Gaussian 09 GINC-KIMIK2024 CBGUSER 000088960 EM64L-G09RevD.01 15-Jun-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 328.23959999999977 0 1 AuxInfo=1/0/N:26,12,24,25,10,11,22,23,8,9,18,19,16,17,20,14,21,13,15,7,3,6,5,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,25.1,26.1/rA:54O1O1NNNNCCCCCCC3CC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s4s7;s4s5;s2s3s4;s5;s5;s6s16;s6s17;s6;s20;s21;s21;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7580.inp" -scrdir="/scratch/" chk=000088960.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088960 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 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 13 15 7 15 37 13 14 15 14 16 17 18 19 20 8 9 13 10 27 28 11 29 30 12 31 32 12 33 34 35 36 38 39 18 40 41 19 42 43 44 45 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.2249 1.2243 1.4496 1.3945 1.0153 1.3778 1.4495 1.3798 1.4615 1.4681 1.4679 1.468 1.4681 1.4616 1.5317 1.5317 1.5331 1.5285 1.0974 1.0981 1.5285 1.0981 1.0976 1.5259 1.0968 1.096 1.526 1.096 1.0967 1.097 1.0959 1.0963 1.0962 1.5325 1.0988 1.0959 1.5326 1.0969 1.0985 1.0985 1.0936 1.0968 1.0985 1.5057 1.0992 1.0984 1.3879 1.3878 1.3949 1.0863 1.3948 1.0863 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 15 13 13 14 14 14 16 18 18 19 3 3 3 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 1 1 4 4 4 4 5 5 38 2 2 3 5 5 5 18 18 40 5 5 5 19 19 42 6 6 6 16 16 44 6 6 6 17 17 46 6 6 6 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 37 37 14 15 15 16 17 17 19 20 20 8 9 13 9 13 13 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 4 7 7 5 38 39 38 39 39 3 4 4 18 40 41 40 41 41 19 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 113.3731 123.6972 122.9294 124.6044 111.2164 124.174 110.8017 110.8074 110.4134 110.4498 110.8122 110.8011 111.6003 111.5971 99.8017 112.3968 110.4078 110.3671 112.1217 110.7773 109.6065 109.2996 108.6198 106.2209 112.137 109.5979 110.7625 108.6409 109.3102 106.1959 111.6982 109.7055 109.5116 109.4868 109.5626 106.7497 111.6873 109.5078 109.6982 109.5765 109.4848 106.761 111.8011 109.3885 109.6164 109.388 109.6073 106.9151 127.1149 124.087 108.798 109.1141 106.6379 110.2097 109.6076 112.387 108.7185 125.5652 127.6272 106.8074 110.857 110.8118 111.4185 109.6338 106.7073 107.2632 110.8389 109.7408 110.9001 108.2997 109.6482 107.3122 110.8819 111.3442 111.6772 109.6292 104.7388 108.3332 110.8551 109.7809 110.8988 108.2811 109.5952 107.3282 111.8657 111.404 109.8284 109.5255 108.4129 105.5715 119.4982 119.4994 121.0023 119.4974 121.389 119.1072 119.5006 121.1168 119.3825 120.0009 120.0022 119.9966 120.0008 120.0053 119.9939 119.998 120.0045 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 15 15 15 37 37 37 7 7 37 37 14 14 15 15 13 13 13 15 15 15 13 13 14 14 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 3 3 8 8 9 9 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 6 6 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 7 7 7 15 15 15 15 13 13 13 13 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 9 13 8 9 13 2 4 2 4 1 7 1 7 5 38 39 5 38 39 2 3 2 3 4 38 39 4 38 39 18 40 41 18 40 41 19 42 43 19 42 43 16 44 45 16 44 45 17 46 47 17 46 47 21 48 49 21 48 49 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 4 1 4 1 4 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 6 44 45 6 44 45 6 44 45 6 46 47 6 46 47 6 46 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 116.8095 -116.5011 0.1303 -63.0106 63.6788 -179.6898 -179.6037 0.2181 0.218 -179.9603 -0.0673 179.8185 -179.2699 0.6159 60.8482 -57.4616 -175.2962 -120.0502 121.64 3.8053 179.2954 -0.5215 0.0886 -179.7283 60.7615 177.1936 -61.7972 -176.3155 -59.8834 61.1258 179.9201 57.9493 -61.3998 56.7692 -65.2015 175.4494 -179.9601 60.4665 -57.9227 -56.8126 -176.3859 65.2248 56.6546 -65.6964 173.0564 179.8301 57.4791 -63.7682 -56.693 -176.2793 65.2873 -179.8748 60.5389 -57.8946 59.9969 -62.9672 -179.5722 -177.0308 60.0051 -56.5999 74.5008 -47.8985 -164.7907 -51.7516 -174.1509 68.9569 -175.4597 62.1409 -54.7512 -74.4991 164.7616 47.914 51.7551 -68.9843 174.1681 175.4858 54.7465 -62.1011 179.4525 -0.4376 61.8795 -118.0105 -62.994 117.1159 53.1877 -68.405 174.7434 176.4228 54.83 -62.0215 -68.0901 170.3171 53.4655 -53.1782 -174.7414 68.3997 68.113 -53.4503 -170.3091 -176.4124 62.0244 -54.8345 -54.8317 66.4871 -176.5842 66.8873 -171.7938 -54.8651 -176.3579 -55.039 61.8897 54.821 -66.4981 176.5787 176.3445 55.0254 -61.8978 -66.8802 171.8007 54.8775 -56.9351 66.4084 -177.5428 65.7217 -170.9348 -54.8859 -178.4264 -55.0828 60.966 57.0219 177.5031 -65.7172 177.4556 -62.0633 54.7165 -65.7441 54.737 171.5167 -90.0199 90.0047 34.0036 -145.9718 148.7273 -31.248 -179.9729 -0.9034 0.002 179.0716 179.9764 -0.1512 0.0014 179.8738 -0.0059 179.7989 -179.0968 0.708 -0.001 179.9679 -179.8756 0.0933 0.0063 179.9629 -179.7985 0.1581 -0.0028 -179.9595 -179.9718 0.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18354 LenP2D= 55847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.85D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00218 0.00355 0.00572 0.00588 0.00663 0.00676 0.00883 0.00904 0.00927 0.01204 0.01250 0.01268 0.01494 0.01685 0.01871 0.01941 0.02051 0.02146 0.02157 0.02158 0.02162 0.02176 0.02184 0.02210 0.02218 0.02387 0.02748 0.02875 0.03708 0.03815 0.03947 0.04156 0.04296 0.04537 0.04735 0.04829 0.04872 0.04942 0.05096 0.05166 0.05472 0.05523 0.05754 0.05865 0.06070 0.06174 0.06270 0.06337 0.06568 0.06655 0.06732 0.07706 0.07889 0.08111 0.08184 0.08189 0.08215 0.08235 0.08491 0.08838 0.08889 0.08958 0.09039 0.09198 0.09839 0.10098 0.10150 0.10831 0.12078 0.12196 0.12538 0.12661 0.13463 0.13799 0.14903 0.15896 0.15968 0.16002 0.16004 0.16007 0.16048 0.16161 0.16573 0.16701 0.18237 0.20720 0.20925 0.21072 0.21958 0.21997 0.22918 0.23701 0.23876 0.24155 0.24505 0.24830 0.25205 0.26300 0.27727 0.27993 0.28035 0.28409 0.28590 0.29231 0.29588 0.29857 0.30159 0.32271 0.32907 0.33761 0.33784 0.33837 0.33858 0.33886 0.33896 0.33915 0.33941 0.33956 0.33974 0.34021 0.34037 0.34044 0.34046 0.34068 0.34125 0.34134 0.34136 0.34171 0.34205 0.34328 0.34530 0.34632 0.35229 0.35250 0.35266 0.35270 0.35286 0.35642 0.36128 0.36432 0.36489 0.38085 0.38894 0.42426 0.42922 0.43450 0.44216 0.45109 0.46526 0.46915 0.47190 0.48130 0.49294 0.91469 0.92302 RFO step: Lambda=-6.85119096D-08. 1 2 3 0.00198348 0.00000151 0.00000000 0.00000093 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.37874 2.37574 2.80000 2.61891 1.92256 2.63634 2.81466 2.71255 2.74374 2.79214 2.78922 2.80793 2.80443 2.79903 2.94020 2.94223 2.92933 2.92293 2.09019 2.09227 2.92207 2.09225 2.09005 2.92360 2.09815 2.09082 2.92352 2.09076 2.09831 2.09588 2.09107 2.08860 2.08967 2.90515 2.11169 2.08702 2.90800 2.08786 2.11176 2.11579 2.08716 2.09095 2.11618 2.88496 2.11820 2.09673 2.67637 2.67963 2.67258 2.07429 2.66868 2.07064 2.67148 2.07139 2.67479 2.07174 2.07112 1.98561 2.17673 2.12066 2.17819 1.95583 2.14136 2.05076 2.05440 1.98023 1.93266 1.96615 1.95959 1.96420 1.96055 1.76130 1.92769 1.93045 1.91330 1.95483 1.90639 1.87370 1.93239 1.91912 1.87479 1.95485 1.87327 1.90544 1.91975 1.93393 1.87385 1.94679 1.91759 1.90624 1.91200 1.92520 1.85374 1.94490 1.90672 1.91847 1.92559 1.91195 1.85405 1.94002 1.90462 1.92306 1.90401 1.92405 1.86641 2.20770 2.20116 1.87429 1.97469 1.84382 1.84058 1.94076 1.94774 1.91065 2.24871 2.18717 1.84731 1.91632 1.94712 1.90015 1.89341 1.91408 1.89250 1.91633 1.89951 1.94900 1.91130 1.89190 1.89547 1.92710 1.93704 1.89727 1.89876 1.91454 1.88871 1.92733 1.89813 1.94697 1.91000 1.89269 1.88811 1.97965 1.95531 1.86632 1.90317 1.89875 1.85543 2.10185 2.10580 2.07474 2.10711 2.08582 2.09025 2.10391 2.06405 2.11515 2.09550 2.09251 2.09515 2.09895 2.09168 2.09255 2.08610 2.09818 2.09889 2.06818 -2.02620 0.01022 -1.09410 1.09471 3.13113 3.12029 -0.02399 -0.00137 3.13755 0.09841 -3.03367 3.10865 -0.02343 1.47746 -0.64960 -2.67221 -1.51940 2.63673 0.61413 -3.11466 0.02949 -0.10121 3.04294 1.86224 -2.34919 -0.21026 -1.95496 0.11679 2.25572 -2.81864 1.36489 -0.72300 0.97089 -1.12876 3.06653 2.82069 0.72883 -1.36349 -0.97028 -3.06214 1.12872 1.02029 -1.08669 3.12125 -3.05212 1.12407 -0.95117 -1.01980 -3.11585 1.08628 3.04899 0.95294 -1.12811 1.21192 -0.95197 -2.97819 -2.87497 1.24433 -0.78190 1.26158 -0.88565 -2.91331 -0.94499 -3.09222 1.16330 -3.06631 1.06964 -0.95802 -1.26110 2.91328 0.88744 0.94751 -1.16129 3.09606 3.07895 0.97015 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-0.00001 -0.00004 -0.00011 -0.00022 -0.00025 -0.00032 0.00049 0.00062 0.00062 0.00071 0.00084 0.00084 -0.00010 -0.00017 -0.00012 -0.00003 -0.00010 -0.00005 0.00000 -0.00007 -0.00002 0.00001 0.00004 -0.00002 0.00004 0.00007 0.00000 0.00002 0.00005 -0.00002 -0.00004 0.00024 -0.00017 0.00010 -0.00010 0.00017 0.00009 0.00013 0.00012 0.00017 0.00021 0.00021 0.00013 0.00017 0.00017 -0.00018 -0.00029 -0.00028 -0.00021 -0.00032 -0.00031 -0.00012 -0.00023 -0.00022 -0.00011 -0.00014 -0.00009 -0.00011 -0.00014 -0.00010 -0.00013 -0.00016 -0.00011 0.00021 0.00025 0.00021 0.00031 0.00035 0.00031 0.00031 0.00035 0.00031 -0.00004 -0.00008 -0.00006 -0.00004 -0.00007 -0.00006 -0.00004 -0.00007 -0.00006 0.00004 0.00003 0.00006 -0.00005 -0.00006 -0.00003 0.00014 0.00013 0.00017 -0.00077 -0.00084 -0.00085 -0.00092 -0.00087 -0.00094 -0.00013 -0.00014 -0.00005 -0.00006 0.00012 0.00020 0.00006 0.00013 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00010 -0.00008 0.00003 0.00006 0.00004 0.00006 -0.00002 -0.00005 -0.00005 -0.00007 2.37869 2.37574 2.79989 2.61882 1.92257 2.63634 2.81449 2.71272 2.74377 2.79208 2.78924 2.80790 2.80445 2.79904 2.94017 2.94240 2.92933 2.92287 2.09019 2.09226 2.92205 2.09223 2.09004 2.92362 2.09816 2.09081 2.92352 2.09076 2.09831 2.09589 2.09105 2.08861 2.08966 2.90518 2.11166 2.08704 2.90803 2.08785 2.11174 2.11581 2.08716 2.09094 2.11615 2.88496 2.11816 2.09673 2.67654 2.67945 2.67244 2.07430 2.66880 2.07063 2.67158 2.07139 2.67466 2.07173 2.07112 1.98564 2.17672 2.12064 2.17832 1.95575 2.14123 2.05090 2.05445 1.98025 1.93269 1.96617 1.95978 1.96430 1.96048 1.76133 1.92762 1.93046 1.91331 1.95488 1.90642 1.87363 1.93239 1.91912 1.87475 1.95476 1.87329 1.90543 1.91977 1.93396 1.87391 1.94675 1.91763 1.90626 1.91197 1.92523 1.85373 1.94490 1.90676 1.91842 1.92565 1.91190 1.85405 1.93992 1.90463 1.92310 1.90403 1.92406 1.86642 2.20773 2.20112 1.87429 1.97457 1.84416 1.84047 1.94073 1.94771 1.91061 2.24877 2.18711 1.84730 1.91622 1.94714 1.90019 1.89345 1.91409 1.89248 1.91628 1.89944 1.94895 1.91136 1.89190 1.89561 1.92711 1.93704 1.89726 1.89869 1.91459 1.88872 1.92726 1.89813 1.94702 1.91006 1.89262 1.88814 1.97965 1.95530 1.86635 1.90308 1.89883 1.85542 2.10163 2.10607 2.07470 2.10715 2.08569 2.09034 2.10393 2.06421 2.11498 2.09549 2.09259 2.09509 2.09897 2.09159 2.09262 2.08609 2.09814 2.09894 2.06829 -2.02616 0.01026 -1.09383 1.09491 3.13132 3.12031 -0.02427 -0.00150 3.13711 0.09895 -3.03341 3.10849 -0.02386 1.47501 -0.65218 -2.67484 -1.52109 2.63491 0.61225 -3.11450 0.02994 -0.10170 3.04274 1.86209 -2.34900 -0.21017 -1.95479 0.11730 2.25614 -2.81819 1.36533 -0.72257 0.97103 -1.12864 3.06665 2.82017 0.72832 -1.36409 -0.97045 -3.06231 1.12847 1.02034 -1.08658 3.12135 -3.05178 1.12449 -0.95077 -1.01981 -3.11590 1.08617 3.04877 0.95269 -1.12843 1.21242 -0.95135 -2.97757 -2.87425 1.24517 -0.78106 1.26148 -0.88582 -2.91343 -0.94503 -3.09232 1.16325 -3.06632 1.06957 -0.95804 -1.26109 2.91332 0.88742 0.94755 -1.16122 3.09606 3.07897 0.97019 -1.05571 -3.12405 0.00835 1.07658 -2.07421 -1.05314 2.07926 0.96159 -1.16212 3.09425 3.09414 0.97043 -1.05639 -1.12012 3.03935 1.01254 -0.96532 -3.09763 1.15761 1.11631 -1.01600 -3.04394 -3.09761 1.05326 -0.97469 -0.96161 1.13902 -3.09982 1.16537 -3.01719 -0.97285 -3.08331 -0.98268 1.06166 0.96316 -1.13782 3.10082 3.08454 0.98356 -1.06099 -1.16355 3.01866 0.97411 -0.97534 1.15433 -3.06594 1.15661 -2.99690 -0.93399 -3.06248 -0.93281 1.13011 0.97552 3.06442 -1.16266 3.06009 -1.13419 0.92191 -1.15770 0.93121 2.98731 -2.53563 0.64925 -0.34369 2.84119 1.67294 -1.42537 -3.08911 0.05413 0.00996 -3.12998 3.09346 -0.06035 -0.00550 3.12387 -0.00674 -3.14155 3.13320 -0.00161 -0.00217 3.14008 -3.13119 0.01106 -0.00106 -3.13750 3.13373 -0.00270 0.00548 -3.14127 -3.13677 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.007756 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221954e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 13 15 7 15 37 13 14 15 14 16 17 18 19 20 8 9 13 10 27 28 11 29 30 12 31 32 12 33 34 35 36 38 39 18 40 41 19 42 43 44 45 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.2588 1.2572 1.4817 1.3859 1.0174 1.3951 1.4895 1.4354 1.4519 1.4775 1.476 1.4859 1.484 1.4812 1.5559 1.557 1.5501 1.5467 1.1061 1.1072 1.5463 1.1072 1.106 1.5471 1.1103 1.1064 1.5471 1.1064 1.1104 1.1091 1.1065 1.1052 1.1058 1.5373 1.1175 1.1044 1.5388 1.1048 1.1175 1.1196 1.1045 1.1065 1.1198 1.5267 1.1209 1.1095 1.4163 1.418 1.4143 1.0977 1.4122 1.0957 1.4137 1.0961 1.4154 1.0963 1.096 -DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 15 13 13 14 14 14 16 18 18 19 3 3 3 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 1 1 4 4 4 4 5 5 38 2 2 3 5 5 5 18 18 40 5 5 5 19 19 42 6 6 6 16 16 44 6 6 6 17 17 46 6 6 6 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 37 37 14 15 15 16 17 17 19 20 20 8 9 13 9 13 13 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 4 7 7 5 38 39 38 39 39 3 4 4 18 40 41 40 41 41 19 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 113.7668 124.7173 121.5051 124.8011 112.0607 122.6907 117.5001 117.7082 113.4585 110.733 112.6521 112.2763 112.5407 112.3311 100.9151 110.4486 110.6066 109.6241 112.0036 109.2279 107.3549 110.7176 109.9576 107.4175 112.0046 107.3307 109.1737 109.9937 110.8061 107.3639 111.5427 109.8701 109.2197 109.5496 110.3056 106.2116 111.4344 109.247 109.9204 110.3282 109.5469 106.2292 111.1549 109.1269 110.1832 109.0919 110.2398 106.9374 126.4918 126.117 107.3887 113.1411 105.643 105.4576 111.1972 111.5972 109.4721 128.8413 125.3154 105.8431 109.7968 111.5616 108.8706 108.4842 109.6687 108.4325 109.7976 108.8338 111.6696 109.5096 108.3981 108.6025 110.4148 110.9843 108.7057 108.7907 109.6948 108.2149 110.4278 108.7551 111.5531 109.4347 108.4432 108.1806 113.4255 112.031 106.9325 109.0435 108.7905 106.3082 120.4272 120.6534 118.8738 120.7286 119.5089 119.7625 120.5454 118.2614 121.1894 120.0635 119.8921 120.0433 120.2612 119.8444 119.8944 119.525 120.2168 120.2576 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D164 D165 D166 D167 15 15 15 37 37 37 7 7 37 37 14 14 15 15 13 13 13 15 15 15 13 13 14 14 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 3 3 8 8 9 9 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 6 6 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 7 7 7 15 15 15 15 13 13 13 13 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 9 13 8 9 13 2 4 2 4 1 7 1 7 5 38 39 5 38 39 2 3 2 3 4 38 39 4 38 39 18 40 41 18 40 41 19 42 43 19 42 43 16 44 45 16 44 45 17 46 47 17 46 47 21 48 49 21 48 49 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 4 1 4 1 4 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 6 44 45 6 44 45 6 44 45 6 46 47 6 46 47 6 46 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 118.4978 -116.0927 0.5856 -62.6873 62.7222 179.4005 178.7792 -1.3743 -0.0783 179.7682 5.6387 -173.8165 178.1126 -1.3425 84.652 -37.2195 -153.1062 -87.055 151.0735 35.1868 -178.4567 1.6898 -5.7988 174.3477 106.6986 -134.5987 -12.047 -112.0111 6.6916 129.2434 -161.4961 78.2024 -41.4248 55.6281 -64.6734 175.6994 161.6138 41.7589 -78.1223 -55.5929 -175.4479 64.671 58.4586 -62.2629 178.8345 -174.8739 64.4046 -54.498 -58.4301 -178.5252 62.2393 174.6944 54.5993 -64.6362 69.4382 -54.5436 -170.6376 -164.7235 71.2947 -44.7993 72.2835 -50.7438 -166.9203 -54.144 -177.1713 66.6522 -175.6867 61.286 -54.8904 -72.2559 166.9185 50.8465 54.2886 -66.537 177.391 176.4109 55.5853 -60.4867 -178.9928 0.465 61.6931 -118.8491 -60.3347 119.123 55.0901 -66.5916 177.2807 177.271 55.5893 -60.5384 -64.1861 174.1322 58.0045 -55.2982 -177.4646 66.3422 63.9723 -58.194 -174.3873 -177.4734 60.3602 -55.833 -55.0901 65.2689 -177.6013 66.777 -172.864 -55.7343 -176.6533 -56.2943 60.8354 55.1729 -65.2067 177.6515 176.7132 56.3335 -60.8082 -66.684 172.9363 55.7945 -55.8804 66.1427 -175.6615 66.2713 -171.7057 -53.5099 -175.465 -53.442 64.7538 55.891 175.5768 -66.6192 175.3332 -64.981 52.823 -66.3393 53.3465 171.1505 -145.2367 37.2474 -19.6437 162.8405 95.902 -81.6139 -176.986 3.1091 0.5736 -179.3312 177.2353 -3.469 -0.3186 178.9771 -0.3867 -179.9974 179.5179 -0.0928 -0.1235 179.9128 -179.3983 0.638 -0.0626 -179.7685 179.5475 -0.1584 0.3156 -179.9786 -179.7207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.23959999999977 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0.00148 0.00177 -0.00073 -0.01047 0.00031 0.00937 0.02196 0.05552 0.00818 -0.01873 -0.02956 0.00825 0.01920 0.01554 0.03776 0.03206 -0.00407 -0.00110 0.00071 0.00553 -0.05324 0.03084 0.01789 0.02655 -0.03190 0.07336 0.01734 0.08077 -0.00958 0.00208 0.06849 -0.06183 -0.00885 -0.03628 0.00575 -0.01254 0.09759 0.01911 0.01770 -0.00202 -0.00553 -0.06950 0.06607 0.00342 0.00014 -0.00145 -0.00125 0.00005 0.00004 0.00519 0.00029 -0.00048 0.00332 -0.00310 0.00064 -0.00872 0.06680 0.01074 -0.16295 0.16365 -0.52607 0.03903 0.15536 -0.03292 -0.05329 -0.13511 -0.29486 0.25816 -0.17806 0.13971 0.07618 -0.13692 -0.52640 0.20290 0.02877 -0.02226 -0.19506 0.00682 0.27309 0.36450 0.14091 0.12802 0.00414 -0.16707 -0.06899 0.06271 0.16087 0.01581 -0.10674 -0.10655 -0.05740 -0.17154 0.08650 0.13891 -0.08902 0.11118 0.30532 0.13441 0.31766 -0.30683 -0.24414 -0.58163 0.31839 -0.66013 0.55939 -0.21807 -0.01300 -0.20740 -0.29382 0.07956 0.04957 -0.08877 -0.00222 -0.27996 -0.41875 0.46137 0.27172 0.07266 -0.17894 0.03602 0.02910 0.16151 0.04231 0.41943 -0.35174 -0.39645 -0.16396 -0.48455 -0.21903 1.06443 -1.19552 2.48009 0.31231 -0.63807 0.67053 -0.03166 -0.27000 -0.10671 0.13146 0.08318 0.02438 -0.18417 0.17547 -0.18364 0.06996 0.09365 -0.09847 0.01004 -0.02321 -0.03243 0.14443 0.11353 0.09747 -0.06302 0.01683 0.02745 -0.10258 -0.22958 0.24105 -0.59966 0.02224 -0.40885 -0.91032 -0.17348 -0.56198 2.71045 -1.10008 -2.30426 0.05853 -0.46059 -0.24555 0.25116 0.26139 -0.50844 -0.53938 -0.19703 0.01956 0.17121 -0.39858 0.04637 0.18296 -0.18492 0.34176 0.12773 -0.07063 0.00515 0.08838 0.11767 -0.00363 -0.01399 -0.01951 -0.29737 -0.05148 -0.62958 0.00225 0.06804 -0.67087 -0.02405 -0.17502 -0.50915 0.11961 -0.44294 -0.02425 0.10485 -0.02745 -0.21188 -0.19809 -0.05474 0.05923 0.18501 0.58749 0.94412 0.30326 -0.47176 0.96781 -1.38384 -0.54469 0.94843 -0.64585 -0.20070 -1.09806 0.75917 0.01803 0.60526 -0.42818 0.98020 -0.04841 1.86935 0.32263 1.96015 1.61463 0.63055 -0.36992 -0.23888 -0.59897 0.22987 -0.02420 0.28380 -2.01834 0.23298 0.62260 0.00188 0.46569 -0.05474 0.02190 -0.09332 0.01392 -0.00109 0.04919 -0.10641 -0.02099 -0.00394 0.04336 -0.01074 0.01168 -0.04597 -0.00860 0.02391 -0.00020 0.01827 -0.01353 -0.04354 -0.03329 0.02672 -0.02530 0.00109 0.01136 0.00240 0.01473 -0.00097 0.00057 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 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 1 -1.4866 -1.8322 0.9081 2.5281 -136.0708 -140.9379 -171.1576 10.5796 -1.7694 2.8076 13.3180 8.4509 -21.7688 10.5796 -1.7694 2.8076 -81.7870 16.7898 22.1875 18.1824 -23.9146 -37.5453 40.4857 -22.9398 0.5848 8.1752 -13691.3594 -2623.5649 -1285.5460 93.8658 -318.0168 -162.1330 13.6362 -47.9708 37.0081 -2692.5105 -2582.1962 -668.1266 118.7416 -7.0263 41.1894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:26,12,24,25,10,11,22,23,8,9,18,19,16,17,20,14,21,13,15,7,3,6,5,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,25.1,26.1/rA:54O1O1NNNNCCCCCCC3CC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s4s7;s4s5;s2s3s4;s5;s5;s6s16;s6s17;s6;s20;s21;s21;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048004 0.0718156 0.0705363 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 17722 LenP2D= 53896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.03D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 293 293 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1146.32130423369 -1146.19128862713 0.130015606561 -1146.69837837391 -0.507089746784 -1146.75074918888 -0.052370814965 -1146.85043485514 -0.099685666258 -1146.86958866954 -0.019153814400 -1146.87069530234 -0.001106632807 -1146.87077564951 -0.000080347172 -1146.87078495911 -0.000009309598 -1146.87082708663 -0.000042127520 -1146.87083322876 -0.000006142130 -1146.87082981395 0.000003414815 -1146.87083427920 -0.000004465258 -1146.87083443364 -0.000000154438 -1146.87083443629 -0.000000002650 -1146.87083443644 -0.000000000145 -1146.87083443651 -0.000000000076 -1146.87083443652 -0.000000000005 -1146.87083444 18 1.142895872903e+03 -7.406421429296e+03 2.749152246300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -5.84856182e-01 -7.20850736e-01 3.57254534e-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 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 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 0.006215112 0.012459425 0.041530023 0.016544194 0.016490862 -0.045279875 -0.000191485 -0.000814167 -0.011412822 0.008643125 0.013897706 0.005160947 0.000550510 -0.001628359 0.002773849 -0.000246054 0.001779247 -0.007392851 0.004739545 0.003638198 -0.003274601 -0.008765725 0.002175416 0.008251878 0.002570448 -0.008433331 0.008608195 -0.001742299 -0.000113790 -0.000529278 0.000028407 -0.001876085 -0.000334492 -0.003856618 -0.003683699 0.000408798 -0.010823032 -0.011460641 -0.000903093 -0.003988331 0.001205857 0.015555857 -0.028963726 -0.030865730 -0.002337528 0.006408650 -0.005255463 0.008707149 0.001399696 -0.000338033 0.010416688 -0.011185831 0.005639876 -0.016210998 -0.003408425 0.005817228 -0.008332720 0.012931701 0.001475368 -0.001330151 -0.009841563 0.020748476 0.015657060 -0.001068707 -0.015071236 0.004261000 0.009591657 0.003713855 -0.009507897 -0.003483891 -0.012338895 0.002388121 0.008896422 0.002538045 -0.009095170 0.005824633 -0.010202779 -0.006565082 0.001867419 0.005714875 -0.003473080 0.003525793 0.000416910 0.006275910 -0.000016840 0.003640472 0.006182685 0.005675264 0.002184547 -0.003435920 -0.001994224 -0.000688179 -0.008521558 -0.006107139 0.002683231 0.001173626 0.003065439 -0.005893753 0.001390854 -0.000360766 -0.002263985 -0.008554053 0.000002720 0.000258879 0.007767980 -0.004987851 -0.005389768 -0.000883663 0.001704853 0.001876131 -0.003982817 0.001850708 0.007749031 0.004411366 -0.002790996 -0.000566642 -0.013946640 0.005272502 0.001939091 -0.011628464 -0.006797446 -0.001783791 0.000715537 -0.004518970 0.003996239 0.003558220 0.006563970 0.004301422 -0.011410344 -0.004727322 -0.004501367 0.011489934 0.008245798 -0.003525582 -0.000306950 0.005879559 0.003434572 -0.000610233 -0.005732692 -0.002381660 0.011920903 -0.005208354 -0.005140577 0.012923062 0.000922155 0.007203294 -0.001239252 -0.004473731 0.001174925 0.005158613 -0.000289919 0.006881516 0.000290154 -0.001624848 -0.006584312 0.001183940 0.005080204 0.000972957 -0.004488307 0.003196302 -0.005205826 -0.003174509 0.045279875 0.008859737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.90141708763 -1146.90166470011 -0.000247612479 -1146.90166499319 -0.000000293080 -1146.90178495969 -0.000119966495 -1146.90178004066 0.000004919023 -1146.90178895553 -0.000008914870 -1146.90179062280 -0.000001667268 -1146.90179072550 -0.000000102694 -1146.90179073651 -0.000000011013 -1146.90179073696 -0.000000000450 -1146.90179073708 -0.000000000121 -1146.90179073713 -0.000000000045 -1146.90179074 12 1.141188638805e+03 -7.285673763552e+03 2.690016238979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754744 -18.746199 -14.045701 -14.034219 -13.988236 -13.986999 -10.035969 -10.012488 -9.969668 -9.964265 -9.921048 -9.915674 -9.914577 -9.912590 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15.956898 15.955306 15.958129 15.958142 15.958402 15.955982 15.955973 15.956221 15.955022 15.954526 2.197703 2.622197 2.300662 1.727908 1.834584 1.922156 1.503279 1.457881 1.565308 1.572292 1.467884 1.399867 1.613499 1.614969 1.607655 1.819870 1.521169 1.527988 1.355717 1.571795 1.437913 1.574918 1.415664 1.361221 1.302601 1.501608 1.155127 1.119402 1.124206 1.328180 1.202729 1.321569 1.101263 1.115675 1.233783 1.236106 1.195634 1.234888 1.658367 1.839085 1.859829 1.271927 1.231775 1.390109 1.483923 1.492775 1.347169 1.183007 1.454429 1.204860 1.537084 1.274326 1.205630 1.095175 1.392213 1.162783 1.419535 1.134017 1.394408 1.417653 1.496051 1.377922 2.211455 2.251498 1.959065 1.128646 2.373613 1.203755 1.754883 1.659850 2.237671 1.364256 1.399557 2.279945 1.375447 1.496177 1.240634 1.433504 1.230636 1.375888 1.253791 1.280011 1.101431 1.385791 1.150114 1.507860 1.344571 1.331758 1.190438 1.368091 1.279085 1.316083 1.116621 1.327622 1.267641 1.254142 1.434289 1.415637 1.508879 1.419099 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2.873233 2.864643 2.904873 2.785275 2.906899 3.044429 2.852611 2.893947 2.826589 3.039124 2.840754 3.150266 2.987974 2.954552 2.944581 2.916894 2.821587 2.732454 2.907565 2.744354 2.718397 2.649996 2.871556 2.625943 2.722490 2.788256 2.674545 2.723716 2.684616 2.822902 2.674116 2.677855 2.734079 2.775216 2.682775 2.761001 3.135595 2.792777 2.709149 2.735481 2.845507 2.723887 2.995236 3.021717 2.881446 3.696468 2.924623 3.432042 3.504988 3.995552 3.843968 5.145934 5.209100 57.407325 57.399707 57.409575 57.398793 57.405862 57.414077 57.404561 57.406123 57.412944 57.413003 57.391710 57.407910 57.390929 57.363175 57.391896 57.389077 57.388940 57.388641 57.395766 57.381214 80.072710 80.073059 80.076020 80.072806 105.844507 105.841619 1.141188638805D+03 PT14950.900S 2017-06-15T21:19:23.000+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 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 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 1.13247 0.85918 0.97490 0.83984 1.15469 1.16476 1.07953 0.37451 0.37788 0.21232 1.13244 0.85925 0.97006 0.83420 1.16145 1.17784 1.07273 0.39407 0.39667 0.22949 1.15906 0.83116 0.81029 0.75413 1.09620 1.08030 0.96636 0.34511 0.32689 0.09622 1.15910 0.83100 0.82741 0.66801 1.07902 1.06489 0.99584 0.28498 0.25132 0.01989 1.15938 0.83082 0.83587 0.74269 0.92188 0.93429 1.17223 0.06585 0.06131 0.31213 1.15939 0.83083 0.83570 0.73781 0.92728 0.93243 1.16368 0.07353 0.04678 0.33131 1.17429 0.81383 0.73311 0.52468 0.91344 0.91277 0.77101 -0.00402 -0.01390 -0.15253 1.17424 0.81414 0.72345 0.63307 0.84601 0.90580 0.93521 0.05993 0.15813 0.22199 1.17424 0.81413 0.72347 0.63428 0.90566 0.84714 0.93351 0.16112 0.05894 0.21939 1.17424 0.81422 0.72363 0.60903 0.90207 0.86686 0.91251 0.16756 0.05555 0.20528 1.17424 0.81422 0.72374 0.60814 0.86898 0.89869 0.91372 0.05927 0.16076 0.20898 1.17424 0.81426 0.72391 0.60503 0.88217 0.88650 0.91276 0.09904 0.10913 0.18790 1.17443 0.81387 0.78710 0.25972 0.82309 0.83730 0.86903 0.10854 0.13269 0.09438 1.17428 0.81418 0.74115 0.63013 0.81011 0.85730 0.97616 0.04730 0.10305 0.20460 1.17437 0.81433 0.79138 0.08739 0.82889 0.83208 0.88578 0.16619 0.17659 0.10368 1.17426 0.81410 0.72937 0.63745 0.89960 0.86035 0.90238 0.10131 0.10586 0.15875 1.17427 0.81415 0.73138 0.62625 0.85885 0.86214 0.93899 0.07340 0.12990 0.17308 1.17425 0.81411 0.73059 0.62866 0.85260 0.87424 0.93689 0.06887 0.13010 0.18429 1.17428 0.81414 0.73276 0.61939 0.89725 0.85853 0.90104 0.11490 0.10296 0.16367 1.17424 0.81408 0.72993 0.68604 0.85944 0.91872 0.89829 0.11031 0.16335 0.18134 1.17434 0.81388 0.75791 0.35972 0.85234 0.92064 0.84135 0.03096 -0.21590 -0.01799 1.17434 0.81398 0.75327 0.52210 0.85987 0.92774 0.85290 0.22739 0.02907 0.24037 1.17435 0.81400 0.75435 0.52941 0.85123 0.94516 0.83954 0.14907 0.20781 0.15032 1.17438 0.81410 0.75475 0.50931 0.84493 0.94335 0.83815 0.10098 0.16185 0.11500 1.17438 0.81410 0.75577 0.50907 0.85657 0.92322 0.84558 0.19960 -0.04277 0.20304 1.17438 0.81413 0.75542 0.51673 0.84937 0.93430 0.84225 0.13664 0.06842 0.15246 0.51677 0.26102 0.51372 0.24844 0.51376 0.24704 0.51685 0.26768 0.52010 0.27892 0.51841 0.26284 0.51845 0.26292 0.52012 0.27820 0.51803 0.27240 0.51958 0.26844 0.49001 0.19244 0.51775 0.23685 0.51377 0.24151 0.51753 0.27007 0.52099 0.27104 0.51872 0.26729 0.51849 0.28672 0.51818 0.28784 0.51948 0.23954 0.51950 0.27016 0.51775 0.28338 0.51972 0.28326 0.51970 0.26191 0.52162 0.22691 0.52033 0.23522 0.52131 0.24840 0.52100 0.24913 0.52071 0.24707 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 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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 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 1.13252 0.85916 0.97492 0.85452 1.20190 1.08577 1.08856 0.42251 0.31302 0.30237 1.13251 0.85919 0.97338 0.85092 1.14613 1.19781 1.03882 0.37878 0.41054 0.27124 1.15910 0.83116 0.81297 0.75509 1.05225 1.06086 1.01378 0.28118 0.29615 0.19258 1.15927 0.83089 0.83296 0.68977 1.03369 1.03174 1.01280 0.19580 0.23834 0.13111 1.15921 0.83115 0.81738 0.68277 0.94406 1.13613 0.98562 0.08030 0.31176 0.11488 1.15941 0.83087 0.83133 0.75569 0.96664 1.08845 0.95226 0.14485 0.26266 0.10617 1.17439 0.81386 0.73133 0.54805 0.90202 0.85880 0.79491 -0.00994 -0.03562 -0.07153 1.17429 0.81416 0.72298 0.64810 0.83130 0.89050 0.93951 0.05035 0.13935 0.23250 1.17429 0.81416 0.72288 0.65022 0.90947 0.87519 0.87656 0.16910 0.11865 0.13331 1.17429 0.81424 0.72243 0.62652 0.89619 0.87496 0.88521 0.17016 0.11145 0.13852 1.17429 0.81424 0.72242 0.62670 0.85528 0.88156 0.91967 0.05282 0.14096 0.22732 1.17430 0.81429 0.72270 0.62386 0.87492 0.89597 0.88459 0.10958 0.14902 0.14015 1.17452 0.81391 0.78632 0.28556 0.82991 0.84287 0.81759 0.10254 0.12688 0.09900 1.17432 0.81430 0.73907 0.66644 0.77220 0.88225 0.96741 0.03093 0.14380 0.18821 1.17448 0.81439 0.79288 0.12001 0.83133 0.81939 0.84892 0.12987 0.19059 0.08759 1.17431 0.81418 0.73193 0.64086 0.86442 0.90129 0.87329 0.08602 0.16109 0.13935 1.17432 0.81418 0.73154 0.64281 0.92010 0.87838 0.83905 0.12296 0.15497 0.09984 1.17432 0.81416 0.73149 0.63423 0.91203 0.87292 0.85094 0.11786 0.14256 0.10668 1.17433 0.81416 0.73260 0.62590 0.86092 0.90230 0.86846 0.10444 0.14423 0.12734 1.17431 0.81412 0.72967 0.67755 0.84802 0.91013 0.88520 0.07585 0.21845 0.14695 1.17442 0.81397 0.75717 0.39991 0.86082 0.89291 0.82274 -0.04316 -0.18033 0.05286 1.17439 0.81406 0.75088 0.55564 0.88023 0.89883 0.83323 0.14205 0.16948 0.22819 1.17439 0.81402 0.75154 0.55875 0.87993 0.90997 0.82274 0.08776 0.22630 0.15489 1.17442 0.81415 0.75534 0.51897 0.87557 0.90547 0.82126 0.09148 0.13967 0.12512 1.17442 0.81414 0.75486 0.52456 0.87480 0.89691 0.83096 0.06501 0.08377 0.20912 1.17442 0.81417 0.75492 0.53321 0.88815 0.88546 0.82849 0.17266 0.01991 0.17501 0.51307 0.26842 0.50972 0.25991 0.50964 0.26038 0.51294 0.26550 0.51424 0.29125 0.51384 0.27208 0.51385 0.27159 0.51420 0.29130 0.51301 0.28380 0.51487 0.27661 0.48864 0.19105 0.51137 0.24874 0.51078 0.24903 0.51139 0.29255 0.51265 0.24605 0.51338 0.25531 0.51173 0.29347 0.50987 0.29891 0.51425 0.26097 0.51534 0.28137 0.50980 0.30663 0.51150 0.29658 0.51222 0.26780 0.51645 0.25258 0.51210 0.22141 0.51645 0.26030 0.51641 0.26001 0.51615 0.25773 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 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 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 -0.235260 -0.259324 -0.455131 -0.156366 -0.063260 -0.098325 0.293731 -0.443037 -0.443832 -0.413973 -0.415259 -0.389399 0.120900 -0.378921 0.190564 -0.386732 -0.378132 -0.357184 -0.354683 -0.480261 0.448703 -0.447000 -0.380271 -0.221440 -0.228556 -0.246407 0.218510 0.230370 0.229979 0.221562 0.194517 0.214080 0.214558 0.194502 0.203194 0.208520 0.320307 0.239896 0.240187 0.196061 0.241304 0.231319 0.194798 0.191216 0.224777 0.203298 0.183571 0.191917 0.219980 0.230971 0.266492 0.223255 0.223587 0.226127 0.00000 -1.02707384e+00 -6.67785095e-01 5.67897145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6106 -1.6973 1.4435 3.4321 -134.8918 -150.4566 -163.3131 7.4952 -2.5903 -8.8317 14.6621 -0.9028 -13.7593 7.4952 -2.5903 -8.8317 -133.9152 7.1294 46.4860 13.9382 -65.6641 -36.4337 22.2447 12.3569 -5.1851 3.4679 -16797.9689 -1577.7223 -1519.6743 -45.4319 -127.0466 22.6430 62.7125 211.0659 63.1487 -3086.9251 -3203.4334 -494.4350 -49.4884 150.5846 52.9443 0 -1146.9017907 5.939E-9 2.584E-5 10.9008837,-0.6711812,-10.2297026,5.5724752,-1.9258202,-6.5661269 C01 [X(C20H28N4O2)] -1.0270738 -0.6677851 0.5678971 @ -0.000007233 -0.000015475 -0.000021541 -0.000011807 0.000012027 0.000011519 0.000015197 0.000034065 0.000022573 0.000039162 0.000120966 0.000031311 0.000010006 -0.000015416 -0.000000587 -0.000017834 -0.000003298 -0.000011527 -0.000007828 0.000025681 -0.000064777 0.000003840 -0.000020301 0.000014766 0.000009248 -0.000028082 0.000048256 0.000005853 0.000021992 -0.000000283 -0.000001048 0.000017384 0.000006223 -0.000005781 -0.000005266 0.000013044 0.000013704 -0.000008576 0.000021786 -0.000065958 -0.000038151 -0.000007900 -0.000005964 -0.000112490 -0.000026492 0.000000922 0.000002055 -0.000016887 -0.000006609 0.000028044 0.000004855 0.000006033 -0.000005921 0.000010851 0.000009706 -0.000002401 0.000001543 0.000025743 -0.000027167 0.000010293 -0.000013690 0.000107120 -0.000047530 0.000073642 -0.000055095 -0.000018983 -0.000066892 -0.000050646 0.000062904 -0.000059200 -0.000022461 0.000047256 0.000058231 -0.000048693 -0.000026870 -0.000004906 0.000058461 -0.000028945 -0.000005178 0.000003662 0.000002130 0.000002639 0.000003016 -0.000000415 -0.000002319 0.000003493 -0.000003040 -0.000001102 0.000003769 0.000003986 -0.000001041 -0.000003711 0.000006546 0.000002355 -0.000000118 0.000002135 0.000002016 0.000002811 0.000005918 0.000000536 0.000004840 0.000009067 0.000001156 0.000008884 0.000006955 0.000002434 0.000006995 0.000013535 -0.000004014 -0.000001694 0.000006838 0.000011829 0.000007519 -0.000015878 0.000001936 -0.000007708 -0.000001418 -0.000002888 -0.000006854 -0.000003014 -0.000005292 -0.000005353 -0.000000593 -0.000002985 -0.000002604 -0.000011668 0.000003429 -0.000012152 -0.000015673 -0.000006559 0.000001970 0.000003493 0.000000714 -0.000002782 0.000001905 0.000001576 0.000002045 -0.000005250 -0.000000815 0.000013325 -0.000006308 0.000006681 0.000009552 -0.000008227 -0.000003551 0.000002686 -0.000002787 -0.000008444 0.000010081 0.000005778 0.000015591 0.000000786 -0.000020619 0.000005031 0.000001671 -0.000003545 -0.000007724 -0.000000788 -0.000003409 -0.000002547 -0.000011698 -0.000001297 328.23959999999977 AuxInfo=1/0/N:26,12,24,25,10,11,22,23,8,9,18,19,16,17,20,14,21,13,15,7,3,6,5,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,25.1,26.1/rA:54O1O1NNNNCCCCCCC3CC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s4s7;s4s5;s2s3s4;s5;s5;s6s16;s6s17;s6;s20;s21;s21;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000088960 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:26,12,24,25,10,11,22,23,8,9,18,19,16,17,20,14,21,13,15,7,3,6,5,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,25.1,26.1/rA:54O1O1NNNNCCCCCCC3CC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s4s7;s4s5;s2s3s4;s5;s5;s6s16;s6s17;s6;s20;s21;s21;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23103.inp" -scrdir="/scratch/" chk=000088960-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088960 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 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 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 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 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 (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| 0.000468 0.000098 0.082842 0.023427 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.749388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.5671719501 316 736 316 96 96 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 54 54 54 1.00e+00 60 F C20H28N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:26,12,24,25,10,11,22,23,8,9,18,19,16,17,20,14,21,13,15,7,3,6,5,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,25.1,26.1/rA:54O1O1NNNNCCCCCCC3CC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s4s7;s4s5;s2s3s4;s5;s5;s6s16;s6s17;s6;s20;s21;s21;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048005 0.0718156 0.0705363 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= 22578 NPrTT= 114156 LenC2= 17722 LenP2D= 53896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.03D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 295 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1146.38183135981 -1146.16872148785 0.213109871959 -1146.70626339591 -0.537541908059 -1146.78346888476 -0.077205488853 -1146.87545637887 -0.091987494109 -1146.89997582250 -0.024519443629 -1146.90102777108 -0.001051948579 -1146.90117910732 -0.000151336239 -1146.90120214093 -0.000023033615 -1146.90163466464 -0.000432523706 -1146.90163603400 -0.000001369366 -1146.90163237720 0.000003656802 -1146.90163960217 -0.000007224970 -1146.90163995755 -0.000000355381 -1146.90163996387 -0.000000006317 -1146.90163996413 -0.000000000261 -1146.90163996417 -0.000000000037 -1146.90163996417 0.000000000000 -1146.90163996 18 1.141189442351e+03 -7.285675065427e+03 2.690016811161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 650000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 3.20D+02 6.69D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.17D+02 3.02D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.68D-01 5.40D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.92D-04 9.11D-04. 90 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.08D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.47D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 747 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.213 -9.976 217.411 29.680 -0.729 201.704 422.254 -26.326 394.648 77.654 0.024 402.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8975S 2017-06-15T21:57:10.000+02:00 -18.75473 -18.74620 -14.04570 -14.03422 -13.98818 -13.98699 -10.03597 -10.01246 -9.96965 -9.96425 -9.92104 -9.91568 -9.91458 -9.91259 -9.90971 -9.90937 -9.90905 -9.90739 -9.90690 -9.90674 -9.90293 -9.90118 -9.89995 -9.89963 -9.89902 -9.89359 -0.98469 -0.95648 -0.89642 -0.86325 -0.84047 -0.81285 -0.76821 -0.76057 -0.69758 -0.69166 -0.68655 -0.68594 -0.66884 -0.66590 -0.62184 -0.59702 -0.57894 -0.57612 -0.56679 -0.55954 -0.53906 -0.52913 -0.51695 -0.51449 -0.48915 -0.46141 -0.45868 -0.45164 -0.44730 -0.43853 -0.42271 -0.42099 -0.41138 -0.40915 -0.40771 -0.40547 -0.39451 -0.39079 -0.38118 -0.37993 -0.37327 -0.36730 -0.36254 -0.35931 -0.35647 -0.35491 -0.35087 -0.34913 -0.34349 -0.33627 -0.33440 -0.32292 -0.31514 -0.30958 -0.30221 -0.30190 -0.29395 -0.29242 -0.29063 -0.28737 -0.28408 -0.28142 -0.24119 -0.23387 -0.22423 -0.21949 -0.21418 -0.21297 -0.16801 -0.16215 -0.05423 -0.03251 -0.03138 0.00470 0.04118 0.07594 0.07869 0.08505 0.09076 0.09165 0.09367 0.09902 0.10102 0.10418 0.10471 0.10774 0.11078 0.12277 0.12596 0.12800 0.12982 0.13087 0.13661 0.14055 0.14608 0.14617 0.15071 0.15669 0.15790 0.16025 0.16293 0.16667 0.17335 0.17632 0.17717 0.17774 0.17960 0.18084 0.18712 0.18934 0.19081 0.19718 0.20027 0.20514 0.20690 0.20799 0.21464 0.21972 0.21994 0.22549 0.22833 0.23378 0.23892 0.24472 0.25385 0.25788 0.27142 0.27408 0.27761 0.28221 0.29087 0.29146 0.29373 0.29443 0.30243 0.30947 0.31396 0.32126 0.32528 0.33040 0.33411 0.33503 0.34312 0.34524 0.35066 0.35550 0.35977 0.36323 0.37305 0.37395 0.37594 0.37961 0.38298 0.38818 0.39478 0.40381 0.40483 0.40974 0.41606 0.41888 0.42009 0.42558 0.43384 0.44300 0.44689 0.44902 0.45682 0.46209 0.47296 0.47468 0.48693 0.49120 0.49978 0.50493 0.51223 0.51325 0.51524 0.51995 0.52771 0.54303 0.55241 0.57227 0.57915 0.60482 0.61087 0.61982 0.63227 0.63750 0.65875 0.66899 0.68414 0.68841 0.70816 0.71317 0.71845 0.72676 0.73858 0.75374 0.76423 0.77628 0.78380 0.79839 0.81694 0.82313 0.82874 0.84825 0.86545 0.86984 0.88248 0.89302 0.90649 0.90915 0.91924 0.92415 0.92543 0.94243 0.95251 0.95656 0.96152 0.97352 0.97990 0.99874 1.00090 1.01968 1.02115 1.03105 1.03835 1.05767 1.07174 1.08502 1.08897 1.09709 1.10789 1.11896 1.13162 1.13589 1.14546 1.16022 1.16279 1.16414 1.17096 1.17271 1.18027 1.18211 1.19791 1.21003 1.22056 1.23402 1.25928 1.26765 1.27629 1.33504 1.34041 1.37445 1.38670 1.43675 1.47418 1.49656 1.50414 1.52698 1.54362 1.58640 1.69216 1.74308 22.33271 22.36442 22.43005 22.50143 22.53626 22.54435 22.55528 22.56433 22.58594 22.58989 22.62035 22.62399 22.64204 22.66110 22.66554 22.67202 22.67342 22.67813 22.69860 22.78408 31.47344 31.52835 31.53883 31.54851 41.55076 41.56635 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 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 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 -0.235575 -0.259350 -0.455435 -0.156739 -0.063148 -0.098324 0.294477 -0.443278 -0.444169 -0.414122 -0.415504 -0.389104 0.121966 -0.379072 0.190609 -0.386385 -0.378517 -0.357802 -0.354325 -0.480105 0.448690 -0.447018 -0.380274 -0.221386 -0.228592 -0.246392 0.218524 0.230354 0.229983 0.221580 0.194495 0.214071 0.214594 0.194533 0.203137 0.208518 0.320317 0.239923 0.240149 0.195992 0.241243 0.231298 0.194921 0.191361 0.224898 0.203205 0.183550 0.191891 0.219937 0.230949 0.266492 0.223242 0.223603 0.226114 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 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 -0.235575 -0.259350 -0.135118 -0.156739 -0.063148 -0.098324 0.294477 0.005601 0.007394 -0.005556 -0.006377 0.022551 0.121966 0.101000 0.190609 0.050849 0.047702 0.058457 0.032430 -0.068277 0.448690 -0.216070 -0.113782 0.001856 -0.004988 -0.020278 0.00000 -1.04440022e+00 8.46219756e-01 -1.26469016e-01 3.01213039e+02 -9.97597093e+00 2.17410533e+02 2.96799371e+01 -7.29366426e-01 2.01704380e+02 -11.5312 -6.0078 -3.0962 0.0005 0.0009 0.0010 6.7749 11.3082 16.1959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4101 7.6240 16.0076 26.1955 40.6585 52.9124 63.2000 88.7661 91.9961 125.7576 163.0548 164.5692 177.2823 209.0912 217.3094 236.9335 253.8362 262.7887 272.5981 282.8036 303.9741 330.7873 362.6938 377.7580 391.5964 400.8657 405.7765 422.4179 448.5950 460.3356 480.7409 483.2686 491.2288 511.5536 582.6296 594.4898 604.8045 610.1444 618.9738 667.8290 686.7648 704.4641 706.5252 729.6727 738.7535 769.4479 778.1370 792.3187 808.5005 813.7703 844.3457 850.0001 856.6844 859.6328 904.5155 912.3886 916.0126 928.4688 944.4883 978.6534 982.0227 989.7030 993.3002 996.6559 1004.0170 1010.2494 1017.4793 1025.9679 1052.9921 1057.2530 1063.0973 1074.9145 1083.6516 1092.5991 1099.6113 1110.2314 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1.2639 2.7468 2.6913 3.1935 2.1669 3.4049 4.0542 4.3313 9.2135 2.6068 4.0055 3.5958 9.2209 2.2103 5.2229 6.0443 1.5845 3.9829 1.5091 3.1260 3.8902 3.2831 1.5565 1.5942 2.7203 1.2606 2.0387 2.5391 1.5457 1.3936 2.2091 2.1910 1.4169 5.4901 1.8605 1.5070 2.4030 1.9970 2.4866 2.0860 1.9449 1.7732 1.5032 1.6858 2.7038 2.3550 1.6312 3.7495 2.5814 1.6099 2.9764 2.6596 2.2306 1.0648 1.1142 1.4359 1.7724 1.4870 2.3268 1.6284 1.4371 1.6130 1.2098 1.5455 2.1257 1.4647 2.5673 1.3787 1.3701 1.4247 1.3698 1.3471 1.3718 1.4276 1.4934 1.5067 1.4355 1.7114 2.4290 1.5609 1.6277 2.1263 1.4580 2.0534 1.0989 1.1008 1.0838 1.0864 1.0893 1.1061 1.0842 1.1192 1.0814 1.1436 1.0925 2.0712 6.1734 6.1403 11.3744 9.7377 1.0706 1.0706 1.0693 1.0697 1.0690 1.0656 1.0661 1.0612 1.0861 1.0601 1.0611 1.0580 1.0897 1.0958 1.0933 1.1025 1.0907 1.0902 1.0908 1.1034 1.1033 1.1058 1.0867 1.0862 1.0916 1.0954 1.1014 1.0797 0.0001 0.0001 0.0008 0.0017 0.0045 0.0090 0.0077 0.0158 0.0230 0.0493 0.0813 0.0898 0.0720 0.1089 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