0.24754 -0.28511 -0.11075 0.76343 -0.03722 0.27957 -0.07460 -0.25872 -0.10558 -0.18971 0.06035 -0.45103 -0.28393 -0.15108 -0.26413 0.25760 -0.25523 -0.96881 0.11891 0.36708 0.16198 0.08514 -0.21417 -0.22182 0.07328 0.09977 0.04054 0.05014 0.10088 0.02996 -0.12301 0.10723 0.19417 -0.21442 -0.60719 -0.26720 0.19320 -0.12719 -0.32373 1.13904 1.00103 1.60380 -0.41806 -0.57142 0.33067 0.03988 -0.02630 0.67900 0.22588 -0.22740 1.14407 0.63333 1.91174 -0.41455 2.16383 0.88757 0.52179 -1.09746 0.32851 0.44025 0.10535 -0.75880 -0.45483 -0.92021 1.16623 1.53741 0.32097 0.78571 0.32689 -0.07156 -0.07453 -0.09186 0.03366 -0.05640 -0.00355 -0.00004 0.03206 0.02389 0.03542 -0.01032 0.02396 -0.08346 -0.04395 -0.00296 -0.00066 0.03287 0.00017 0.02585 -0.07211 -0.05337 0.00237 0.04138 -0.00463 -0.00108 0.00604 0.00023 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 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 H 1S 2S 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 56 H 1S 2S 1 0.9943 -0.3501 -1.1313 1.5463 -146.5552 -148.9581 -156.6398 6.2285 1.8140 1.3527 4.1625 1.7596 -5.9221 6.2285 1.8140 1.3527 -62.5243 12.7975 51.5449 -34.4712 39.8681 -16.7987 -10.7236 -1.9461 -2.6196 0.2355 -6478.1757 -4822.4811 -2589.9883 88.7919 147.5310 55.0627 -59.3510 31.8709 91.9177 -1968.2243 -1552.2556 -1314.6076 -69.2753 55.6208 -79.5116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2621999999998 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1802586 0.1369804 0.1093439 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= 308 310 310 311 311 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 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 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 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= 23436 NPrTT= 118006 LenC2= 19855 LenP2D= 59513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 305 305 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1073.31446447874 -1073.43590083610 -0.121436357359 -1073.68256561945 -0.246664783349 -1073.05825643662 0.624309182833 -1073.70588857436 -0.647632137735 -1073.77546259602 -0.069574021664 -1073.77610900265 -0.000646406631 -1073.77616369148 -0.000054688834 -1073.77619309692 -0.000029405432 -1073.77629311346 -0.000100016548 -1073.77630345806 -0.000010344593 -1073.77630103107 0.000002426991 -1073.77630392243 -0.000002891366 -1073.77630400963 -0.000000087195 -1073.77630401099 -0.000000001361 -1073.77630401116 -0.000000000169 -1073.77630401114 0.000000000020 -1073.77630401 17 1.069993493383e+03 -7.182739580265e+03 2.695265735713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. 3.91204449e-01 -1.37724655e-01 -4.45097803e-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 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 1 1 0.013950558 0.000714025 0.015140829 0.033993193 -0.008474406 -0.011748172 0.003310383 0.005021833 -0.008937945 0.007277800 -0.010498417 -0.004482502 -0.006325997 0.003998149 0.011943411 -0.008478283 0.001591110 0.011524029 0.028785069 -0.003905413 0.011930731 -0.021911761 0.006404666 0.011493782 0.003240966 -0.002586627 -0.009721647 -0.005751438 -0.000452722 -0.012603632 -0.004510705 0.000005430 -0.010754288 0.012023146 -0.002567413 -0.001078869 0.008534606 -0.000979916 0.002734043 -0.009015265 0.002313452 0.003451538 -0.007743431 0.002295584 0.004031901 0.020190304 -0.003141778 0.003436446 -0.021902214 0.004245491 0.000628771 -0.005752250 0.004899874 -0.007467020 0.005324782 0.006365836 -0.014662503 0.006500337 -0.012186494 -0.010204103 0.008895456 -0.005874546 0.001794782 -0.006613988 -0.011573873 0.000992652 -0.002255915 0.012715343 -0.003597095 -0.006991105 -0.008927345 -0.000725104 -0.003600217 0.009631691 -0.004428947 -0.012685112 0.001527805 -0.005364999 -0.003903674 0.003267557 -0.011247526 0.004795653 -0.002112094 0.000331247 0.004440219 0.000674733 0.001279947 -0.005398317 -0.004667491 -0.011396094 -0.002225107 -0.000066766 -0.003068638 0.005499993 -0.003510257 0.012853669 -0.006244652 -0.001352795 0.001440053 -0.012940447 0.009331677 0.001739439 0.002883473 0.000239305 0.003819458 0.005947612 -0.001688389 -0.002300742 -0.006430484 0.000981724 -0.001245969 0.003653757 0.000265502 0.004920715 -0.002949523 0.001578610 0.005144185 0.003681045 0.002956162 -0.003806556 0.005589253 0.003725439 0.013484458 -0.006081658 -0.000812204 0.001666091 -0.000306684 -0.006594143 -0.001273068 0.007904513 -0.003226286 0.012294817 0.000661963 0.006008323 -0.001383053 0.002101946 0.005628654 -0.002844852 -0.013812510 0.006342821 -0.000019386 -0.000516895 -0.006282259 0.001231523 -0.014456699 0.000744611 0.004640344 0.002826435 0.002253881 0.005211220 -0.000065780 -0.004661014 -0.003740337 0.004312752 -0.003368641 0.002966948 0.005461000 0.002428717 0.001691257 -0.004342138 -0.005387553 -0.000387861 -0.002151759 0.006056017 -0.002657914 -0.006422205 0.000684821 -0.002669464 0.033993193 0.007744964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.80839921212 -1073.80835064881 0.000048563310 -1073.80846526883 -0.000114620022 -1073.80847311303 -0.000007844203 -1073.80847292143 0.000000191602 -1073.80847317228 -0.000000250850 -1073.80847317531 -0.000000003035 -1073.80847317583 -0.000000000518 -1073.80847317593 -0.000000000101 -1073.80847317603 -0.000000000099 -1073.80847318 10 1.068192968594e+03 -7.070349222166e+03 2.640192228350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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 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2.367101 2.403856 2.332435 2.694525 3.013493 2.702047 2.630668 2.745835 2.761276 3.031055 2.918442 2.913795 2.890581 2.900563 2.881370 2.918886 2.854328 2.776332 2.948140 2.766245 2.822098 2.838500 2.678720 2.783090 2.744008 2.770098 2.742665 2.948758 2.706666 2.680760 2.619240 2.773065 2.887854 2.656366 2.590165 2.634336 2.612461 2.668109 2.826560 2.609711 2.567322 2.563962 2.738924 2.644994 2.807553 2.707238 2.833876 2.648660 2.847328 2.654672 2.904585 2.776219 2.863785 2.923819 2.829010 3.329654 3.233410 3.352966 3.663438 3.217985 3.514270 3.930373 3.989699 57.409530 57.405652 57.397103 57.392298 57.404098 57.405981 57.396909 57.401134 57.409016 57.401911 57.402006 57.399610 57.406220 57.393974 57.385412 57.397220 57.396792 57.399521 57.403122 57.392170 57.382358 57.380975 80.069393 80.069872 80.059324 80.084604 1.068192968594D+03 PT44023.300S 2017-05-18T03:59:21.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|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|56 H 1S|2S 1.15937 0.83078 0.82821 0.79498 0.91255 0.92788 1.16329 0.09720 0.05725 0.29026 1.15911 0.83098 0.82102 0.72863 0.92922 1.17136 1.00058 0.07903 0.39519 0.10868 1.15938 0.83089 0.83468 0.72842 0.96447 0.90284 1.15600 0.09655 0.04402 0.33603 1.15937 0.83090 0.83372 0.72807 1.19968 0.91637 0.90920 0.37230 0.06417 0.03728 1.17429 0.81408 0.73527 0.62763 0.92629 0.84942 0.87891 0.17712 0.04969 0.14566 1.17428 0.81408 0.73468 0.63309 0.95302 0.79740 0.90500 0.20751 0.03034 0.14348 1.17424 0.81376 0.76276 0.27033 0.94095 0.84074 0.85618 -0.09922 0.17126 -0.07330 1.17423 0.81376 0.74998 0.43479 0.91068 0.82969 0.92650 -0.13500 0.20524 -0.05701 1.17414 0.81375 0.74162 0.42224 0.92437 0.85464 0.90565 -0.11781 0.24892 -0.13948 1.17426 0.81398 0.75373 0.48999 0.85284 0.84879 0.93643 0.07189 0.24722 0.22948 1.17428 0.81408 0.73259 0.62968 0.93599 0.84112 0.88086 0.21624 0.03772 0.12612 1.17428 0.81409 0.73261 0.63116 0.94656 0.80730 0.90433 0.22624 0.02141 0.13418 1.17430 0.81405 0.74778 0.52237 0.94461 0.79636 0.90682 0.20104 0.24227 0.07018 1.17427 0.81375 0.75578 0.41717 0.91479 0.92301 0.80675 -0.08928 -0.18215 0.14407 1.17434 0.81398 0.74923 0.55598 0.94206 0.77683 0.91029 0.20791 0.23663 0.06273 1.17436 0.81412 0.75299 0.51931 0.92155 0.78074 0.92670 -0.00045 0.23550 0.09975 1.17436 0.81413 0.75232 0.50947 0.91654 0.78801 0.92811 -0.00050 0.24999 0.12171 1.17425 0.81428 0.73607 0.67404 0.95141 0.82234 0.92453 0.23022 0.11009 0.20128 1.17424 0.81429 0.73451 0.68773 0.80907 0.95053 0.94260 0.09742 0.22939 0.21850 1.17424 0.81429 0.73441 0.68926 0.90336 0.95322 0.84578 0.19055 0.23412 0.12123 1.17426 0.81428 0.73616 0.67370 0.92578 0.88008 0.89213 0.19822 0.16544 0.17819 1.17437 0.81393 0.75359 0.53672 0.90405 0.92970 0.79615 0.07865 0.21393 0.22857 1.17437 0.81393 0.75372 0.53753 0.91222 0.92503 0.79255 0.13536 0.17753 0.20304 1.17438 0.81411 0.75590 0.50324 0.91085 0.92602 0.78844 0.08037 0.08419 0.18941 1.17438 0.81411 0.75598 0.50353 0.90434 0.92960 0.79119 0.01435 0.12121 0.21843 1.17438 0.81414 0.75490 0.51885 0.92010 0.91067 0.79509 0.15559 -0.01132 0.21965 0.51891 0.27788 0.52136 0.23655 0.51534 0.23723 0.52550 0.27094 0.51611 0.19501 0.51797 0.28513 0.51962 0.22776 0.51966 0.26711 0.51793 0.23909 0.51737 0.21988 0.51933 0.23504 0.52046 0.25421 0.52049 0.25327 0.51703 0.25510 0.51815 0.28846 0.51689 0.25162 0.51987 0.24490 0.51728 0.28587 0.51638 0.25912 0.51987 0.24417 0.51704 0.28372 0.51634 0.26038 0.51807 0.28938 0.51699 0.25201 0.51693 0.25480 0.51938 0.23143 0.51916 0.23087 0.52113 0.24886 0.52109 0.24837 0.52091 0.24702 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 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 H H -0.061767 -0.223800 -0.053286 -0.051054 -0.378364 -0.392878 0.342304 0.147153 0.171956 -0.418607 -0.388676 -0.392169 -0.419777 0.321862 -0.429971 -0.224571 -0.254126 -0.638522 -0.658299 -0.660449 -0.638241 -0.429645 -0.425281 -0.226899 -0.227125 -0.252042 0.203210 0.242094 0.247429 0.203562 0.288881 0.196902 0.252618 0.213229 0.242981 0.262751 0.245634 0.225334 0.226236 0.227870 0.193393 0.231485 0.235231 0.196849 0.224503 0.235957 0.199240 0.223281 0.192557 0.231000 0.228268 0.249189 0.249970 0.230007 0.230541 0.232073 0.00000 -9.92860 -9.92774 -9.92758 -9.91726 -9.91714 -9.91315 -9.91076 -9.90878 -9.90826 -9.90822 -9.90311 -9.90258 -9.90059 -9.90015 -9.89881 -9.89818 -9.89790 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0.20735 0.20856 0.21245 0.21336 0.21815 0.22058 0.22212 0.22590 0.23191 0.23379 0.23821 0.23994 0.25194 0.25659 0.26461 0.26581 0.27004 0.27213 0.27971 0.28630 0.28829 0.29193 0.29334 0.29693 0.30213 0.30966 0.31434 0.32542 0.32648 0.32921 0.32973 0.33763 0.34146 0.34300 0.34900 0.35191 0.35577 0.36086 0.36819 0.37173 0.37438 0.37578 0.37672 0.37951 0.37999 0.38838 0.39359 0.39698 0.40121 0.40224 0.40744 0.40946 0.41316 0.41788 0.42352 0.42919 0.43932 0.45077 0.45478 0.45826 0.46193 0.46629 0.46859 0.47888 0.49066 0.49329 0.50222 0.51162 0.51712 0.52734 0.53127 0.54283 0.55185 0.56213 0.58128 0.59403 0.60299 0.61027 0.62245 0.63105 0.63517 0.64236 0.64579 0.64795 0.66157 0.67282 0.68290 0.69630 0.71395 0.72066 0.72477 0.74662 0.77603 0.78402 0.79797 0.81112 0.82625 0.84026 0.84707 0.86351 0.87047 0.89709 0.91195 0.91875 0.92772 0.93307 0.93848 0.94046 0.94980 0.95497 0.95527 0.96445 0.97763 0.98646 1.00308 1.01339 1.01882 1.02746 1.03340 1.03914 1.04232 1.05874 1.06269 1.07055 1.08086 1.09327 1.10331 1.11360 1.12401 1.12943 1.13569 1.13693 1.14332 1.16182 1.17371 1.17506 1.19371 1.21657 1.22410 1.22749 1.25368 1.25662 1.26453 1.27004 1.28194 1.29470 1.32521 1.32940 1.36131 1.38809 1.39199 1.47596 1.49644 1.50144 1.50658 1.57994 1.65872 22.29323 22.44255 22.49756 22.52565 22.52683 22.56207 22.56848 22.58925 22.59014 22.59439 22.59610 22.59828 22.61992 22.64615 22.65787 22.66480 22.69014 22.69609 22.71276 22.77042 22.79338 22.81236 31.52774 31.52910 31.53129 31.55538 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 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0.00000 6.98474297e-01 -2.11745840e-01 -2.85871051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7753 -0.5382 -0.7266 1.9924 -145.8928 -153.4009 -152.0705 3.7056 0.4881 -2.4020 4.5619 -2.9461 -1.6158 3.7056 0.4881 -2.4020 -52.8575 -16.0802 46.3926 15.4102 32.8242 13.4207 -24.1044 10.3955 5.4712 -0.7114 -7052.4804 -5007.2911 -2610.8011 201.7480 13.3809 217.7084 69.4322 59.1011 110.9188 -2191.5942 -1653.3445 -1390.7451 -92.5572 42.6765 -19.7620 0 -1073.8084732 4.918E-9 2.488E-5 3.3916579,-2.1903818,-1.2012761,2.7550263,0.3628576,-1.7857988 C01 [X(C22H30N4)] 0.6984743 -0.2117458 -0.2858711 @ 0.000078276 0.000075228 0.000009241 -0.000014694 0.000057334 -0.000005271 -0.000004742 -0.000043211 -0.000016222 -0.000086251 -0.000012360 0.000006815 0.000018152 0.000036499 -0.000004003 -0.000039746 0.000011579 0.000020797 0.000046391 -0.000083520 0.000003954 -0.000035843 0.000021713 -0.000046539 0.000090645 -0.000016114 -0.000004631 -0.000061445 -0.000058543 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0.000026104 -0.000006711 -0.000001506 -0.000000268 0.000010490 -0.000003001 0.000007306 -0.000006950 -0.000001101 0.000001622 -0.000010373 0.000014089 -0.000001015 -0.000000174 0.000005464 0.000009500 -0.000003142 0.000003500 0.000002548 0.000003349 0.000004404 -0.000004552 -0.000004240 0.000006879 -0.000006742 -0.000008585 0.000019580 0.000010196 0.000000335 0.000017631 0.000012801 -0.000005438 0.000001556 -0.000007597 0.000010287 0.000002855 0.000000590 -0.000011740 0.000024852 -0.000017704 0.000005250 -0.000009308 0.000002743 -0.000003777 -0.000009532 -0.000002056 -0.000003285 -0.000040153 -0.000003205 -0.000010798 0.000005289 0.000001088 0.000000320 -0.000004463 -0.000002547 0.000006301 -0.000003366 0.000008168 -0.000007069 -0.000005003 320.2621999999998 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000053090 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2621999999998 0 1 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21533.inp" -scrdir="/scratch/" chk=000053090-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 000053090 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000145 0.000041 0.108004 0.023177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2288.1555546814 320 744 320 95 95 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 C22H30N4 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 0 320.2621999999998 AuxInfo=1/0/N:18,19,20,21,26,24,25,17,16,22,23,15,13,11,12,5,6,10,14,8,9,7,3,4,1,2/E:(1,2,3,4)(6,7)(10,11)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:56NNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s2;s7;s8;s2s9;s3s5;s4s6;s7;s9;s8;s13;s15s16;s3;s3;s4;s4;s14;s14;s22;s23;s24s25;s5;s5;s6;s6;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1802586 0.1369804 0.1093439 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= 23436 NPrTT= 118006 LenC2= 19855 LenP2D= 59513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 304 305 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1073.37840865717 -1073.47039744296 -0.091988785784 -1073.69791153513 -0.227514092173 -1072.91235839386 0.785553141271 -1073.71921061821 -0.806852224354 -1073.80757136141 -0.088360743201 -1073.80830476276 -0.000733401349 -1073.80837906872 -0.000074305956 -1073.80841348298 -0.000034414258 -1073.80850084103 -0.000087358052 -1073.80850906906 -0.000008228036 -1073.80850355373 0.000005515338 -1073.80851025104 -0.000006697318 -1073.80851044762 -0.000000196571 -1073.80851044857 -0.000000000955 -1073.80851044892 -0.000000000355 -1073.80851044898 -0.000000000055 -1073.80851045 17 1.068192636413e+03 -7.070348516244e+03 2.640191814700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 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= 402652300 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= 720000000 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= 2.14D-14 1.00D-09 XBig12= 6.52D+02 1.63D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.52D+02 2.07D+00. 168 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 5.20D-01 5.10D-02. 168 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.26D-04 1.02D-03. 92 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 4.55D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.42D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.14D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 773 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.133 -6.963 211.580 -17.128 16.413 279.440 596.236 -15.955 300.873 -13.804 48.184 550.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12781.800S 2017-05-18T04:53:01.000+02:00 -14.06557 -14.04034 -13.99005 -13.98947 -9.93079 -9.92861 -9.92775 -9.92758 -9.91727 -9.91714 -9.91315 -9.91076 -9.90878 -9.90826 -9.90822 -9.90311 -9.90258 -9.90060 -9.90015 -9.89881 -9.89819 -9.89790 -9.89690 -9.89673 -9.89654 -9.89302 -0.94105 -0.83823 -0.83461 -0.82352 -0.77087 -0.75282 -0.71530 -0.69368 -0.67144 -0.66784 -0.66679 -0.65102 -0.63594 -0.63404 -0.63359 -0.58725 -0.58147 -0.56014 -0.54528 -0.53844 -0.52646 -0.51345 -0.51169 -0.49566 -0.47177 -0.45235 -0.45177 -0.43841 -0.42564 -0.42444 -0.41915 -0.41896 -0.41011 -0.39917 -0.39471 -0.39298 -0.39171 -0.38619 -0.38143 -0.37384 -0.37135 -0.36633 -0.36281 -0.35679 -0.34810 -0.34462 -0.34323 -0.33435 -0.32994 -0.32488 -0.32220 -0.32079 -0.32004 -0.31123 -0.31017 -0.30518 -0.30086 -0.29609 -0.29398 -0.28804 -0.28296 -0.25282 -0.21981 -0.21795 -0.19767 -0.19676 -0.17111 -0.16122 -0.15905 -0.05024 -0.03178 -0.03071 -0.00855 0.03504 0.05432 0.06980 0.07292 0.08222 0.09014 0.09878 0.10294 0.10387 0.10867 0.10929 0.11090 0.11305 0.12018 0.12156 0.12497 0.13038 0.13164 0.13295 0.13874 0.14339 0.14373 0.14559 0.14617 0.14943 0.15175 0.15523 0.16062 0.17035 0.17219 0.17384 0.17702 0.18384 0.18532 0.18890 0.19073 0.19495 0.19825 0.20734 0.20856 0.21243 0.21335 0.21814 0.22058 0.22212 0.22590 0.23191 0.23379 0.23822 0.23994 0.25194 0.25659 0.26460 0.26580 0.27002 0.27211 0.27970 0.28627 0.28829 0.29193 0.29334 0.29692 0.30202 0.30968 0.31434 0.32542 0.32644 0.32922 0.32976 0.33762 0.34146 0.34300 0.34900 0.35192 0.35576 0.36085 0.36819 0.37172 0.37436 0.37578 0.37672 0.37951 0.37996 0.38835 0.39358 0.39697 0.40117 0.40224 0.40740 0.40943 0.41314 0.41785 0.42351 0.42920 0.43927 0.45076 0.45477 0.45823 0.46193 0.46629 0.46857 0.47888 0.49063 0.49329 0.50224 0.51163 0.51713 0.52734 0.53125 0.54283 0.55181 0.56215 0.58127 0.59403 0.60300 0.61028 0.62245 0.63106 0.63518 0.64236 0.64579 0.64793 0.66156 0.67285 0.68293 0.69629 0.71393 0.72065 0.72479 0.74665 0.77601 0.78402 0.79801 0.81110 0.82622 0.84026 0.84708 0.86349 0.87048 0.89709 0.91193 0.91875 0.92771 0.93306 0.93848 0.94044 0.94978 0.95498 0.95526 0.96445 0.97763 0.98645 1.00309 1.01336 1.01880 1.02746 1.03339 1.03914 1.04232 1.05873 1.06268 1.07055 1.08085 1.09325 1.10329 1.11359 1.12402 1.12943 1.13568 1.13692 1.14329 1.16181 1.17370 1.17505 1.19371 1.21656 1.22406 1.22749 1.25368 1.25663 1.26455 1.27002 1.28192 1.29471 1.32521 1.32941 1.36131 1.38808 1.39198 1.47595 1.49644 1.50144 1.50658 1.57996 1.65871 22.29322 22.44255 22.49756 22.52564 22.52682 22.56207 22.56847 22.58925 22.59013 22.59438 22.59610 22.59828 22.61991 22.64615 22.65786 22.66480 22.69014 22.69609 22.71276 22.77042 22.79337 22.81236 31.52773 31.52909 31.53128 31.55538 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 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 H H -0.078648 -0.259457 -0.087490 -0.091755 -0.350449 -0.351887 0.306217 0.121371 0.205765 -0.397796 -0.356605 -0.358484 -0.387146 0.343433 -0.370838 -0.223949 -0.268865 -0.615654 -0.617984 -0.616423 -0.617679 -0.416691 -0.402615 -0.243577 -0.235727 -0.251528 0.207940 0.218925 0.229763 0.195017 0.275516 0.189646 0.238927 0.215034 0.216578 0.258013 0.240317 0.220194 0.220162 0.219815 0.189721 0.232149 0.222425 0.188961 0.223173 0.220026 0.194700 0.222508 0.191774 0.226884 0.220610 0.242364 0.231221 0.223277 0.222130 0.226693 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 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 -0.078648 -0.259457 -0.087490 -0.091755 0.076416 0.072893 0.306217 0.121371 0.205765 -0.122280 0.071967 0.073128 -0.129133 0.343433 -0.130522 -0.003755 -0.048703 0.026030 0.016575 0.020811 0.021590 -0.174327 -0.171394 -0.020300 -0.013597 -0.024835 0.00000 -7.17569760e-01 1.24640863e-01 -2.90541853e-01 3.31133325e+02 -6.96264378e+00 2.11580263e+02 -1.71276609e+01 1.64126071e+01 2.79440415e+02 -7.8456 -6.4873 -0.0004 0.0003 0.0005 3.7415 10.4949 15.3363 18.7913 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 6.4359 14.7774 18.5483 26.3687 27.4937 50.6302 51.3504 74.0035 84.1021 90.0631 104.5195 139.4088 143.2379 161.4895 192.2011 203.8334 208.8129 213.0025 218.0133 222.4957 241.0485 243.5432 265.0136 288.3547 315.4619 330.4213 349.6792 366.1726 380.2997 406.9062 412.3095 424.7386 432.9558 439.9847 465.4450 496.3745 549.5444 551.2563 574.2566 600.2879 604.5133 616.2456 636.9092 642.7458 703.3316 729.4028 754.4842 755.9614 765.4039 769.2221 793.4275 798.5468 807.6211 817.6859 827.3489 851.1155 860.3409 914.5973 919.9091 941.0477 958.5170 972.9597 975.6748 988.3950 990.7913 1002.2956 1010.5520 1027.1593 1031.0216 1032.2809 1032.9820 1037.3389 1057.9913 1069.5356 1079.3160 1084.1564 1086.5355 1091.2316 1098.5999 1114.7215 1120.5563 1138.9286 1141.0113 1146.8661 1160.5768 1171.3389 1186.4342 1190.8018 1191.7909 1201.3636 1244.9862 1254.1763 1256.1298 1263.0061 1267.4333 1289.1471 1298.4930 1306.5557 1311.6488 1315.7976 1332.0201 1342.4226 1365.9664 1374.0418 1377.8749 1400.7842 1405.8310 1420.3242 1421.0716 1436.2462 1442.0142 1443.4629 1452.8169 1459.5890 1461.7310 1462.7905 1465.3699 1467.9054 1468.5518 1474.7740 1475.4722 1475.8612 1479.6279 1481.5414 1483.8477 1485.9333 1488.0861 1550.4559 1573.6604 1584.7437 1615.2775 1625.4035 2848.6683 2854.1640 2856.0791 2864.0910 2872.2928 2887.9483 2916.6937 2930.3824 3019.7010 3020.8336 3026.2786 3027.6135 3035.8235 3039.4125 3055.7048 3067.3255 3078.3579 3079.6662 3083.5541 3084.1827 3118.1980 3124.9734 3126.4019 3138.6251 3141.6736 3149.7848 3158.0710 3163.7652 3169.0412 3221.0194 2.8791 3.6364 2.9777 3.5021 4.0034 3.9217 3.8368 4.2632 3.6045 2.9731 2.1179 2.7544 3.2070 2.7146 2.9826 2.1907 1.4756 1.3308 1.4605 2.7053 2.1640 1.3072 2.4969 3.8030 4.1161 2.8149 2.9877 2.5726 3.7480 2.8646 2.5545 2.8273 2.8724 2.3998 3.2781 3.5709 4.1493 3.9963 6.2602 4.0916 4.5169 6.0697 4.8657 3.4982 1.8025 4.6704 1.6697 1.9518 4.2075 2.0534 1.4206 1.5288 1.8327 1.9931 4.0367 1.2635 1.4093 2.3807 2.2285 1.3696 5.6756 1.3767 1.3553 4.9404 1.3199 3.1666 2.0659 2.3059 2.2778 1.7049 1.4764 1.8184 2.2006 2.5120 1.6257 1.7218 1.6104 1.3945 2.0682 1.7750 2.2452 1.4906 1.5697 1.7097 1.3546 1.0542 1.6662 1.7170 1.3077 2.0178 1.6172 2.0381 1.6919 2.3296 2.4644 1.4327 1.6896 1.3092 1.8278 1.3769 1.6181 1.6259 2.6098 6.9779 1.3859 1.4876 4.1002 1.1414 1.1517 2.3476 1.1594 1.1583 4.1676 1.0642 1.0555 1.0630 1.0689 1.7500 1.3179 1.0591 1.0690 1.0614 1.0865 2.8335 1.0689 1.0568 1.0756 5.8834 6.2052 6.6191 6.1700 7.7142 1.0573 1.0566 1.0637 1.0579 1.0629 1.0683 1.0690 1.0678 1.0731 1.0729 1.0730 1.0730 1.0863 1.0876 1.0936 1.0928 1.1008 1.1006 1.1005 1.1004 1.0848 1.0868 1.0854 1.0926 1.0903 1.0952 1.0955 1.1008 1.0987 1.0970 0.0001 0.0005 0.0006 0.0014 0.0018 0.0059 0.0060 0.0138 0.0150 0.0142 0.0136 0.0315 0.0388 0.0417 0.0649 0.0536 0.0379 0.0356 0.0409 0.0789 0.0741 0.0457 0.1033 0.1863 0.2413 0.1811 0.2152 0.2032 0.3194 0.2794 0.2559 0.3005 0.3172 0.2737 0.4184 0.5184 0.7383 0.7155 1.2163 0.8687 0.9725 1.3581 1.1629 0.8515 0.5254 1.4640 0.5600 0.6572 1.4523 0.7159 0.5269 0.5744 0.7043 0.7851 1.6280 0.5393 0.6146 1.1733 1.1111 0.7146 3.0723 0.7678 0.7601 2.8436 0.7634 1.8743 1.2430 1.4334 1.4266 1.0704 0.9282 1.1528 1.4513 1.6930 1.1158 1.1924 1.1202 0.9783 1.4707 1.2995 1.6610 1.1392 1.2041 1.3249 1.0750 0.8522 1.3818 1.4345 1.0944 1.7158 1.4768 1.8888 1.5729 2.1895 2.3325 1.4028 1.6784 1.3168 1.8528 1.4045 1.6915 1.7263 2.8690 7.7620 1.5503 1.7197 4.7744 1.3566 1.3703 2.8532 1.4205 1.4220 5.1827 1.3358 1.3288 1.3401 1.3523 2.2217 1.6746 1.3572 1.3712 1.3621 1.4015 3.6644 1.3866 1.3748 1.4033 8.3329 9.0537 9.7942 9.4848 12.0078 5.0550 5.0713 5.1122 5.1131 5.1665 5.2495 5.3580 5.4023 5.7654 5.7687 5.7900 5.7949 5.8988 5.9194 6.0163 6.0580 6.1459 6.1504 6.1652 6.1672 6.2146 6.2530 6.2508 6.3415 6.3402 6.4016 6.4371 6.4918 6.5009 6.7059 0.3453 0.1548 0.2922 0.2191 0.2268 0.5958 0.1337 0.7596 0.1793 0.0989 1.0401 0.1789 1.6261 2.1987 0.0360 0.1911 1.0668 0.7404 0.1732 3.8970 0.6142 1.1134 2.3895 0.2531 3.9592 1.4785 10.9581 3.8170 2.0845 0.2918 1.8467 5.8696 5.2418 0.3540 4.7629 7.8564 1.0494 4.9621 5.2778 7.4291 2.8794 0.6101 8.8514 6.0580 45.4562 1.0403 112.0440 8.3701 8.1565 50.8030 3.9319 5.5228 20.5895 7.7951 19.3135 0.1168 0.5572 7.1451 2.1002 2.4324 9.2125 0.6877 0.3232 0.5451 0.6675 0.6152 15.2107 3.1305 25.6703 63.4565 10.9822 31.8023 21.6190 27.5819 13.5074 0.7854 7.8529 9.4503 18.6489 12.3117 4.7830 1.3029 1.5913 4.5176 29.2493 0.0892 35.0066 9.0027 3.1950 18.0487 14.1205 6.0509 15.8027 5.2749 8.4136 3.5439 2.1284 0.9216 36.4706 0.8819 6.9527 0.3680 0.5797 0.1112 0.3991 6.1793 19.0480 3.9169 3.7268 10.7694 4.5063 1.6742 23.9262 6.2820 3.0047 17.3913 9.7573 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