Gaussian 09 GINC-KIMIK2072 CBGUSER 000178135 EM64L-G09RevD.01 14-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 376.2823999999997 0 1 AuxInfo=1/0/N:20,18,19,15,16,27,28,23,24,25,29,8,9,14,10,11,13,12,7,22,21,26,17,30,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1/rA:58O1O1NNN2NCCCCCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s3s8;s3s9;s7;s3;s13;s12;s12;s1s4s14;s15;s16;s18s19;s4;;s21;s21;;s5s22s25;s22s23;s22s24;s25;s2s6s29;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s4;s25;s25;s23;s24;s29;s29;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28064.inp" -scrdir="/scratch/" chk=000178135.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 000178135 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 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 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 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 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 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 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 25 27 28 29 29 29 17 30 10 11 13 17 21 49 6 26 30 58 8 9 12 31 10 32 33 11 34 35 36 37 38 39 15 16 14 40 41 17 42 43 18 44 19 45 20 46 20 47 48 23 24 26 27 28 27 52 28 53 26 29 50 51 56 57 30 54 55 1.2266 1.2306 1.4693 1.4693 1.463 1.3921 1.4151 1.0178 1.3544 1.2979 1.3759 1.015 1.5366 1.5366 1.5166 1.0999 1.531 1.097 1.0956 1.531 1.0972 1.0986 1.0981 1.097 1.0926 1.0977 1.3937 1.3935 1.5254 1.0975 1.0983 1.523 1.0968 1.0943 1.3949 1.0867 1.3949 1.0837 1.3947 1.0861 1.3949 1.0862 1.0861 1.3849 1.3849 1.4894 1.3948 1.3948 1.3949 1.0798 1.3949 1.0865 1.5116 1.5107 1.0942 1.0965 1.0865 1.0868 1.5034 1.0948 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 10 11 17 17 21 6 5 5 30 8 8 8 9 9 12 7 7 7 10 10 32 7 7 7 11 11 34 3 3 3 8 8 36 3 3 3 9 9 38 7 7 15 3 3 3 14 14 40 13 13 13 17 17 42 12 12 18 12 12 19 1 1 4 15 15 20 16 16 20 18 18 19 4 4 23 26 26 27 21 21 27 21 21 28 26 26 26 29 29 50 5 5 22 22 22 23 22 22 24 25 25 25 30 30 54 2 2 6 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 11 13 13 21 49 49 26 30 58 58 9 12 31 12 31 31 10 32 33 32 33 33 11 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 15 16 16 14 40 41 40 41 41 17 42 43 42 43 43 18 44 44 19 45 45 4 14 14 20 46 46 20 47 47 19 48 48 23 24 24 27 28 28 27 52 52 28 53 53 29 50 51 50 51 51 22 25 25 23 56 56 24 57 57 30 54 55 54 55 55 6 29 29 111.2212 110.4521 110.4596 127.5572 117.3726 115.0702 118.4074 125.488 114.352 120.122 109.8444 112.3087 106.6714 112.2592 107.9576 107.5213 111.1144 110.4099 112.0423 109.5159 106.518 107.0781 111.1071 110.1028 110.1089 109.3711 109.5451 106.4944 111.1707 110.9043 109.7939 109.5488 108.099 107.2022 111.1575 112.3155 111.2115 104.1553 109.8635 107.8632 119.9194 119.9147 120.1659 110.3454 109.6707 111.1332 108.6518 110.0416 106.9063 112.4741 110.5858 112.3453 108.5347 103.9984 108.6136 119.9168 120.7925 119.2905 119.9208 122.9513 117.1021 127.3971 122.056 110.5469 119.9992 120.0066 119.9942 119.9939 120.0464 119.9584 120.0034 120.0007 119.9958 119.3171 119.2557 121.4273 120.0129 119.9768 120.0102 119.2941 125.1091 115.5963 119.2879 121.2995 119.4125 109.1395 111.3553 107.7511 109.5082 110.4492 108.6239 119.1269 122.129 118.6976 119.9872 121.5284 118.4761 119.9933 121.2275 118.7778 110.3379 110.2124 110.7466 109.3787 107.6807 108.421 123.1212 121.4387 115.3274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 21 21 49 49 17 17 49 49 26 26 6 6 5 5 58 58 9 9 9 12 12 12 31 31 31 8 8 8 12 12 12 31 31 31 8 8 9 9 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 16 16 7 7 15 15 3 3 3 40 40 40 41 41 41 13 13 42 42 43 43 12 12 44 44 12 12 45 45 15 15 46 46 16 16 47 47 4 4 24 24 4 4 23 23 27 27 28 28 26 26 28 28 26 26 27 27 21 21 52 52 21 21 53 53 29 29 50 50 51 51 26 26 26 50 50 50 51 51 51 25 25 54 54 55 55 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 6 6 26 26 30 30 30 30 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 8 36 37 8 36 37 9 38 39 9 38 39 14 40 41 14 40 41 1 14 1 14 23 24 23 24 30 58 22 25 2 29 2 29 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 15 16 15 16 15 16 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 18 44 18 44 19 45 19 45 17 42 43 17 42 43 17 42 43 1 4 1 4 1 4 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 27 52 27 52 28 53 28 53 5 25 5 25 23 56 23 56 24 57 24 57 22 56 22 56 22 57 22 57 5 22 5 22 5 22 30 54 55 30 54 55 30 54 55 2 6 2 6 2 6 59.3369 -62.8061 178.9044 -177.6377 60.2193 -58.0702 -59.3554 -175.6066 63.3979 177.6236 61.3724 -59.6231 177.7647 58.1088 -59.8784 -58.7676 -178.4236 63.5892 -0.0231 179.9987 179.9282 -0.05 -0.0001 -179.9905 -179.9524 0.0573 -14.7881 167.4668 179.8244 -2.6899 -179.7905 -3.6052 -2.1656 174.0197 52.7885 174.5097 -66.2344 178.4765 -59.8024 59.4535 -63.9704 57.7507 177.0067 -52.8094 -174.1339 68.7387 -178.5256 60.1499 -56.9775 63.1401 -58.1844 -175.3118 145.6319 -34.3567 -90.0065 90.005 28.5853 -151.4033 -56.3184 66.6075 -176.8909 -178.5596 -55.6337 60.8679 65.9667 -171.1073 -54.6058 56.3601 177.5255 -67.1668 178.1123 -60.7222 54.5855 -65.5171 55.6484 170.9561 -179.9759 0.1579 0.0126 -179.8535 179.9868 -1.9167 -0.0018 178.0947 179.4221 -59.0546 62.4808 -60.3078 61.2156 -177.249 56.4259 177.9493 -60.5153 0.0187 179.9983 -122.6663 57.3133 121.8325 -58.188 -0.0154 -179.9426 179.8528 -0.0744 -0.0064 179.5713 -178.212 1.3656 0.0073 -179.8878 179.9345 0.0394 0.0036 179.8987 -179.5744 0.3207 -179.9863 0.2736 0.0038 -179.7363 179.9942 0.0848 0.0041 -179.9054 147.5671 -30.0056 -32.3829 150.0445 -179.9473 -1.0144 0.0026 178.9356 179.9553 -0.4781 0.0054 179.5719 -0.0071 -178.9725 179.7571 0.7918 -0.0087 -179.5858 179.9025 0.3254 34.7308 -147.7731 155.744 -26.7599 -85.2299 92.2662 -48.6458 -169.5472 70.4828 -170.7788 68.3198 -51.6502 69.6377 -51.2638 -171.2337 -147.7268 36.0176 -26.3289 157.4155 91.2975 -84.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 17765 LenP2D= 54312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.97D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00195 0.00240 0.00461 0.00570 0.00598 0.00850 0.00905 0.01028 0.01177 0.01243 0.01481 0.01597 0.01696 0.01778 0.01790 0.01809 0.01993 0.02051 0.02097 0.02150 0.02154 0.02156 0.02157 0.02158 0.02160 0.02163 0.02166 0.02181 0.02199 0.02213 0.02218 0.02236 0.02247 0.02270 0.02467 0.02795 0.03228 0.03702 0.03901 0.04072 0.04205 0.04357 0.04434 0.04566 0.04623 0.04949 0.04991 0.05185 0.05466 0.05623 0.05677 0.05721 0.05912 0.06125 0.06165 0.07398 0.07996 0.08091 0.08831 0.09061 0.09113 0.09228 0.09283 0.09316 0.09463 0.09560 0.09601 0.12213 0.12406 0.12743 0.12855 0.13422 0.14788 0.15781 0.15937 0.15977 0.15988 0.15998 0.16001 0.16002 0.16012 0.16020 0.16026 0.16183 0.16322 0.18582 0.20499 0.20843 0.21842 0.21978 0.22001 0.22020 0.22423 0.22917 0.23160 0.23314 0.23491 0.23794 0.24435 0.24807 0.24909 0.24992 0.25390 0.26536 0.27749 0.27990 0.28021 0.29373 0.29597 0.30089 0.30261 0.30838 0.31296 0.31565 0.33047 0.33533 0.33710 0.33825 0.33857 0.33940 0.33964 0.33997 0.34011 0.34023 0.34033 0.34100 0.34121 0.34188 0.34265 0.34296 0.34371 0.34459 0.34660 0.35042 0.35096 0.35180 0.35214 0.35235 0.35260 0.35264 0.35358 0.35594 0.35776 0.36924 0.38516 0.39776 0.42202 0.42702 0.42882 0.43628 0.44588 0.44855 0.45165 0.45696 0.46233 0.46506 0.46608 0.46854 0.47248 0.47675 0.47800 0.48804 0.50328 0.56555 0.64638 0.89274 0.91392 RFO step: Lambda=-1.85543876D-08. 1 2 3 0.00257151 0.00000658 0.00000000 0.00000098 0.00000001 0.00000001 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 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.39321 2.38825 2.80911 2.80596 2.79987 2.64386 2.68566 1.93322 2.65372 2.51259 2.64467 1.93177 2.93650 2.93628 2.88504 2.09997 2.91202 2.09129 2.09113 2.91282 2.09155 2.09120 2.12241 2.08954 2.08875 2.12413 2.68021 2.68506 2.91722 2.08703 2.11741 2.89895 2.09460 2.09175 2.67217 2.07405 2.66805 2.07281 2.67056 2.07138 2.67384 2.07153 2.07081 2.68198 2.69299 2.79708 2.68680 2.69617 2.66267 2.06174 2.64567 2.07515 2.88202 2.92239 2.08241 2.09815 2.06906 2.06637 2.87984 2.08198 2.09456 1.93156 1.95081 1.97389 2.25175 2.02005 2.01125 2.04574 2.23351 1.98596 2.05573 1.89631 1.96602 1.87458 1.96416 1.87449 1.88396 1.93949 1.92048 1.91274 1.91377 1.89899 1.87718 1.94132 1.91985 1.91109 1.91413 1.89909 1.87712 1.94010 1.93900 1.89004 1.90297 1.91845 1.87203 1.94243 1.90339 1.93314 1.90679 1.90638 1.87014 2.10682 2.11426 2.06210 1.95794 1.89435 1.95754 1.87059 1.91314 1.86578 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0.00014 0.00011 0.00012 0.00016 0.00013 0.00014 0.00018 0.00015 0.00016 -0.00014 -0.00015 -0.00022 -0.00014 -0.00015 -0.00022 -0.00022 -0.00023 -0.00029 -0.00073 -0.00069 -0.00075 -0.00071 -0.00070 -0.00065 -0.00001 0.00001 -0.00001 0.00003 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00010 0.00018 0.00012 0.00011 0.00019 0.00013 0.00015 0.00022 0.00017 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00183 -0.00181 -0.00198 -0.00174 -0.00172 -0.00189 -0.00189 -0.00187 -0.00204 0.00231 0.00237 0.00233 0.00240 0.00224 0.00231 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00009 0.00008 -0.00002 -0.00010 -0.00008 -0.00016 0.00095 0.00107 0.00098 0.00110 -0.00002 -0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00006 0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00009 0.00010 -0.00027 -0.00040 -0.00026 -0.00039 -0.00035 -0.00048 0.00034 0.00028 0.00037 0.00030 0.00024 0.00033 0.00039 0.00032 0.00041 -0.00015 -0.00021 -0.00015 -0.00020 -0.00019 -0.00024 2.39325 2.38823 2.80905 2.80592 2.79974 2.64383 2.68563 1.93322 2.65367 2.51261 2.64468 1.93178 2.93655 2.93628 2.88498 2.09996 2.91204 2.09128 2.09113 2.91284 2.09155 2.09120 2.12240 2.08953 2.08875 2.12411 2.68023 2.68501 2.91736 2.08702 2.11742 2.89882 2.09456 2.09176 2.67215 2.07404 2.66806 2.07281 2.67058 2.07138 2.67383 2.07153 2.07080 2.68199 2.69299 2.79707 2.68681 2.69618 2.66264 2.06174 2.64565 2.07515 2.88199 2.92239 2.08241 2.09815 2.06905 2.06637 2.87979 2.08199 2.09456 1.93159 1.95106 1.97396 2.25173 2.02006 2.01126 2.04575 2.23355 1.98596 2.05569 1.89627 1.96602 1.87453 1.96420 1.87450 1.88400 1.93947 1.92046 1.91273 1.91377 1.89902 1.87721 1.94122 1.91988 1.91111 1.91416 1.89907 1.87714 1.94008 1.93904 1.89008 1.90295 1.91841 1.87203 1.94245 1.90341 1.93316 1.90685 1.90632 1.87009 2.10676 2.11429 2.06213 1.95792 1.89446 1.95763 1.87054 1.91308 1.86570 1.94726 1.87175 1.94740 1.89081 1.93238 1.87066 2.11428 2.08012 2.08879 2.11115 2.09016 2.08187 2.15322 2.13929 1.99043 2.09593 2.09248 2.09478 2.09904 2.09159 2.09255 2.08384 2.10000 2.09934 2.15430 2.04979 2.07909 2.12904 2.10107 2.05296 2.08593 2.08255 2.11470 2.10725 2.08980 2.08614 1.94275 1.94190 1.88865 1.91162 1.91473 1.86222 2.03956 2.11606 2.12649 2.12987 2.09986 2.05338 2.11126 2.06690 2.10502 1.95664 1.94885 1.92384 1.89015 1.87115 1.86942 2.11441 2.18687 1.98075 1.03476 -1.08772 -3.13933 -3.03112 1.12960 -0.92202 -1.03101 -3.13593 1.09331 3.04756 0.94264 -1.11130 2.83555 0.77194 -1.28553 -1.25343 2.96615 0.90868 0.03188 -3.08672 -3.12830 0.03629 -0.01535 3.12805 -3.13843 0.00497 -0.30083 2.98075 -3.12672 -0.03393 -3.07475 0.01786 -0.07797 3.01463 0.94465 3.06770 -1.15474 3.13313 -1.02700 1.03374 -1.07789 1.04515 3.10590 -0.94069 -3.06502 1.15882 -3.13024 1.02862 -1.03073 1.08188 -1.04245 -3.10179 2.07131 -1.07061 -2.06079 1.08047 0.00470 -3.13723 -1.00574 1.13766 -3.09808 -3.13268 -0.98929 1.05816 1.10176 -3.03803 -0.99059 0.99847 3.10136 -1.14139 3.12612 -1.05416 0.98627 -1.10814 0.99475 3.03519 3.14046 -0.00130 -0.00081 3.14061 -3.14056 0.00219 0.00071 -3.13973 -2.88478 -0.81687 1.22669 -0.80706 1.26085 -2.97878 1.21163 -3.00365 -0.96009 0.61894 -2.54544 -1.43754 1.68126 2.79905 -0.36533 0.00026 3.14152 -3.14116 0.00010 -0.00005 -3.14094 3.14039 -0.00050 0.00041 3.14125 -3.14085 -0.00001 -0.00052 -3.14136 3.14037 -0.00047 -3.13631 0.00549 0.00345 -3.13794 3.13855 -0.00128 -0.00132 -3.14114 2.98813 -0.10434 -0.13667 3.05404 -3.12576 0.00218 -0.00051 3.12743 3.12822 -0.01275 0.00270 -3.13827 -0.00256 -3.13085 3.13883 0.01054 -0.00181 3.13915 3.13802 -0.00421 0.57375 -2.61910 2.71121 -0.48164 -1.53152 1.55882 -0.80391 -2.92852 1.27898 -2.95872 1.19984 -0.87584 1.28595 -0.83867 -2.91435 -2.65469 0.53828 -0.49680 2.69617 1.51496 -1.57527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.016454 0.002571 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.390375e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 25 27 28 29 29 29 17 30 10 11 13 17 21 49 6 26 30 58 8 9 12 31 10 32 33 11 34 35 36 37 38 39 15 16 14 40 41 17 42 43 18 44 19 45 20 46 20 47 48 23 24 26 27 28 27 52 28 53 26 29 50 51 56 57 30 54 55 1.2664 1.2638 1.4865 1.4849 1.4816 1.3991 1.4212 1.023 1.4043 1.3296 1.3995 1.0223 1.5539 1.5538 1.5267 1.1113 1.541 1.1067 1.1066 1.5414 1.1068 1.1066 1.1231 1.1057 1.1053 1.124 1.4183 1.4209 1.5437 1.1044 1.1205 1.5341 1.1084 1.1069 1.4141 1.0975 1.4119 1.0969 1.4132 1.0961 1.4149 1.0962 1.0958 1.4192 1.4251 1.4802 1.4218 1.4268 1.409 1.091 1.4 1.0981 1.5251 1.5465 1.102 1.1103 1.0949 1.0935 1.5239 1.1017 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 10 11 17 17 21 6 5 5 30 8 8 8 9 9 12 7 7 7 10 10 32 7 7 7 11 11 34 3 3 3 8 8 36 3 3 3 9 9 38 7 7 15 3 3 3 14 14 40 13 13 13 17 17 42 12 12 18 12 12 19 1 1 4 15 15 20 16 16 20 18 18 19 4 4 23 26 26 27 21 21 27 21 21 28 26 26 26 29 29 50 5 5 22 22 22 23 22 22 24 25 25 25 30 30 54 2 2 6 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 11 13 13 21 49 49 26 30 58 58 9 12 31 12 31 31 10 32 33 32 33 33 11 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 15 16 16 14 40 41 40 41 41 17 42 43 42 43 43 18 44 44 19 45 45 4 14 14 20 46 46 20 47 47 19 48 48 23 24 24 27 28 28 27 52 52 28 53 53 29 50 51 50 51 51 22 25 25 23 56 56 24 57 57 30 54 55 54 55 55 6 29 29 110.6704 111.773 113.0954 129.0157 115.7405 115.2359 117.2123 127.9704 113.7871 117.7845 108.6504 112.6445 107.4057 112.5379 107.4006 107.9431 111.1245 110.0354 109.592 109.6508 108.8042 107.5546 111.2293 109.9991 109.4972 109.6714 108.81 107.5511 111.1598 111.0964 108.2916 109.0321 109.919 107.2594 111.2933 109.056 110.761 109.2509 109.2276 107.1509 120.7122 121.1385 118.1494 112.1815 108.5385 112.1589 107.1768 109.6149 106.9011 111.5773 107.2435 111.5845 108.3309 110.7026 107.1859 121.14 119.1816 119.6783 120.9611 119.7576 119.2813 123.3709 122.5826 114.0327 120.0885 119.89 120.0215 120.2662 119.839 119.8948 119.3948 120.3205 120.2847 123.4323 117.4433 119.1243 121.9827 120.3833 117.6273 119.5145 119.3225 121.163 120.736 119.7376 119.5263 111.306 111.2626 108.2132 109.5305 109.7045 106.7008 116.8601 121.2401 121.8388 122.0316 120.313 117.651 120.9659 118.4261 120.6079 112.1033 111.6641 110.2274 108.2954 107.2097 107.1124 121.1478 125.2989 113.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 21 21 49 49 17 17 49 49 26 26 6 6 5 5 58 58 9 9 9 12 12 12 31 31 31 8 8 8 12 12 12 31 31 31 8 8 9 9 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 16 16 7 7 15 15 3 3 3 40 40 40 41 41 41 13 13 42 42 43 43 12 12 44 44 12 12 45 45 15 15 46 46 16 16 47 47 4 4 24 24 4 4 23 23 27 27 28 28 26 26 28 28 26 26 27 27 21 21 52 52 21 21 53 53 29 29 50 50 51 51 26 26 26 50 50 50 51 51 51 25 25 54 54 55 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 29 29 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 6 6 26 26 30 30 30 30 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 8 36 37 8 36 37 9 38 39 9 38 39 14 40 41 14 40 41 1 14 1 14 23 24 23 24 30 58 22 25 2 29 2 29 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 15 16 15 16 15 16 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 18 44 18 44 19 45 19 45 17 42 43 17 42 43 17 42 43 1 4 1 4 1 4 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 27 52 27 52 28 53 28 53 5 25 5 25 23 56 23 56 24 57 24 57 22 56 22 56 22 57 22 57 5 22 5 22 5 22 30 54 55 30 54 55 30 54 55 2 6 2 6 2 59.2894 -62.3199 -179.866 -173.6864 64.7043 -52.8418 -59.0703 -179.668 62.648 174.6391 54.0414 -63.6426 162.5692 44.3333 -73.5489 -71.7296 170.0345 52.1523 1.8498 -176.8292 -179.232 2.089 -0.8974 179.21 -179.8201 0.2872 -17.2441 170.7767 -179.157 -1.9464 -176.1651 1.0254 -4.4629 172.7276 54.1169 175.7602 -66.1685 179.5063 -58.8504 59.2209 -61.769 59.8743 177.9456 -53.8893 -175.6039 66.4079 -179.3411 58.9444 -59.0439 61.9999 -59.7147 -177.7029 118.7195 -61.302 -118.0315 61.9469 0.3093 -179.7123 -57.6239 65.1823 -177.5063 -179.4915 -56.6853 60.6262 63.1268 -174.0669 -56.7555 57.2021 177.685 -65.4036 179.1073 -60.4099 56.5016 -63.5003 56.9826 173.894 179.9334 -0.0752 -0.0457 179.9457 -179.9391 0.127 0.0399 -179.894 -165.1805 -46.6994 70.3978 -46.1412 72.34 -170.5629 69.5295 -171.9894 -54.8922 35.3305 -145.9787 -82.4987 96.1921 160.2454 -21.0639 0.0143 179.9952 -179.977 0.0039 -0.0027 -179.9627 179.9315 -0.0285 0.0238 179.9823 -179.9571 0.0014 -0.0295 -179.988 179.9304 -0.028 -179.6983 0.3138 0.1926 -179.7953 179.8265 -0.0677 -0.0709 -179.9651 171.1531 -6.0396 -7.8866 174.9208 -179.0911 0.1254 -0.0262 179.1903 179.2317 -0.7317 0.1511 -179.8123 -0.1455 -179.3819 179.8422 0.6058 -0.1039 179.8587 179.7905 -0.2469 32.8889 -150.0405 155.3554 -27.5739 -87.7296 89.3411 -46.0798 -167.8079 73.2591 -169.5395 68.7323 -50.2007 73.6576 -48.0706 -167.0036 -152.0935 30.8527 -28.456 154.4902 86.8117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2823999999997 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 1 -4.0708 1.8587 0.9443 4.5737 -234.6949 -173.6947 -171.2978 -4.6355 -0.0574 -1.7054 -41.4658 19.5345 21.9313 -4.6355 -0.0574 -1.7054 -852.3943 15.5410 -0.4688 64.4756 -9.5487 -14.3640 -3.6818 5.7924 -7.8443 -25.9260 -55788.3704 -1291.2605 -704.1112 -915.8800 -541.9774 127.7133 -1.1429 -27.4872 7.0644 -7467.7550 -6980.7411 -332.6985 -132.7760 -27.2948 -11.8170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2823999999997 AuxInfo=1/0/N:20,18,19,15,16,27,28,23,24,25,29,8,9,14,10,11,13,12,7,22,21,26,17,30,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1/rA:58O1O1NNN2NCCCCCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s3s8;s3s9;s7;s3;s13;s12;s12;s1s4s14;s15;s16;s18s19;s4;;s21;s21;;s5s22s25;s22s23;s22s24;s25;s2s6s29;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s4;s25;s25;s23;s24;s29;s29;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9333059 0.0277210 0.0273323 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= 304 304 304 304 304 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 17459 LenP2D= 53321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.89D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 302 302 302 302 303 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1298.49213918683 -1298.41110801854 0.081031168298 -1298.86608637900 -0.454978360463 -1298.93005706925 -0.063970690248 -1299.06423902152 -0.134181952277 -1299.06813744521 -0.003898423690 -1299.06940417127 -0.001266726056 -1299.06962643121 -0.000222259940 -1299.06964499764 -0.000018566429 -1299.06978449187 -0.000139494229 -1299.06979373217 -0.000009240303 -1299.06978908721 0.000004644961 -1299.06979499429 -0.000005907082 -1299.06979517273 -0.000000178436 -1299.06979517690 -0.000000004175 -1299.06979517704 -0.000000000134 -1299.06979517703 0.000000000006 -1299.06979517710 -0.000000000071 -1299.06979518 18 1.294555964469e+03 -8.044401124909e+03 2.941002257708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. -1.60159449e+00 7.31279730e-01 3.71506781e-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 57 58 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 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 0.019665538 -0.048776083 0.008871135 0.052078339 0.003871376 -0.005921592 0.001922532 0.005337218 -0.005400110 0.009714360 0.002136907 0.000863816 -0.025718077 0.022700197 -0.017683822 0.017900316 0.001263678 -0.006821183 -0.005462594 -0.002779682 -0.004195149 0.006660865 -0.002517541 0.000318796 -0.002192248 -0.002223394 0.002134445 -0.008172796 0.002290952 -0.006757473 -0.015271834 0.011868995 -0.007438566 0.023648184 -0.011348693 0.001272014 0.005669441 0.006676005 -0.007563058 0.009603566 -0.004581260 0.001654072 -0.003673772 0.002659469 0.008552039 -0.006637025 0.005429653 -0.012231125 -0.024420123 0.041613417 -0.012353232 -0.005675019 0.003753716 0.009753122 -0.004491066 0.002104854 -0.008285877 -0.013551481 0.005014174 -0.002167053 -0.035807558 -0.008821965 -0.000766165 0.036697821 0.003085163 -0.000087498 0.022915176 -0.026955869 0.004990554 0.011116698 0.017195548 -0.002258896 -0.009482577 0.001474303 0.000541509 -0.027782531 -0.016444456 0.011142537 -0.005034377 -0.004491137 0.002065003 -0.007687294 0.015407796 -0.003890977 -0.000257792 -0.005204401 0.002301660 -0.013477170 -0.005918242 0.013787660 0.001835911 -0.001947130 0.007333458 -0.004485188 -0.004470765 0.001007498 -0.001315889 0.004919685 -0.004509658 -0.001377484 0.003999675 0.005373022 -0.000263542 0.000749029 -0.005727953 0.001102819 -0.007425543 0.013431273 0.005112824 -0.003242564 -0.004016252 0.009485346 0.000575827 -0.002117890 0.001574831 -0.006034850 0.014272480 0.000028627 -0.003610608 -0.003187556 0.004106244 -0.005880558 0.010932752 -0.005033033 0.003969309 -0.004812620 -0.006486891 0.006286657 0.003340528 0.004177652 -0.001957612 0.005626468 0.006629405 -0.004330170 -0.002902703 -0.003975967 0.001903624 0.005342040 -0.002788949 0.000561879 -0.006214715 -0.006471105 0.002340907 -0.000710880 -0.004540919 0.001985091 -0.000825876 -0.005162279 -0.003738353 0.000904007 0.001886186 -0.008950978 -0.002439117 -0.012500256 -0.000391181 -0.000807108 -0.004592925 0.005559189 -0.000829283 0.005909586 0.000612832 0.002283594 -0.001288493 0.004228417 0.006030223 0.003782398 -0.004028125 0.001091333 0.006154686 0.001628838 -0.000530205 0.005698903 0.002866782 -0.001763447 0.052078339 0.010987892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.10345813387 -1299.10347811310 -0.000019979233 -1299.10347804966 0.000000063446 -1299.10347816279 -0.000000113137 -1299.10347818680 -0.000000024008 -1299.10347819010 -0.000000003303 -1299.10347819044 -0.000000000336 -1299.10347819042 0.000000000020 -1299.10347819049 -0.000000000070 -1299.10347819 9 1.292591217198e+03 -7.951770552919e+03 2.895845574252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.749410 -18.746624 -14.062685 -14.056770 -14.042797 -13.991269 -10.018264 -10.011792 -9.967148 -9.959547 -9.927110 -9.926998 -9.924037 -9.923211 -9.921514 -9.921323 -9.918495 -9.918348 -9.917919 -9.915034 -9.911465 -9.910293 -9.907467 -9.905014 -9.904925 -9.903829 -9.902522 -9.901763 -9.894899 -9.892724 -0.967361 -0.963072 -0.922811 -0.876214 -0.845474 -0.799009 -0.777562 -0.771208 -0.737568 -0.736637 -0.712777 -0.691175 -0.685680 -0.682321 -0.671917 -0.663557 -0.628983 -0.612440 -0.595117 -0.580414 -0.567630 -0.565445 -0.550054 -0.543222 -0.526196 -0.520833 -0.514189 -0.497925 -0.493167 -0.466347 -0.463591 -0.454374 -0.448406 -0.437036 -0.432698 -0.417915 -0.412256 -0.410612 -0.405832 -0.404002 -0.401872 -0.394225 -0.393157 -0.385761 -0.383365 -0.379982 -0.375064 -0.371693 -0.371294 -0.364308 -0.362529 -0.357826 -0.352915 -0.345573 -0.341526 -0.341352 -0.331068 -0.326895 -0.318014 -0.313972 -0.313209 -0.307520 -0.305625 -0.302698 -0.299234 -0.283186 -0.281327 -0.277065 -0.270118 -0.252960 -0.238643 -0.230390 -0.224106 -0.216398 -0.214742 -0.206000 -0.190935 -0.169227 -0.091253 -0.048396 -0.046978 -0.036859 -0.033988 -0.021497 0.012982 0.033419 0.063754 0.069539 0.075070 0.085156 0.085951 0.093555 0.095025 0.097050 0.099811 0.102084 0.103823 0.106045 0.108431 0.110422 0.126108 0.128058 0.130765 0.133030 0.135897 0.138432 0.139436 0.145881 0.147547 0.152204 0.156159 0.158449 0.159419 0.159691 0.164764 0.169941 0.173763 0.181273 0.183389 0.185554 0.191832 0.194913 0.197173 0.201163 0.201944 0.207454 0.212253 0.214611 0.216179 0.221416 0.227390 0.231437 0.236342 0.237813 0.244224 0.248552 0.250982 0.255393 0.258776 0.262942 0.266201 0.271116 0.278924 0.281950 0.288762 0.290152 0.295915 0.299253 0.303095 0.306001 0.311347 0.313205 0.321379 0.324774 0.326677 0.332979 0.336480 0.338963 0.342956 0.346444 0.347531 0.348297 0.349243 0.356207 0.357721 0.362568 0.365897 0.369661 0.371538 0.375285 0.377726 0.385192 0.394181 0.399561 0.400717 0.403126 0.405503 0.408435 0.414071 0.419602 0.427395 0.428537 0.433051 0.434979 0.440915 0.444621 0.448912 0.455128 0.462946 0.469022 0.473865 0.476497 0.487139 0.487639 0.491445 0.493619 0.498323 0.505962 0.509836 0.516101 0.526038 0.530043 0.535474 0.542177 0.560369 0.566173 0.572281 0.592371 0.602026 0.606547 0.611747 0.616346 0.619007 0.628624 0.640648 0.641911 0.647398 0.652104 0.660511 0.679277 0.691617 0.704263 0.709114 0.717469 0.727389 0.762534 0.768967 0.782561 0.786009 0.788780 0.803569 0.815456 0.829041 0.835035 0.841960 0.847463 0.852375 0.861069 0.872321 0.882574 0.887516 0.908029 0.911271 0.914235 0.931642 0.935271 0.939369 0.945905 0.955987 0.962098 0.966830 0.974912 0.975963 1.003098 1.007126 1.013422 1.022313 1.040284 1.054649 1.058455 1.072518 1.072955 1.086918 1.087714 1.107195 1.118260 1.126162 1.136679 1.141125 1.159896 1.166774 1.171811 1.179636 1.203742 1.209958 1.223830 1.235718 1.248483 1.259755 1.280374 1.306217 1.323845 1.329767 1.342471 1.352685 1.385216 1.415476 1.432440 1.466553 1.472944 1.483522 1.495189 1.510243 1.592966 1.659816 1.719308 22.303367 22.340155 22.418095 22.436877 22.507997 22.518128 22.554250 22.558748 22.566681 22.574711 22.586513 22.593588 22.600344 22.634104 22.645015 22.654522 22.666126 22.685530 22.688083 22.699979 22.711990 22.726039 22.779389 22.781580 31.430831 31.487517 31.529664 31.553784 41.541829 41.552062 29.117164 29.117648 22.045407 22.044502 22.046843 22.049021 15.957737 15.957751 15.956745 15.954616 15.953917 15.956417 15.958090 15.955817 15.954207 15.957898 15.958088 15.954078 15.955275 15.954246 15.955140 15.953835 15.957570 15.955884 15.955578 15.956309 15.954865 15.954567 15.956834 15.956823 2.273432 2.451129 2.312334 2.110855 1.689256 1.726407 1.468454 1.802342 1.585365 1.419962 1.590707 1.597907 1.659933 1.440779 1.599871 1.625525 1.551254 1.631786 1.685853 1.541604 1.520529 1.405889 1.481053 1.463146 1.603902 1.451749 1.501687 1.267440 1.220112 1.528161 1.029161 1.234207 1.083063 1.117366 1.377169 1.331724 1.366941 1.411230 1.301311 1.196139 1.317706 1.298886 1.527211 1.218277 1.250613 1.270812 1.377442 1.222981 1.473597 1.284164 1.697969 1.398927 1.537499 1.771198 1.251628 1.229344 1.534531 1.172630 1.295440 1.388026 1.388376 1.203229 1.137154 1.299163 1.579726 1.471331 1.520666 1.328241 1.483491 1.972352 1.156083 1.770182 1.131527 2.088588 1.519344 2.279075 1.771636 1.656958 1.782102 1.374080 2.011418 1.373043 1.438173 2.115599 1.857390 1.250795 1.593801 1.193590 1.400302 1.365621 1.210957 1.413223 1.385209 1.390540 1.286785 1.274254 1.994088 1.265235 1.601966 1.212551 1.178251 1.526187 1.459280 1.160844 1.199458 1.363411 1.356555 1.288708 1.141486 1.394074 1.328349 1.392180 1.453290 1.312562 1.301734 1.314067 1.307320 1.470953 1.364963 1.595765 1.527258 1.537071 1.302352 1.417018 1.442178 1.572832 1.393957 1.331174 1.029466 1.403261 1.264125 1.748776 1.515027 1.524384 1.661825 1.423008 1.320997 1.549561 1.379535 1.359900 1.452573 1.444884 1.374496 1.403225 1.729468 1.412174 1.528901 1.465051 1.680828 1.665655 1.516656 1.538550 1.651307 1.778068 1.691956 1.630093 1.653461 1.500572 1.869881 1.784040 1.973173 1.795497 1.605529 1.643038 1.577295 1.588919 1.724733 1.834871 1.675137 1.746606 1.737495 2.065051 2.192655 1.710225 1.871382 1.945512 2.179700 2.122247 2.112046 1.881025 1.888277 2.221015 1.922922 2.370330 2.438887 2.597654 1.985042 1.743575 2.090562 1.691303 2.065321 2.054613 1.838947 2.138632 1.772603 2.008021 3.120605 2.567262 2.149992 2.575037 1.943351 2.360171 2.256754 2.034790 2.147919 2.262041 2.197940 2.225680 2.168882 2.426184 2.253260 2.897375 2.513783 2.744600 2.390320 2.227083 2.240102 2.261029 2.035267 2.258059 2.393007 2.497456 2.244353 2.235341 2.379773 2.319387 2.401298 2.483131 2.277824 2.491290 2.435552 2.719449 2.696532 2.466427 2.663688 2.643479 2.727995 2.703860 2.863025 2.784346 2.600373 2.902322 2.870791 2.896303 2.939339 2.843533 3.057377 2.892542 2.928205 2.856387 2.933051 2.826678 2.816986 2.961466 2.825050 2.979714 2.989904 2.901190 3.014186 2.819598 2.645580 2.673472 2.686668 2.798165 2.782350 2.765073 2.662855 2.703418 2.743495 3.021246 2.723050 2.601464 2.684144 2.692389 2.703368 2.663646 2.858231 2.764094 2.785144 2.753441 2.729227 3.010659 2.802485 3.113160 2.926513 2.985868 3.474463 3.225247 3.084338 3.075625 3.917825 3.034896 2.991904 3.957327 5.142120 5.054300 57.412398 57.408152 57.406424 57.406695 57.409426 57.416754 57.403276 57.406173 57.407170 57.406176 57.413336 57.408537 57.398366 57.393183 57.379192 57.387681 57.388874 57.391721 57.389660 57.393540 57.386919 57.399356 57.381583 57.381788 80.086364 80.072151 80.053115 80.072782 105.844908 105.844702 1.292591217198D+03 PT16942.200S 2017-09-14T04:46:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S 1.13244 0.85924 0.97091 0.84578 1.32411 1.06593 1.02012 0.41826 0.21255 0.37073 1.13247 0.85923 0.97326 0.83520 1.06027 1.10561 1.23344 0.20265 0.38921 0.42963 1.15937 0.83083 0.83167 0.75720 0.90893 0.96539 1.15205 0.04848 0.09097 0.28936 1.15912 0.83109 0.82220 0.75140 0.97643 0.99004 1.16551 0.12574 0.15622 0.48237 1.15977 0.83020 0.89155 0.75135 0.85604 1.03942 1.01756 -0.05086 0.25330 0.25302 1.15914 0.83110 0.83461 0.70290 0.92430 1.12850 1.06910 0.07835 0.36907 0.29504 1.17426 0.81402 0.72138 0.60993 0.87097 0.87380 0.90526 0.02987 0.04433 0.14270 1.17424 0.81412 0.72173 0.64477 0.88065 0.89805 0.90486 0.10791 0.16309 0.15834 1.17426 0.81410 0.72359 0.63574 0.85692 0.88746 0.93198 0.06091 0.16197 0.23602 1.17428 0.81413 0.73017 0.62424 0.85539 0.85406 0.94459 0.05714 0.11788 0.24326 1.17426 0.81416 0.73015 0.62556 0.91331 0.88328 0.86501 0.10411 0.12170 0.13988 1.17437 0.81385 0.75789 0.37746 0.89377 0.78228 0.92694 -0.11476 0.15288 -0.29226 1.17428 0.81416 0.73442 0.61015 0.80282 0.89637 0.95867 0.00355 0.09562 0.24825 1.17418 0.81407 0.72198 0.67252 0.87110 0.90797 0.93202 0.11866 0.19853 0.21625 1.17434 0.81400 0.75143 0.53572 0.90799 0.79541 0.93752 0.11353 0.22715 0.20296 1.17432 0.81398 0.75106 0.53192 0.91051 0.79516 0.93963 0.10626 0.20703 0.16121 1.17448 0.81403 0.78651 0.24534 0.91453 0.85291 0.73720 0.07948 0.05144 0.15113 1.17438 0.81410 0.75534 0.50950 0.90743 0.78156 0.93605 0.06793 0.21826 0.07464 1.17438 0.81407 0.75416 0.52093 0.90681 0.77853 0.94015 0.05217 0.20784 0.12050 1.17437 0.81413 0.75476 0.51743 0.91849 0.79018 0.91892 0.15994 0.22926 -0.02793 1.17433 0.81400 0.76960 0.25401 0.82092 0.96953 0.81660 -0.09885 -0.21122 0.18143 1.17430 0.81385 0.75467 0.42596 0.90150 0.93031 0.80213 -0.10448 -0.31513 0.20952 1.17427 0.81397 0.74855 0.54917 0.93862 0.95013 0.77417 0.04595 0.14957 0.22693 1.17427 0.81404 0.74469 0.54439 0.93579 0.92237 0.80290 0.14342 0.12757 0.26275 1.17416 0.81419 0.72147 0.63448 0.90092 0.90495 0.91354 0.12213 0.13649 0.21237 1.17433 0.81392 0.76197 0.39235 0.92067 0.83593 0.82430 -0.06668 0.18314 0.13457 1.17433 0.81391 0.74932 0.57746 0.93756 0.93657 0.76269 0.06890 0.14308 0.24946 1.17435 0.81396 0.75359 0.54486 0.93010 0.94587 0.75456 0.09465 0.15787 0.21540 1.17416 0.81418 0.72568 0.62892 0.89559 0.92729 0.90097 0.09153 0.24031 0.13910 1.17446 0.81412 0.79301 0.20592 0.88540 0.78082 0.85141 0.04810 0.13800 0.12840 0.52051 0.27129 0.51713 0.26968 0.51924 0.27362 0.51837 0.27446 0.51562 0.25753 0.52057 0.29582 0.52043 0.25608 0.52473 0.26691 0.51976 0.29543 0.51759 0.24263 0.51778 0.28064 0.51108 0.23513 0.51745 0.23994 0.52136 0.23818 0.52251 0.24449 0.52126 0.25015 0.52150 0.25039 0.52082 0.24782 0.50051 0.18530 0.51535 0.22406 0.51247 0.24372 0.51021 0.17544 0.51976 0.24745 0.51137 0.22309 0.51132 0.23563 0.52186 0.23185 0.51620 0.21908 0.49201 0.16665 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 57 58 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 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 -0.220086 -0.220959 -0.034246 -0.460119 -0.001360 -0.392116 -0.186519 -0.467769 -0.482963 -0.415144 -0.371419 0.527587 -0.338292 -0.627270 -0.460063 -0.391080 0.192961 -0.239202 -0.269525 -0.249555 0.509643 0.407361 -0.371334 -0.472193 -0.534701 0.025488 -0.413300 -0.385209 -0.537728 0.180352 0.208208 0.213193 0.207144 0.207165 0.226845 0.183609 0.223493 0.208353 0.184805 0.239779 0.201580 0.253783 0.242611 0.240459 0.232994 0.228598 0.228117 0.231361 0.314188 0.260591 0.243804 0.314353 0.232788 0.265541 0.253052 0.246291 0.264724 0.341331 0.00000 -13.99127 -10.01826 -10.01179 -9.96715 -9.95955 -9.92711 -9.92700 -9.92404 -9.92321 -9.92151 -9.92132 -9.91850 -9.91835 -9.91792 -9.91503 -9.91146 -9.91029 -9.90747 -9.90501 -9.90492 -9.90383 -9.90252 -9.90176 -9.89490 -9.89272 -0.96736 -0.96307 -0.92281 -0.87621 -0.84547 -0.79901 -0.77756 -0.77121 -0.73757 -0.73664 -0.71278 -0.69118 -0.68568 -0.68232 -0.67192 -0.66356 -0.62898 -0.61244 -0.59512 -0.58041 -0.56763 -0.56544 -0.55005 -0.54322 -0.52620 -0.52083 -0.51419 -0.49793 -0.49317 -0.46635 -0.46359 -0.45437 -0.44841 -0.43704 -0.43270 -0.41791 -0.41226 -0.41061 -0.40583 -0.40400 -0.40187 -0.39422 -0.39316 -0.38576 -0.38336 -0.37998 -0.37506 -0.37169 -0.37129 -0.36431 -0.36253 -0.35783 -0.35292 -0.34557 -0.34153 -0.34135 -0.33107 -0.32690 -0.31801 -0.31397 -0.31321 -0.30752 -0.30563 -0.30270 -0.29923 -0.28319 -0.28133 -0.27706 -0.27012 -0.25296 -0.23864 -0.23039 -0.22411 -0.21640 -0.21474 -0.20600 -0.19094 -0.16923 -0.09125 -0.04840 -0.04698 -0.03686 -0.03399 -0.02150 0.01298 0.03342 0.06375 0.06954 0.07507 0.08516 0.08595 0.09356 0.09503 0.09705 0.09981 0.10208 0.10382 0.10604 0.10843 0.11042 0.12611 0.12806 0.13076 0.13303 0.13590 0.13843 0.13944 0.14588 0.14755 0.15220 0.15616 0.15845 0.15942 0.15969 0.16476 0.16994 0.17376 0.18127 0.18339 0.18555 0.19183 0.19491 0.19717 0.20116 0.20194 0.20745 0.21225 0.21461 0.21618 0.22142 0.22739 0.23144 0.23634 0.23781 0.24422 0.24855 0.25098 0.25539 0.25878 0.26294 0.26620 0.27112 0.27892 0.28195 0.28876 0.29015 0.29591 0.29925 0.30310 0.30600 0.31135 0.31320 0.32138 0.32477 0.32668 0.33298 0.33648 0.33896 0.34296 0.34644 0.34753 0.34830 0.34924 0.35621 0.35772 0.36257 0.36590 0.36966 0.37154 0.37529 0.37773 0.38519 0.39418 0.39956 0.40072 0.40313 0.40550 0.40843 0.41407 0.41960 0.42740 0.42854 0.43305 0.43498 0.44092 0.44462 0.44891 0.45513 0.46295 0.46902 0.47387 0.47650 0.48714 0.48764 0.49144 0.49362 0.49832 0.50596 0.50984 0.51610 0.52604 0.53004 0.53547 0.54218 0.56037 0.56617 0.57228 0.59237 0.60203 0.60655 0.61175 0.61635 0.61901 0.62862 0.64065 0.64191 0.64740 0.65210 0.66051 0.67928 0.69162 0.70426 0.70911 0.71747 0.72739 0.76253 0.76897 0.78256 0.78601 0.78878 0.80357 0.81546 0.82904 0.83503 0.84196 0.84746 0.85237 0.86107 0.87232 0.88257 0.88752 0.90803 0.91127 0.91424 0.93164 0.93527 0.93937 0.94591 0.95599 0.96210 0.96683 0.97491 0.97596 1.00310 1.00713 1.01342 1.02231 1.04028 1.05465 1.05845 1.07252 1.07296 1.08692 1.08771 1.10719 1.11826 1.12616 1.13668 1.14112 1.15990 1.16677 1.17181 1.17964 1.20374 1.20996 1.22383 1.23572 1.24848 1.25975 1.28037 1.30622 1.32384 1.32977 1.34247 1.35268 1.38522 1.41548 1.43244 1.46655 1.47294 1.48352 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-0.000008029 -0.000003800 -0.000000944 -0.000008932 -0.000003985 0.000002820 0.000000079 -0.000002101 0.000001468 -0.000002017 0.000005739 -0.000005404 -0.000000017 0.000003761 376.2823999999997 AuxInfo=1/0/N:20,18,19,15,16,27,28,23,24,25,29,8,9,14,10,11,13,12,7,22,21,26,17,30,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1/rA:58O1O1NNN2NCCCCCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s3s8;s3s9;s7;s3;s13;s12;s12;s1s4s14;s15;s16;s18s19;s4;;s21;s21;;s5s22s25;s22s23;s22s24;s25;s2s6s29;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s4;s25;s25;s23;s24;s29;s29;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178135 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2823999999997 0 1 AuxInfo=1/0/N:20,18,19,15,16,27,28,23,24,25,29,8,9,14,10,11,13,12,7,22,21,26,17,30,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1/rA:58O1O1NNN2NCCCCCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s3s8;s3s9;s7;s3;s13;s12;s12;s1s4s14;s15;s16;s18s19;s4;;s21;s21;;s5s22s25;s22s23;s22s24;s25;s2s6s29;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s4;s25;s25;s23;s24;s29;s29;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29284.inp" -scrdir="/scratch/" chk=000178135-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 000178135 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 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 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 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 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 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| 0.000272 0.000058 0.083536 0.022720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2464.2302612907 356 832 356 108 108 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 58 58 58 1.00e+00 60 F C24H28N4O2 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 0 0 376.2823999999997 AuxInfo=1/0/N:20,18,19,15,16,27,28,23,24,25,29,8,9,14,10,11,13,12,7,22,21,26,17,30,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1/rA:58O1O1NNN2NCCCCCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s3s8;s3s9;s7;s3;s13;s12;s12;s1s4s14;s15;s16;s18s19;s4;;s21;s21;;s5s22s25;s22s23;s22s24;s25;s2s6s29;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s4;s25;s25;s23;s24;s29;s29;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9333058 0.0277210 0.0273323 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= 27966 NPrTT= 142492 LenC2= 17459 LenP2D= 53321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.89D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 301 301 302 302 302 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1298.55471581365 -1298.35878235634 0.195933457310 -1298.89304493894 -0.534262582600 -1298.95785388167 -0.064808942734 -1299.09047955969 -0.132625678017 -1299.10060298072 -0.010123421034 -1299.10318328334 -0.002580302618 -1299.10344677815 -0.000263494807 -1299.10348663827 -0.000039860122 -1299.10344044101 0.000046197262 -1299.10344795305 -0.000007512038 -1299.10344352109 0.000004431957 -1299.10344986126 -0.000006340167 -1299.10345007714 -0.000000215886 -1299.10345008564 -0.000000008502 -1299.10345008625 -0.000000000607 -1299.10345008621 0.000000000043 -1299.10345008626 -0.000000000054 -1299.10345009 18 1.292591277910e+03 -7.951770053082e+03 2.895845063795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652244 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= 510000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.34D+03 3.00D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 4.12D+02 3.00D+00. 174 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.34D+00 8.51D-02. 174 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.05D-03 2.39D-03. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.55D-07 3.01D-05. 13 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.10D-11 2.41D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 2.87D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 820 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 570.211 -4.088 233.663 -8.607 -0.150 193.153 891.822 -43.645 476.302 -12.852 5.743 368.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10255.200S 2017-09-14T05:29:33.000+02:00 -18.74942 -18.74662 -14.06268 -14.05677 -14.04280 -13.99127 -10.01828 -10.01179 -9.96715 -9.95954 -9.92712 -9.92699 -9.92404 -9.92320 -9.92152 -9.92132 -9.91850 -9.91836 -9.91792 -9.91504 -9.91147 -9.91030 -9.90747 -9.90502 -9.90493 -9.90383 -9.90253 -9.90177 -9.89490 -9.89273 -0.96736 -0.96308 -0.92281 -0.87622 -0.84547 -0.79901 -0.77756 -0.77121 -0.73756 -0.73664 -0.71278 -0.69118 -0.68568 -0.68232 -0.67192 -0.66356 -0.62898 -0.61244 -0.59512 -0.58042 -0.56763 -0.56545 -0.55006 -0.54322 -0.52620 -0.52084 -0.51419 -0.49793 -0.49317 -0.46635 -0.46359 -0.45438 -0.44840 -0.43704 -0.43270 -0.41792 -0.41226 -0.41061 -0.40583 -0.40400 -0.40187 -0.39423 -0.39316 -0.38576 -0.38337 -0.37998 -0.37506 -0.37169 -0.37129 -0.36431 -0.36253 -0.35783 -0.35292 -0.34558 -0.34152 -0.34135 -0.33107 -0.32690 -0.31802 -0.31397 -0.31321 -0.30752 -0.30563 -0.30270 -0.29924 -0.28319 -0.28133 -0.27707 -0.27012 -0.25296 -0.23865 -0.23039 -0.22411 -0.21641 -0.21475 -0.20600 -0.19094 -0.16923 -0.09126 -0.04840 -0.04698 -0.03686 -0.03399 -0.02150 0.01298 0.03341 0.06376 0.06953 0.07507 0.08516 0.08595 0.09356 0.09502 0.09705 0.09981 0.10208 0.10382 0.10604 0.10843 0.11042 0.12611 0.12806 0.13076 0.13302 0.13590 0.13843 0.13943 0.14588 0.14755 0.15220 0.15615 0.15845 0.15941 0.15968 0.16476 0.16994 0.17375 0.18127 0.18339 0.18554 0.19181 0.19491 0.19717 0.20115 0.20194 0.20744 0.21223 0.21459 0.21618 0.22139 0.22738 0.23142 0.23633 0.23781 0.24422 0.24854 0.25096 0.25538 0.25877 0.26290 0.26619 0.27110 0.27892 0.28193 0.28871 0.29011 0.29590 0.29923 0.30307 0.30597 0.31134 0.31319 0.32137 0.32478 0.32668 0.33298 0.33648 0.33895 0.34295 0.34644 0.34753 0.34830 0.34923 0.35620 0.35770 0.36257 0.36590 0.36966 0.37154 0.37529 0.37771 0.38518 0.39417 0.39954 0.40070 0.40310 0.40549 0.40844 0.41407 0.41960 0.42738 0.42853 0.43305 0.43498 0.44090 0.44462 0.44891 0.45514 0.46294 0.46903 0.47387 0.47650 0.48713 0.48763 0.49142 0.49361 0.49832 0.50596 0.50985 0.51610 0.52604 0.53004 0.53548 0.54217 0.56038 0.56617 0.57228 0.59238 0.60203 0.60654 0.61174 0.61635 0.61901 0.62863 0.64065 0.64192 0.64741 0.65211 0.66055 0.67929 0.69164 0.70427 0.70910 0.71748 0.72738 0.76253 0.76899 0.78254 0.78600 0.78877 0.80356 0.81545 0.82904 0.83503 0.84195 0.84747 0.85237 0.86106 0.87231 0.88259 0.88751 0.90802 0.91126 0.91423 0.93162 0.93526 0.93937 0.94590 0.95598 0.96209 0.96683 0.97491 0.97596 1.00311 1.00711 1.01344 1.02235 1.04028 1.05465 1.05845 1.07250 1.07297 1.08692 1.08771 1.10716 1.11825 1.12614 1.13667 1.14111 1.15984 1.16676 1.17179 1.17962 1.20373 1.20995 1.22382 1.23569 1.24847 1.25971 1.28037 1.30621 1.32382 1.32975 1.34245 1.35266 1.38519 1.41548 1.43243 1.46655 1.47295 1.48351 1.49519 1.51023 1.59294 1.65982 1.71930 22.30336 22.34015 22.41810 22.43687 22.50799 22.51813 22.55425 22.55874 22.56668 22.57471 22.58651 22.59359 22.60034 22.63410 22.64502 22.65452 22.66612 22.68553 22.68808 22.69998 22.71198 22.72603 22.77938 22.78157 31.43083 31.48751 31.52966 31.55379 41.54183 41.55205 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 57 58 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 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 -0.250279 -0.243943 -0.065669 -0.456909 -0.054575 -0.407459 -0.216992 -0.444540 -0.455014 -0.387291 -0.361023 0.545618 -0.329374 -0.572540 -0.473020 -0.400425 0.201338 -0.222582 -0.250641 -0.246996 0.486976 0.362872 -0.371977 -0.467140 -0.507317 0.084030 -0.382649 -0.345412 -0.508100 0.200073 0.203141 0.210276 0.212619 0.209071 0.212417 0.172588 0.222183 0.203173 0.172794 0.257486 0.182260 0.259266 0.215528 0.231307 0.230487 0.223561 0.222600 0.227377 0.306600 0.242151 0.247122 0.308299 0.221450 0.260292 0.248911 0.222963 0.276376 0.338660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 C C -0.250279 -0.243943 -0.065669 -0.150309 -0.054575 -0.068799 -0.013851 -0.021646 -0.033526 0.007480 0.014943 0.545618 0.110373 -0.097746 -0.241712 -0.169938 0.201338 0.000979 -0.028041 -0.019619 0.486976 0.362872 -0.063678 -0.245689 -0.018044 0.084030 -0.159686 -0.069036 0.001103 0.200073 0.00000 -1.71847091e+00 -5.57314861e-01 -5.07873879e-01 5.70210754e+02 -4.08794104e+00 2.33663013e+02 -8.60678003e+00 -1.49811610e-01 1.93153422e+02 -2.1863 -1.0778 -0.0013 -0.0010 0.0021 6.1938 9.9551 15.9733 21.0129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6401 15.0051 20.8803 26.4522 35.0422 39.0954 49.6927 70.8609 77.7820 89.7985 94.9029 103.7161 114.2857 139.5055 158.4016 171.8196 207.6186 216.9336 231.7797 261.2821 271.1838 290.3183 302.2481 314.5255 342.9681 364.5695 381.0203 388.8294 404.6215 409.7746 424.7483 433.4957 461.9978 468.9509 475.1251 517.2432 521.0507 536.3384 543.4099 573.6078 590.6201 598.5830 616.7330 630.7489 635.9395 651.2178 675.7921 706.5572 709.7166 722.3102 736.9988 756.4541 768.0715 769.1167 780.2707 796.2221 803.7923 808.4246 839.5871 841.0551 851.8340 860.2576 884.9753 908.2302 933.4639 938.8958 944.5820 972.7918 973.2456 979.9716 982.1388 988.6560 991.5992 992.1704 993.2132 1004.9467 1021.0032 1026.6715 1032.6391 1038.0847 1042.2604 1066.0221 1071.4472 1103.9703 1107.6347 1107.8333 1130.9925 1134.7082 1136.6877 1157.6826 1161.6547 1171.1247 1180.0817 1188.2632 1192.9042 1197.4850 1201.0185 1208.7810 1238.4694 1254.3011 1263.1668 1272.9432 1286.3786 1287.1160 1298.0088 1300.3248 1304.6908 1309.0367 1316.3775 1321.5323 1330.4436 1336.7576 1340.5975 1360.2909 1363.8915 1367.9112 1372.3148 1385.2967 1394.1285 1408.2475 1422.9334 1441.9222 1445.7278 1448.2002 1448.7383 1453.6593 1458.5797 1463.5534 1468.9810 1482.2955 1483.4200 1483.7110 1516.6163 1549.2374 1585.6246 1591.5361 1613.2048 1620.3885 1627.2331 1632.6220 2814.2748 2827.0300 2857.0178 2957.2390 2971.9946 2979.3038 2990.0863 2992.5709 2995.7788 3026.9219 3030.5632 3035.1456 3052.3601 3056.0432 3057.8382 3070.9908 3092.7665 3111.3699 3112.3580 3116.3317 3131.1038 3141.5898 3149.0685 3160.8338 3170.2658 3196.2297 3523.3719 3547.9291 5.9921 5.0184 4.1095 5.5066 3.9605 5.2632 4.9525 4.8972 4.5361 4.1671 3.2745 4.0113 6.0503 4.3684 2.5071 4.4010 3.4338 3.5145 2.4269 3.8946 3.6574 3.0234 4.2535 4.7854 5.9187 2.0872 5.8378 4.0889 2.8073 2.9840 3.2865 3.5288 3.0824 2.5741 3.9768 3.5616 3.0208 3.0308 3.6471 3.0116 3.4437 4.4579 6.3969 6.2526 4.4089 1.1890 4.7912 1.6602 1.3904 3.7151 3.4899 3.6820 2.4164 2.0032 2.5679 1.7981 2.4010 1.7169 3.4583 1.4014 1.2474 1.5848 3.0884 1.5721 2.8843 2.4143 2.8607 1.5297 2.3525 1.6800 1.5550 3.2698 1.3393 2.8556 1.3689 2.7814 2.5007 2.3159 2.4686 2.4101 1.7983 2.7929 1.8405 2.1503 2.6398 2.4806 2.1317 1.6376 2.3770 1.3791 1.2200 1.0563 2.2670 1.1110 1.2372 1.4145 1.4190 1.8961 1.3013 1.6594 1.9283 1.3636 1.7760 1.3830 1.9576 1.3419 1.3595 1.3775 1.5493 2.1857 1.2938 1.3433 1.3597 2.7254 1.7877 2.1051 1.6153 4.1713 1.4637 1.5042 4.2307 2.1147 1.0985 1.0861 1.0903 1.1020 1.0972 1.0832 1.0933 1.4888 1.9858 1.5961 2.9558 5.1829 5.9360 5.9343 6.1582 4.8303 5.9545 6.2270 1.0717 1.0705 1.0705 1.0827 1.0686 1.0589 1.0595 1.0609 1.0657 1.0865 1.0898 1.0929 1.1031 1.0931 1.1027 1.0928 1.0956 1.0901 1.0868 1.0862 1.0908 1.0958 1.0893 1.1014 1.0940 1.0948 1.0763 1.0783 0.0003 0.0007 0.0011 0.0023 0.0029 0.0047 0.0072 0.0145 0.0162 0.0198 0.0174 0.0254 0.0466 0.0501 0.0371 0.0765 0.0872 0.0974 0.0768 0.1566 0.1585 0.1501 0.2289 0.2789 0.4102 0.1634 0.4993 0.3642 0.2708 0.2952 0.3493 0.3907 0.3876 0.3335 0.5289 0.5614 0.4832 0.5137 0.6345 0.5838 0.7078 0.9411 1.4335 1.4656 1.0505 0.2971 1.2892 0.4883 0.4126 1.1420 1.1169 1.2414 0.8399 0.6982 0.9211 0.6716 0.9140 0.6611 1.4363 0.5841 0.5333 0.6910 1.4251 0.7641 1.4807 1.2539 1.5038 0.8529 1.3129 0.9506 0.8838 1.8831 0.7759 1.6562 0.7956 1.6550 1.5359 1.4382 1.5509 1.5302 1.1510 1.8700 1.2449 1.5441 1.9082 1.7938 1.6065 1.2423 1.8095 1.0890 0.9699 0.8536 1.8600 0.9243 1.0373 1.1951 1.2060 1.6323 1.1760 1.5382 1.8127 1.3019 1.7315 1.3500 1.9433 1.3368 1.3635 1.3908 1.5818 2.2491 1.3493 1.4142 1.4398 2.9713 1.9593 2.3208 1.7923 4.7163 1.6762 1.7576 5.0470 2.5905 1.3527 1.3421 1.3483 1.3720 1.3753 1.3670 1.3900 1.9273 2.5746 2.0702 4.0057 7.3292 8.7931 8.8563 9.4424 7.4724 9.2895 9.7792 5.0009 5.0406 5.1484 5.5788 5.5611 5.5376 5.5812 5.5978 5.6352 5.8652 5.8974 5.9316 6.0552 6.0151 6.0746 6.0721 6.1743 6.2177 6.2027 6.2153 6.3007 6.3723 6.3645 6.4834 6.4785 6.5896 7.8719 7.9972 0.1460 0.1398 0.0096 0.3634 0.2738 5.0354 0.1233 1.4538 0.6333 6.1623 0.8809 1.3897 2.0152 3.2657 1.6055 0.2318 6.4060 0.7288 0.2124 1.7071 0.2942 7.9666 0.5804 2.0184 28.6820 4.9021 1.3981 8.8513 0.0175 0.0976 2.6592 3.2149 1.9104 0.6140 15.9144 4.4471 9.8467 11.5141 1.8577 19.3028 6.3668 23.6786 0.0536 2.0293 6.5135 52.8150 10.5321 53.0926 85.7095 23.6918 4.6598 15.0984 5.9661 44.0761 20.1119 6.6918 0.8870 1.6266 2.5083 20.6896 0.0031 64.3857 3.1396 2.9664 0.5362 58.7061 32.6155 0.7394 4.3497 22.7667 1.8545 16.5411 4.3280 28.2173 2.3109 1.4177 6.4512 3.0945 8.3647 9.4225 20.1547 1.7344 15.6419 30.6415 28.2639 12.3098 38.5774 29.4563 46.3992 25.4907 20.9827 0.0205 127.7437 0.3400 87.9366 14.6189 19.7369 2.0711 42.4329 5.1093 43.8685 4.9188 49.0577 75.8573 212.5337 19.2565 8.3601 3.5055 54.7293 97.1533 3.9396 0.1569 17.7793 151.7701 46.5408 5.5841 92.9414 1.1920 2.3847 27.3568 18.9731 6.6727 11.2095 12.2858 6.5248 14.1352 13.8079 1.0025 4.2684 118.8047 288.9107 2.0427 327.9383 66.5664 45.4999 1.7869 14.7514 215.8785 83.9165 397.5849 51.8791 92.3778 143.5535 21.8547 10.9307 14.4904 23.7846 35.8671 17.5036 62.2489 31.7358 8.8612 16.3291 23.9323 56.2064 14.1551 9.9087 24.4495 10.1617 8.1875 12.5194 47.8350 13.7208 28.7814 2.6401 4.7517 11.5956 42.4051 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 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 -0.01 -0.01 -0.14 0.01 0.00 0.20 -0.01 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 -0.01 0.09 -0.03 0.02 0.02 0.00 0.00 0.03 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.04 0.03 -0.10 -0.01 0.00 0.07 -0.01 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