Gaussian 09 GINC-KIMIK2065 CBGUSER 000218101 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 403.77629999999965 0 1 AuxInfo=1/0/N:15,27,29,22,25,28,24,11,12,8,9,23,18,21,10,14,13,26,7,17,16,20,19,1,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,18.3,20.3,21.3,22.3,23.3/rA:58ClSOONNCCCCCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s5;s5;s7s8;s7s9;s10;s6s13;s13;s6;s6;s3;s2s16;s2s17;s16;s17;s4s18;s19;s20;s1s21;s22;s24s26;s25s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s18;s18;s21;s22;s23;s23;s24;s25;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30128.inp" -scrdir="/scratch/" chk=000218101.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218101 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 26 19 20 7 18 23 58 8 9 10 14 16 17 11 12 30 11 31 32 12 33 34 13 35 36 37 38 39 40 14 15 41 42 43 44 45 46 19 21 20 22 23 47 48 24 25 26 49 27 50 51 52 28 53 29 54 28 29 55 56 57 1.7306 1.7471 1.7482 1.4517 1.4372 1.4351 0.9887 1.5007 1.5012 1.4999 1.4921 1.4181 1.4276 1.5329 1.5341 1.1161 1.5338 1.1152 1.1113 1.5352 1.1113 1.1126 1.5497 1.1112 1.1119 1.1118 1.1047 1.1037 1.1112 1.5497 1.527 1.1221 1.1156 1.1144 1.0938 1.1011 1.0966 1.4128 1.4146 1.4077 1.4131 1.5321 1.1034 1.1073 1.3933 1.395 1.392 1.0899 1.3939 1.0903 1.1054 1.1063 1.3995 1.0933 1.3972 1.0922 1.3943 1.399 1.0904 1.0878 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 19 7 23 8 8 9 14 14 16 3 3 3 11 11 12 5 5 5 11 11 31 5 5 5 12 12 33 5 5 5 13 13 35 7 7 7 8 8 37 7 7 7 9 9 39 10 10 10 14 14 15 6 6 6 13 13 42 13 13 13 44 44 45 6 6 19 6 6 20 3 3 3 23 23 47 2 2 16 2 2 17 16 16 26 17 17 27 4 4 4 18 18 51 19 19 28 20 20 29 1 1 21 22 22 29 24 24 26 25 25 27 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 18 58 9 10 10 16 17 17 11 12 30 12 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 14 15 41 15 41 41 13 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 22 22 23 47 48 47 48 48 16 24 24 17 25 25 26 49 49 27 50 50 18 51 52 51 52 52 28 53 53 29 54 54 21 28 28 29 55 55 26 56 56 27 57 57 102.1481 115.6835 109.5544 110.9819 111.0306 110.4506 117.6607 118.4904 122.7724 103.205 109.6187 109.1364 111.0927 111.9507 111.4938 109.8564 107.6247 112.9642 109.2432 110.1827 106.8391 109.7379 112.9754 107.7961 110.0647 109.0946 107.0502 109.573 112.6741 108.5012 110.3011 109.0877 106.5941 110.5541 108.8732 110.6587 110.1882 110.7533 105.6891 110.7004 111.1475 108.6899 110.2418 109.8667 106.075 108.8269 111.2237 108.5164 111.2776 108.6361 108.2856 111.7851 108.4804 109.5204 110.7639 110.3647 105.7285 112.627 110.1277 111.5442 107.0655 107.7872 107.4486 122.3649 119.4885 118.0952 122.1415 119.5637 118.2225 110.853 110.8479 101.6814 111.6617 111.8121 109.5727 121.2733 116.9754 121.6344 121.5728 117.0269 121.3346 118.9826 120.7812 120.2285 120.2541 120.0539 119.6918 110.9709 109.4556 102.8281 111.3709 112.1142 109.7653 120.2105 120.3839 119.4023 119.8122 120.3179 119.8689 118.2328 118.7075 123.0596 120.7793 119.4406 119.7793 117.9737 120.8796 121.1466 119.5803 120.1366 120.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 18 18 18 7 7 7 58 58 58 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 16 17 17 17 14 14 17 17 14 14 16 16 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 10 10 10 15 15 15 41 41 41 10 10 10 14 14 14 41 41 41 6 6 21 21 6 6 19 19 6 6 22 22 6 6 20 20 3 3 3 47 47 47 48 48 48 2 2 16 16 2 2 17 17 16 16 49 49 17 17 50 50 19 19 53 53 20 20 54 54 1 1 21 21 22 22 55 55 2 2 2 2 3 3 3 3 3 3 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 19 19 20 20 7 7 7 18 18 18 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 16 24 17 25 11 12 30 23 47 48 18 51 52 11 31 32 11 31 32 12 33 34 12 33 34 13 35 36 13 35 36 13 42 43 13 42 43 19 21 19 21 20 22 20 22 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 14 15 41 14 15 41 14 15 41 6 42 43 6 42 43 6 42 43 44 45 46 44 45 46 44 45 46 2 24 2 24 26 49 26 49 2 25 2 25 27 50 27 50 4 51 52 4 51 52 4 51 52 28 53 28 53 29 54 29 54 1 28 1 28 29 55 29 55 26 56 26 56 27 57 27 57 24 56 24 56 25 57 25 57 -25.8577 158.0103 25.1169 -157.7929 -160.9874 80.5835 -41.7889 76.3107 -48.2818 -164.6917 63.2508 -60.0668 -176.6992 -60.7801 -179.6224 62.6846 175.9649 57.1227 -60.5703 60.5659 -62.6654 179.2634 -175.8463 60.9223 -57.1488 -74.3414 48.8623 166.6487 162.099 -74.6972 43.0891 74.0697 -48.35 -163.2941 -94.4028 143.1775 28.2335 -152.8058 29.8512 15.1371 -162.2059 151.8535 -31.2948 -15.9945 160.8572 -171.7868 -50.6093 65.1325 -54.39 66.7875 -177.4708 70.9806 -167.8419 -52.1002 167.7515 -69.3784 46.9984 54.3344 177.2046 -66.4186 -71.2914 51.5788 167.9556 57.1174 -63.2772 -179.8568 174.9595 54.5649 -62.0147 -67.9615 171.6439 55.0643 -56.8477 179.7579 63.2038 68.0803 -55.3141 -171.8681 -174.7407 61.8649 -54.6891 168.0742 -68.9896 50.0243 43.4801 166.4163 -74.5698 -73.2786 49.6576 168.6715 -163.2701 -42.1655 74.5765 73.8261 -165.0693 -48.3273 -45.2958 75.8089 -167.4491 -64.0281 55.403 174.6145 57.4889 176.9201 -63.8684 176.8199 -63.749 55.4626 9.1218 -174.9272 -173.4999 2.451 176.3471 -2.6505 -1.109 179.8935 -7.5373 175.4974 175.5705 -1.3948 -176.5716 3.2274 0.4031 -179.7979 -90.4705 31.7393 155.1736 33.6589 155.8688 -80.6969 156.8348 -80.9554 42.4789 173.8941 -5.4458 -2.2229 178.4372 -175.5993 4.0364 1.4984 -178.8659 179.6761 -0.4516 -1.3207 178.5516 0.4773 -179.8519 -179.3224 0.3484 0.6089 -179.3388 179.9552 0.0076 -0.5853 179.4803 179.7774 -0.1571 -179.4078 0.5397 0.7205 -179.332 -0.392 179.5424 179.9383 -0.1273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 347 348 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= 28920 NPrTT= 143539 LenC2= 22441 LenP2D= 66366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.44D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 347 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00253 0.00389 0.00456 0.00476 0.00515 0.00549 0.00585 0.00619 0.00757 0.00852 0.01078 0.01250 0.01529 0.01652 0.01772 0.01781 0.01842 0.01925 0.01987 0.02043 0.02093 0.02096 0.02112 0.02115 0.02127 0.02129 0.02140 0.02143 0.02147 0.02156 0.02181 0.02258 0.02425 0.03133 0.03641 0.04026 0.04257 0.04362 0.04546 0.04705 0.04783 0.04944 0.05004 0.05190 0.05249 0.05350 0.05408 0.05542 0.05579 0.05677 0.05762 0.05813 0.05858 0.05990 0.06052 0.06314 0.07611 0.07731 0.07931 0.08760 0.09007 0.09074 0.09192 0.09469 0.09505 0.11186 0.11824 0.12351 0.12818 0.13025 0.13143 0.13254 0.13982 0.15473 0.15751 0.15981 0.15985 0.15997 0.15999 0.16000 0.16001 0.16005 0.16020 0.16071 0.16147 0.16421 0.16568 0.17321 0.19149 0.20405 0.20860 0.21544 0.22014 0.22365 0.22415 0.22577 0.22820 0.23047 0.23615 0.24232 0.24472 0.24693 0.24915 0.25041 0.25138 0.26697 0.27568 0.27818 0.28080 0.28352 0.28623 0.29101 0.29552 0.29845 0.30607 0.31209 0.31724 0.31852 0.31925 0.31952 0.32122 0.32155 0.32308 0.32325 0.32400 0.32417 0.32446 0.32467 0.32500 0.32607 0.32751 0.32886 0.33044 0.33122 0.33170 0.33258 0.33307 0.33480 0.33591 0.34097 0.34322 0.34433 0.34452 0.34564 0.34769 0.34832 0.35015 0.35077 0.35166 0.38772 0.38983 0.40557 0.40838 0.41094 0.41448 0.41759 0.43296 0.44159 0.44617 0.44961 0.45321 0.46052 0.46233 0.46375 0.46744 0.49016 0.51055 RFO step: Lambda=-3.49896974D-07. 1 2 3 0.00125834 0.00000143 0.00000000 0.00000075 0.00000006 0.00000006 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 A110 A111 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 3.45490 3.46685 3.47313 2.78637 2.78448 2.76772 1.87758 2.80631 2.80399 2.80012 2.80019 2.69017 2.70626 2.90105 2.91545 2.11002 2.91417 2.08603 2.12337 2.91744 2.12358 2.08913 2.93212 2.12323 2.09549 2.08861 2.08906 2.09157 2.08969 2.93486 2.91327 2.09226 2.10312 2.08556 2.09390 2.08498 2.08632 2.69121 2.68789 2.68772 2.68626 2.89257 2.10068 2.09807 2.66032 2.66130 2.65535 2.06381 2.66798 2.06754 2.09854 2.08439 2.67379 2.06856 2.67247 2.06955 2.65646 2.66849 2.06999 2.06465 2.06839 1.69524 2.00084 1.84792 1.93857 1.97148 1.96232 2.08015 2.08655 2.08487 1.86067 1.96545 1.89810 1.92205 1.91324 1.90355 1.94034 1.90556 1.93309 1.90556 1.91049 1.86718 1.93777 1.94384 1.89341 1.90484 1.91250 1.87008 1.97840 1.94084 1.87883 1.91031 1.88891 1.86190 1.93058 1.89595 1.91835 1.91313 1.91848 1.88667 1.92298 1.93894 1.89622 1.90574 1.90816 1.89132 1.89038 1.94632 1.89363 1.94853 1.89472 1.88894 1.97726 1.94338 1.86891 1.92518 1.87725 1.86633 1.93413 1.91398 1.94214 1.88494 1.88292 1.90445 2.10345 2.11678 2.06279 2.10134 2.12364 2.05800 1.83913 1.91412 1.94078 1.92683 1.93573 1.90659 2.07469 2.09313 2.11332 2.07560 2.08878 2.11764 2.08574 2.10780 2.08957 2.10848 2.09449 2.08005 1.93385 1.93647 1.85308 1.90727 1.92973 1.90286 2.10787 2.08617 2.08890 2.09602 2.08391 2.10315 2.06230 2.07802 2.14282 2.10339 2.08259 2.09702 2.05291 2.11465 2.11562 2.08174 2.09509 2.10631 -0.65430 2.55514 0.63449 -2.55829 -2.95495 1.21854 -0.89337 2.87810 0.80414 -1.30648 0.85067 -1.27125 2.94673 -1.02478 -3.12818 1.10335 3.03491 0.93151 -1.12014 1.03276 -1.09384 3.13529 -3.02195 1.13463 -0.91942 -1.31659 0.84447 2.87809 2.75566 -1.36646 0.66716 1.06556 -1.11643 3.13229 -2.34483 1.75637 -0.27810 -2.73753 0.42361 0.67260 -2.44946 2.71724 -0.44616 -0.69387 2.42590 -3.08951 -0.98899 1.07199 -0.95229 1.14823 -3.07397 1.14206 -3.04060 -0.97962 3.03132 -1.13760 0.94133 0.95714 3.07141 -1.13285 -1.14307 0.97120 3.05013 0.98685 -1.10338 3.10845 3.09025 1.00002 -1.07133 -1.15437 3.03859 0.96723 -0.99868 -3.13266 1.08406 1.15052 -0.98346 -3.04992 -3.08987 1.05933 -1.00713 3.02025 -1.11211 0.96669 0.84261 2.99343 -1.21095 -1.18019 0.97063 3.04943 -3.07123 -0.87946 1.15005 1.06247 -3.02895 -0.99943 -1.01837 1.17340 -3.08026 -1.11933 0.96002 3.06875 0.99801 3.07736 -1.09709 3.08227 -1.12156 0.98716 0.10449 -3.10576 -3.05605 0.01688 -3.14154 0.01374 0.01915 -3.10876 -0.06642 3.12724 3.09618 0.00666 3.12287 -0.03820 -0.04001 3.08210 -1.04435 1.09465 -3.09403 1.02110 -3.12308 -1.02858 3.13691 -1.00728 1.08723 3.02996 -0.08788 -0.04225 3.12309 -3.05852 0.06755 0.03061 -3.12650 3.12039 -0.03157 -0.03474 3.09648 0.03647 -3.12606 -3.08581 0.03485 0.02997 -3.10894 -3.13542 0.00887 -0.03454 3.11738 3.12275 -0.00851 3.13798 -0.00630 0.00685 -3.13743 0.00143 3.13263 -3.11905 0.01214 -0.00001 -0.00002 0.00000 0.00005 0.00001 0.00007 0.00006 -0.00004 0.00006 0.00003 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-0.00010 -0.00014 -0.00016 -0.00017 -0.00021 0.00006 -0.00008 -0.00005 0.00015 0.00002 0.00004 0.00180 0.00156 0.00159 0.00176 0.00152 0.00155 -0.00057 -0.00082 -0.00096 -0.00039 -0.00065 -0.00078 0.00055 0.00025 0.00033 0.00004 -0.00041 -0.00062 -0.00022 -0.00044 0.00022 0.00004 0.00010 0.00030 0.00012 0.00019 0.00065 0.00046 0.00053 -0.00027 -0.00022 -0.00041 -0.00031 -0.00025 -0.00044 -0.00072 -0.00067 -0.00086 0.00000 0.00009 0.00023 0.00000 0.00008 0.00023 0.00000 0.00008 0.00022 0.00016 0.00023 0.00017 0.00017 0.00025 0.00019 0.00019 0.00027 0.00021 0.00023 0.00015 0.00035 0.00033 0.00025 0.00046 0.00040 0.00032 0.00052 0.00003 0.00033 0.00025 -0.00005 0.00025 0.00017 0.00001 0.00032 0.00023 0.00097 0.00086 0.00105 0.00076 0.00065 0.00084 0.00068 0.00057 0.00076 -0.00003 -0.00039 0.00026 -0.00010 0.00029 0.00039 -0.00001 0.00010 -0.00015 -0.00001 0.00006 0.00019 0.00005 0.00007 -0.00016 -0.00014 0.00174 0.00183 0.00159 0.00143 0.00151 0.00127 0.00154 0.00162 0.00139 -0.00029 -0.00009 0.00007 0.00027 0.00002 0.00004 -0.00012 -0.00010 0.00003 0.00014 -0.00007 0.00004 0.00006 -0.00008 0.00003 -0.00010 0.00005 0.00007 -0.00015 -0.00013 0.00000 0.00012 -0.00001 0.00011 -0.00005 -0.00006 -0.00016 -0.00017 0.00003 -0.00009 0.00016 0.00004 3.45494 3.46684 3.47320 2.78647 2.78451 2.76783 1.87769 2.80620 2.80413 2.80017 2.80023 2.69017 2.70649 2.90100 2.91564 2.10991 2.91431 2.08604 2.12331 2.91720 2.12355 2.08912 2.93212 2.12322 2.09553 2.08855 2.08907 2.09157 2.08981 2.93476 2.91320 2.09222 2.10318 2.08541 2.09389 2.08496 2.08633 2.69120 2.68796 2.68774 2.68638 2.89247 2.10074 2.09811 2.66028 2.66126 2.65537 2.06378 2.66795 2.06749 2.09852 2.08445 2.67383 2.06855 2.67245 2.06954 2.65643 2.66846 2.06999 2.06465 2.06841 1.69517 2.00067 1.84811 1.93854 1.97155 1.96235 2.08009 2.08673 2.08480 1.86066 1.96552 1.89763 1.92205 1.91350 1.90369 1.94032 1.90556 1.93313 1.90557 1.91044 1.86719 1.93779 1.94377 1.89344 1.90497 1.91239 1.87008 1.97867 1.94079 1.87881 1.91001 1.88896 1.86196 1.93066 1.89594 1.91850 1.91295 1.91845 1.88665 1.92314 1.93876 1.89611 1.90578 1.90825 1.89130 1.89011 1.94655 1.89376 1.94849 1.89468 1.88892 1.97730 1.94354 1.86888 1.92524 1.87693 1.86639 1.93410 1.91413 1.94192 1.88479 1.88299 1.90464 2.10340 2.11685 2.06278 2.10122 2.12383 2.05793 1.83897 1.91393 1.94105 1.92683 1.93568 1.90671 2.07465 2.09309 2.11338 2.07555 2.08876 2.11770 2.08568 2.10784 2.08958 2.10847 2.09458 2.07997 1.93385 1.93641 1.85343 1.90751 1.92928 1.90277 2.10782 2.08620 2.08892 2.09599 2.08396 2.10312 2.06229 2.07798 2.14287 2.10341 2.08260 2.09699 2.05292 2.11465 2.11561 2.08176 2.09506 2.10632 -0.65457 2.55522 0.63484 -2.55808 -2.95716 1.21630 -0.89551 2.87732 0.80355 -1.30727 0.85311 -1.26908 2.94884 -1.02488 -3.12828 1.10321 3.03475 0.93135 -1.12035 1.03282 -1.09392 3.13524 -3.02180 1.13465 -0.91938 -1.31479 0.84603 2.87968 2.75742 -1.36495 0.66870 1.06499 -1.11726 3.13133 -2.34522 1.75572 -0.27888 -2.73697 0.42386 0.67293 -2.44942 2.71684 -0.44678 -0.69410 2.42547 -3.08929 -0.98896 1.07209 -0.95199 1.14835 -3.07379 1.14271 -3.04014 -0.97909 3.03105 -1.13781 0.94092 0.95684 3.07116 -1.13329 -1.14379 0.97054 3.04927 0.98685 -1.10329 3.10868 3.09025 1.00011 -1.07110 -1.15438 3.03867 0.96746 -0.99853 -3.13243 1.08424 1.15069 -0.98321 -3.04973 -3.08968 1.05960 -1.00692 3.02048 -1.11197 0.96704 0.84294 2.99369 -1.21050 -1.17980 0.97094 3.04995 -3.07120 -0.87913 1.15031 1.06241 -3.02870 -0.99926 -1.01835 1.17372 -3.08003 -1.11836 0.96088 3.06980 0.99877 3.07801 -1.09626 3.08295 -1.12099 0.98792 0.10446 -3.10615 -3.05579 0.01679 -3.14126 0.01413 0.01914 -3.10866 -0.06657 3.12723 3.09624 0.00685 3.12292 -0.03812 -0.04018 3.08196 -1.04260 1.09648 -3.09244 1.02253 -3.12158 -1.02730 3.13845 -1.00565 1.08862 3.02967 -0.08797 -0.04218 3.12336 -3.05850 0.06759 0.03050 -3.12661 3.12042 -0.03143 -0.03482 3.09652 0.03653 -3.12614 -3.08578 0.03475 0.03002 -3.10887 -3.13556 0.00873 -0.03454 3.11750 3.12273 -0.00841 3.13793 -0.00636 0.00669 -3.13761 0.00146 3.13253 -3.11889 0.01218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.006203 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.549846e-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 R58 R59 R60 R61 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 26 19 20 7 18 23 58 8 9 10 14 16 17 11 12 30 11 31 32 12 33 34 13 35 36 37 38 39 40 14 15 41 42 43 44 45 46 19 21 20 22 23 47 48 24 25 26 49 27 50 51 52 28 53 29 54 28 29 55 56 57 1.8283 1.8346 1.8379 1.4745 1.4735 1.4646 0.9936 1.485 1.4838 1.4818 1.4818 1.4236 1.4321 1.5352 1.5428 1.1166 1.5421 1.1039 1.1236 1.5438 1.1238 1.1055 1.5516 1.1236 1.1089 1.1052 1.1055 1.1068 1.1058 1.5531 1.5416 1.1072 1.1129 1.1036 1.108 1.1033 1.104 1.4241 1.4224 1.4223 1.4215 1.5307 1.1116 1.1103 1.4078 1.4083 1.4051 1.0921 1.4118 1.0941 1.1105 1.103 1.4149 1.0946 1.4142 1.0952 1.4057 1.4121 1.0954 1.0926 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 A110 A111 19 7 23 8 8 9 14 14 16 3 3 3 11 11 12 5 5 5 11 11 31 5 5 5 12 12 33 5 5 5 13 13 35 7 7 7 8 8 37 7 7 7 9 9 39 10 10 10 14 14 15 6 6 6 13 13 42 13 13 13 44 44 45 6 6 19 6 6 20 3 3 3 23 23 47 2 2 16 2 2 17 16 16 26 17 17 27 4 4 4 18 18 51 19 19 28 20 20 29 1 1 21 22 22 29 24 24 26 25 25 27 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 18 58 9 10 10 16 17 17 11 12 30 12 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 14 15 41 15 41 41 13 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 22 22 23 47 48 47 48 48 16 24 24 17 25 25 26 49 49 27 50 50 18 51 52 51 52 52 28 53 53 29 54 54 21 28 28 29 55 55 26 56 56 27 57 57 97.1299 114.6398 105.8781 111.0716 112.9573 112.4328 119.184 119.5505 119.4545 106.6084 112.6119 108.7533 110.1253 109.6205 109.0652 111.173 109.1807 110.7578 109.1805 109.4627 106.9815 111.0262 111.3736 108.4846 109.1391 109.5784 107.1478 113.3539 111.2018 107.6491 109.4528 108.2266 106.6792 110.6141 108.6299 109.9131 109.6145 109.9209 108.098 110.1785 111.0929 108.6456 109.1907 109.3293 108.3646 108.3106 111.5159 108.497 111.6425 108.5595 108.2283 113.2884 111.3474 107.0808 110.3045 107.5585 106.9331 110.8172 109.6631 111.2762 107.9993 107.8836 109.117 120.519 121.2827 118.1892 120.3979 121.6758 117.915 105.3745 109.671 111.1986 110.3992 110.9089 109.2398 118.8709 119.9277 121.0844 118.923 119.6783 121.3318 119.5041 120.7678 119.7235 120.8068 120.0056 119.1784 110.8017 110.9516 106.1736 109.2787 110.5656 109.0257 120.772 119.5288 119.6852 120.0932 119.3991 120.5017 118.1611 119.0616 122.7746 120.5155 119.3234 120.1501 117.6229 121.1608 121.2162 119.2747 120.0398 120.6827 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 20 20 19 19 18 18 18 7 7 7 58 58 58 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 16 17 17 17 14 14 17 17 14 14 16 16 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 10 10 10 15 15 15 41 41 41 10 10 10 14 14 14 41 41 41 6 6 21 21 6 6 19 19 6 6 22 22 6 6 20 20 3 3 3 47 47 47 48 48 48 2 2 16 16 2 2 17 17 16 16 49 49 17 17 50 50 19 19 53 53 20 20 54 54 1 1 21 21 22 22 55 2 2 2 2 3 3 3 3 3 3 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 19 19 20 20 7 7 7 18 18 18 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 16 24 17 25 11 12 30 23 47 48 18 51 52 11 31 32 11 31 32 12 33 34 12 33 34 13 35 36 13 35 36 13 42 43 13 42 43 19 21 19 21 20 22 20 22 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 14 15 41 14 15 41 14 15 41 6 42 43 6 42 43 6 42 43 44 45 46 44 45 46 44 45 46 2 24 2 24 26 49 26 49 2 25 2 25 27 50 27 50 4 51 52 4 51 52 4 51 52 28 53 28 53 29 54 29 54 1 28 1 28 29 55 29 55 26 56 26 56 27 57 27 57 24 56 24 56 25 57 25 -37.4884 146.3989 36.3538 -146.5794 -169.3064 69.8175 -51.1862 164.903 46.074 -74.8561 48.74 -72.8375 168.8353 -58.7157 -179.2314 63.2173 173.8875 53.3717 -64.1796 59.1727 -62.6726 179.6388 -173.145 65.0098 -52.6789 -75.435 48.3845 164.9023 157.8879 -78.2925 38.2252 61.052 -63.9668 179.4669 -134.3486 100.6325 -15.9338 -156.8486 24.2708 38.5371 -140.3435 155.6865 -25.5634 -39.756 138.9941 -177.016 -56.6651 61.4205 -54.5623 65.7886 -176.1258 65.4354 -174.2138 -56.1282 173.6819 -65.1794 53.9343 54.8402 175.9788 -64.9074 -65.4929 55.6458 174.7596 56.5422 -63.2188 178.1011 177.0581 57.2971 -61.3829 -66.1406 174.0984 55.4183 -57.2202 -179.4885 62.1122 65.9199 -56.3483 -174.7477 -177.0365 60.6953 -57.7041 173.0477 -63.7194 55.3871 48.2781 171.511 -69.3825 -67.6201 55.6128 174.7193 -175.9688 -50.3896 65.8933 60.8749 -173.5459 -57.2631 -58.3482 67.231 -176.4861 -64.1328 55.0053 175.8264 57.1819 176.32 -62.8589 176.601 -64.2609 56.5603 5.9867 -177.9472 -175.0987 0.9674 -179.9971 0.7872 1.097 -178.1186 -3.8057 179.1778 177.3981 0.3816 178.9274 -2.1884 -2.2926 176.5916 -59.8367 62.7188 -177.2746 58.5049 -178.9396 -58.933 179.7318 -57.7127 62.2938 173.6041 -5.035 -2.4209 178.9401 -175.2403 3.8701 1.754 -179.1355 178.7854 -1.8087 -1.9906 177.4153 2.0896 -179.11 -176.8038 1.9967 1.7169 -178.129 -179.6461 0.508 -1.9792 178.6127 178.9202 -0.4878 179.7932 -0.361 0.3925 -179.7617 0.0822 179.4863 -178.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 403.77629999999965 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.6170 2.3994 1.0678 2.6978 -200.8569 -185.9675 -187.6652 -0.3405 -1.4476 12.0576 -9.3604 5.5290 3.8313 -0.3405 -1.4476 12.0576 -143.6173 108.7858 14.4672 -28.1387 117.3716 -110.9534 -22.6129 34.1516 -16.9066 -2.9496 -19959.8739 -5113.7783 -1546.3542 -69.7284 -850.9826 -248.4708 276.0415 -138.6926 88.4118 -3791.6711 -3476.9592 -1093.3931 138.1615 -11.6736 -94.7211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.77629999999965 AuxInfo=1/0/N:15,27,29,22,25,28,24,11,12,8,9,23,18,21,10,14,13,26,7,17,16,20,19,1,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,18.3,20.3,21.3,22.3,23.3/rA:58ClSOONNCCCCCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s5;s5;s7s8;s7s9;s10;s6s13;s13;s6;s6;s3;s2s16;s2s17;s16;s17;s4s18;s19;s20;s1s21;s22;s24s26;s25s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s18;s18;s21;s22;s23;s23;s24;s25;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248178 0.0560794 0.0486636 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= 338 340 341 341 341 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 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= 28920 NPrTT= 143539 LenC2= 21792 LenP2D= 64334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.77D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 330 330 330 332 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2009.60421041946 -2009.71334929474 -0.109138875277 -2010.05627672330 -0.342927428556 -2010.02868308413 0.027593639170 -2010.14346853404 -0.114785449910 -2010.14846299527 -0.004994461232 -2010.14876182933 -0.000298834060 -2010.14886110413 -0.000099274802 -2010.14886717989 -0.000006075756 -2010.14896694532 -0.000099765432 -2010.14897830912 -0.000011363804 -2010.14897725228 0.000001056843 -2010.14897854497 -0.000001292686 -2010.14897856492 -0.000000019956 -2010.14897856617 -0.000000001243 -2010.14897856638 -0.000000000217 -2010.14897856636 0.000000000019 -2010.14897856639 -0.000000000022 -2010.14897857 18 2.003156267154e+03 -1.082768395229e+04 3.760636417207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420522 IEndB= 420522 NGot= 402653184 MDV= 402382163 LenX= 402382163 LenY= 402249226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42748509e-01 9.43989803e-01 4.20100507e-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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025171140 -0.028640735 0.023939343 -0.009503818 -0.004613919 -0.048552360 -0.007393111 -0.001617051 -0.013044478 0.000871914 -0.006363458 0.029415519 0.002709114 -0.005536657 0.017942743 0.007244802 0.008651970 -0.004605016 -0.006256852 0.004057858 -0.012472673 -0.010345858 0.006493826 -0.010852150 -0.006351913 0.008854987 -0.007729996 0.001669491 0.005950896 -0.013329588 -0.005016185 -0.002642115 0.001281195 -0.000944918 0.004174025 0.003035645 -0.000048040 -0.005132455 0.007191033 -0.004306045 -0.005793120 0.006135440 0.004044611 0.000815903 -0.011158751 0.002567208 0.003842599 0.010666251 0.005715017 -0.001813254 0.012605366 0.010292581 0.000319130 -0.017663014 0.006253805 -0.008079910 0.012979101 -0.004441686 0.011713441 0.012873319 -0.002773722 0.006719445 -0.000756078 0.002866593 -0.002760188 0.002396755 0.012057362 0.004423546 -0.004445569 -0.001378098 -0.007701201 -0.002828390 -0.006362619 0.002617869 -0.003693709 -0.010821510 0.011186378 -0.012511432 -0.003527705 0.011207736 0.004763044 -0.001407625 -0.006499100 -0.003762423 -0.007659149 0.007444700 -0.001884369 -0.010116557 0.000635435 0.001866856 0.006886663 0.000643314 0.003258974 0.001008748 -0.000973053 0.006279157 -0.000141565 -0.004849523 0.003686082 0.000200514 -0.004030455 -0.000516376 0.002359476 -0.005198187 0.002302403 0.000920901 -0.001331456 -0.002097907 0.001979977 0.000930807 0.005614942 0.001582698 -0.001300846 0.002278557 0.001746573 -0.000502432 0.003019858 -0.001182705 -0.005156013 0.001141695 -0.003411666 0.005809189 0.007771832 -0.000809700 0.006732775 -0.003844171 0.005154287 -0.008074909 -0.005182545 -0.002264942 0.005522844 0.006809256 0.002562526 -0.000750707 -0.000598322 -0.004514497 -0.000613393 -0.002588694 0.006286773 0.000508913 0.003660385 0.005900670 -0.000085545 0.003841293 0.000096231 -0.002871145 0.000066982 -0.002753585 0.001098785 0.001373854 -0.000078679 0.002215252 -0.008748505 -0.001783656 0.001139556 -0.005154374 -0.000810555 0.001120081 -0.001025526 -0.000206808 -0.001720689 -0.001923295 -0.000522701 0.002781350 0.001997852 0.000807450 -0.003407157 -0.000449765 -0.003707942 0.002889025 -0.001484797 0.001887286 -0.002442962 0.002709542 0.048552360 0.007934427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2010.18650077203 -2010.18659794141 -0.000097169384 -2010.18658782411 0.000010117303 -2010.18660322342 -0.000015399312 -2010.18721454628 -0.000611322862 -2010.18722182184 -0.000007275556 -2010.18721709480 0.000004727039 -2010.18722262782 -0.000005533022 -2010.18722279149 -0.000000163662 -2010.18722279443 -0.000000002944 -2010.18722279464 -0.000000000207 -2010.18722279472 -0.000000000085 -2010.18722279 12 2.001964649587e+03 -1.068326157248e+04 3.689206373809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420522 IEndB= 420522 NGot= 402653184 MDV= 402382163 LenX= 402382163 LenY= 402249226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704929 -88.103950 -18.767870 -18.745150 -14.045127 -13.995748 -9.972211 -9.969838 -9.963689 -9.953703 -9.948188 -9.946003 -9.945974 -9.945138 -9.939849 -9.928571 -9.928323 -9.925735 -9.925285 -9.925113 -9.921679 -9.917928 -9.916717 -9.915484 -9.912186 -9.911659 -9.899342 -9.896153 -9.876132 -9.183940 -7.705316 -7.009666 -6.995967 -6.995692 -5.728366 -5.723862 -5.714276 -0.939800 -0.909828 -0.896477 -0.850408 -0.813543 -0.790411 -0.773988 -0.742443 -0.731247 -0.717561 -0.705031 -0.689893 -0.681871 -0.675929 -0.667426 -0.641421 -0.618757 -0.616054 -0.582466 -0.577823 -0.567987 -0.558376 -0.552980 -0.540664 -0.519331 -0.511932 -0.504229 -0.493890 -0.473806 -0.461055 -0.444683 -0.442592 -0.440109 -0.437730 -0.429996 -0.425151 -0.420701 -0.414235 -0.413008 -0.406181 -0.399566 -0.398450 -0.388642 -0.386379 -0.384106 -0.377323 -0.370659 -0.360632 -0.357780 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2.180501 1.469126 1.945825 1.600816 1.637047 1.439197 1.879106 1.695356 1.694548 1.806409 1.718294 1.582580 1.566744 1.481783 1.521845 1.507795 1.555808 1.561635 1.510283 1.541816 1.199000 1.398488 1.262681 1.280855 1.377080 1.231180 1.414425 1.401442 1.229656 1.163816 1.493492 1.288158 1.211352 1.241169 1.238137 1.250522 1.614165 1.265216 1.317560 1.260460 1.201920 1.465034 1.559196 1.227784 1.199951 1.318654 1.186986 1.348257 1.311703 1.409081 1.531155 1.509858 1.383615 1.171474 1.395653 1.365853 1.375543 1.301693 1.683596 1.504014 1.403716 2.368134 2.051271 1.904775 1.570914 1.198794 1.539295 2.190789 1.608679 2.221279 1.685777 1.722060 1.544751 1.507781 1.442064 1.755372 2.484632 2.023553 2.469752 1.811756 1.314200 1.489006 1.586108 1.619902 1.326437 1.308194 1.508614 1.504104 1.462204 1.226118 1.247454 1.307819 1.385645 1.409830 1.340629 1.313672 1.289811 1.278076 1.233785 1.341275 1.270168 1.321297 1.273734 1.364673 1.480681 1.275206 1.286634 1.324361 1.401282 1.477520 1.532596 1.352847 1.357487 1.324118 1.679940 1.328276 1.498899 1.464584 1.492120 1.302992 1.286119 1.621519 1.531477 1.529751 1.334315 1.531605 1.391229 1.307831 1.563144 1.459611 1.486097 1.530353 1.690586 1.431626 1.483851 1.503696 1.627923 1.499097 1.511996 1.666884 1.495648 1.304459 1.715382 1.509679 1.693000 1.553978 1.597183 1.851620 1.718684 1.745648 1.948969 1.747956 1.943405 1.557420 1.658613 1.640413 1.767885 1.708103 1.899116 1.707315 2.161412 1.973443 1.761545 1.678496 2.144065 1.850146 1.911945 1.742916 2.091294 2.047583 2.050155 2.073095 1.956052 1.901812 2.128473 2.076938 2.226426 2.299545 2.006778 2.190902 1.993423 2.341458 2.228732 2.328449 2.179492 1.981220 2.001174 2.462534 2.239509 2.124402 2.202057 2.129298 1.908041 2.006539 2.063695 2.001069 2.152504 2.115769 2.670022 2.705838 3.359222 2.689816 2.425624 2.201941 2.450950 2.199919 2.574205 2.183488 2.932554 2.374030 2.444506 2.577955 2.545393 2.301409 2.207323 2.835398 2.348441 2.489045 2.571028 2.472105 2.673840 2.944697 2.746550 2.666962 2.914485 2.863012 2.779336 2.725200 2.917908 2.844627 2.826358 2.954453 2.950398 2.902944 2.927377 2.907557 2.877020 2.751357 2.961849 2.870038 2.921856 2.996763 2.942170 2.712998 2.833796 2.958890 2.791190 2.998637 2.869508 2.848378 2.665744 2.775463 2.643035 2.754479 2.889171 3.039492 2.849013 2.760562 2.750765 2.822290 2.782503 2.813102 2.791224 2.905083 2.883833 2.821446 2.806646 2.968705 2.957040 2.872454 2.837362 2.822776 2.867857 2.815565 2.958175 2.945119 3.049822 2.966541 2.952625 3.165699 4.237957 3.886278 4.729125 5.189539 13.850702 13.868596 13.872942 16.519293 16.524796 16.570914 29.818154 34.865050 57.407765 57.408177 57.407957 57.408227 57.411449 57.407671 57.406470 57.406701 57.396939 57.406533 57.406662 57.385592 57.400958 57.396174 57.389782 57.387765 57.388579 57.393804 57.392877 57.400045 57.385077 57.383025 57.385609 80.072497 80.070184 105.852922 105.844258 495.344911 561.937932 2.001964649587D+03 PT19926.200S 2017-11-29T18:20:08.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74381 1.22405 0.97430 1.00997 1.08561 0.92640 1.79644 1.79515 1.79746 0.22785 0.22755 0.22759 0.84306 0.83117 0.85803 0.83203 0.78021 0.84325 0.74100 1.22740 0.97723 1.00692 1.07644 0.85516 1.80654 1.79398 1.79814 0.20920 0.21090 0.21069 0.80966 0.65269 0.70181 0.75852 0.35775 0.52556 1.13234 0.85940 0.94116 0.90678 0.97512 1.34868 1.11265 0.16060 0.48135 0.34382 1.13232 0.85951 0.94561 0.89081 1.07413 1.35077 1.02931 0.30650 0.54414 0.29423 1.15953 0.83071 0.83745 0.79791 0.89873 0.99363 1.08011 0.08094 0.14164 0.26441 1.15908 0.83112 0.80313 0.77022 1.00724 0.95628 1.13480 0.19085 0.07579 0.34730 1.17446 0.81395 0.74732 0.52644 0.83220 0.90471 0.80574 0.03263 0.05162 0.04095 1.17433 0.81419 0.72890 0.63698 0.91739 0.80754 0.90526 0.14241 0.08961 0.15582 1.17434 0.81418 0.73015 0.63340 0.82870 0.91544 0.88188 0.06918 0.19517 0.13951 1.17436 0.81410 0.72985 0.65133 0.82200 0.93866 0.86155 0.02872 0.22928 0.12933 1.17426 0.81413 0.72408 0.64039 0.85860 0.92595 0.89093 0.07238 0.21496 0.15494 1.17426 0.81415 0.72441 0.63128 0.88986 0.87915 0.90905 0.12531 0.13088 0.16004 1.17433 0.81404 0.72634 0.55006 0.84631 0.89826 0.87047 0.00294 0.06942 0.03666 1.17434 0.81410 0.72670 0.69903 0.81722 0.92742 0.87776 0.08157 0.22817 0.13057 1.17420 0.81425 0.72421 0.70115 0.93871 0.87643 0.91242 0.23425 0.15633 0.20719 1.17433 0.81395 0.76264 0.27533 0.86378 0.83739 0.89089 -0.00015 -0.01939 -0.19453 1.17433 0.81395 0.76280 0.27176 0.82689 0.87090 0.89381 0.06870 -0.07538 -0.16404 1.17438 0.81413 0.75034 0.58510 0.72959 0.91237 0.96450 0.04570 0.09695 0.22715 1.17422 0.81388 0.73830 0.65807 0.86162 0.92266 0.87338 0.21309 0.10659 0.06471 1.17424 0.81386 0.73911 0.65801 0.91080 0.86996 0.87455 0.16286 0.12133 0.05485 1.17425 0.81401 0.74428 0.50917 0.87217 0.89770 0.88945 0.21583 -0.05080 0.22172 1.17430 0.81407 0.74989 0.51078 0.88195 0.88353 0.88090 0.15818 0.09632 0.19416 1.17440 0.81426 0.75025 0.58657 0.96306 0.91180 0.72409 0.23053 0.12714 0.05039 1.17433 0.81404 0.75196 0.52647 0.84007 0.90408 0.89048 0.17480 -0.02282 0.21220 1.17433 0.81404 0.75169 0.52986 0.85947 0.88183 0.89408 0.12630 0.04721 0.21066 1.17436 0.81392 0.74991 0.63839 0.83481 0.88927 0.87566 0.13842 -0.01507 0.07798 1.17437 0.81411 0.75386 0.52222 0.85659 0.89107 0.87716 0.08445 0.17611 0.10676 1.17432 0.81409 0.74932 0.51407 0.83522 0.94256 0.86375 0.13553 0.17702 0.06307 1.17436 0.81416 0.75302 0.51723 0.87559 0.88253 0.87119 0.18550 0.11199 0.06707 0.52598 0.34851 0.51472 0.27014 0.51433 0.29965 0.51461 0.30488 0.51410 0.26889 0.51605 0.29696 0.51407 0.27957 0.50586 0.26431 0.51255 0.27441 0.51505 0.28638 0.50623 0.26546 0.51156 0.26132 0.51550 0.27549 0.51350 0.27176 0.51610 0.28605 0.50842 0.23832 0.51421 0.24642 0.51487 0.28086 0.51368 0.27437 0.51508 0.23273 0.52034 0.25491 0.51363 0.27546 0.51477 0.26860 0.51436 0.23256 0.51586 0.23439 0.51831 0.25070 0.51407 0.22560 0.51880 0.24533 0.49406 0.18467 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.023935 0.280397 -0.261898 -0.427336 -0.085075 -0.275804 0.069972 -0.372446 -0.381954 -0.379176 -0.470598 -0.438384 0.011176 -0.476864 -0.739147 0.595765 0.556271 -0.300188 -0.426528 -0.379570 -0.287775 -0.344051 -0.332495 -0.265603 -0.289457 -0.177648 -0.256711 -0.268941 -0.252620 0.125510 0.215143 0.186020 0.180516 0.217010 0.186992 0.206360 0.229829 0.213040 0.198564 0.228309 0.227117 0.209008 0.214736 0.197847 0.253257 0.239372 0.204270 0.211956 0.252191 0.224749 0.210914 0.216633 0.253079 0.249748 0.230988 0.260327 0.235873 0.321263 0.00000 -13.99575 -9.97221 -9.96984 -9.96369 -9.95370 -9.94819 -9.94600 -9.94597 -9.94514 -9.93985 -9.92857 -9.92832 -9.92573 -9.92529 -9.92511 -9.92168 -9.91793 -9.91672 -9.91548 -9.91219 -9.91166 -9.89934 -9.89615 -9.87613 -9.18394 -7.70532 -7.00967 -6.99597 -6.99569 -5.72837 -5.72386 -5.71428 -0.93980 -0.90983 -0.89648 -0.85041 -0.81354 -0.79041 -0.77399 -0.74244 -0.73125 -0.71756 -0.70503 -0.68989 -0.68187 -0.67593 -0.66743 -0.64142 -0.61876 -0.61605 -0.58247 -0.57782 -0.56799 -0.55838 -0.55298 -0.54066 -0.51933 -0.51193 -0.50423 -0.49389 -0.47381 -0.46106 -0.44468 -0.44259 -0.44011 -0.43773 -0.43000 -0.42515 -0.42070 -0.41424 -0.41301 -0.40618 -0.39957 -0.39845 -0.38864 -0.38638 -0.38411 -0.37732 -0.37066 -0.36063 -0.35778 -0.35456 -0.35152 -0.34752 -0.34607 -0.34401 -0.33470 -0.32918 -0.32067 -0.31754 -0.31342 -0.31216 -0.30714 -0.30517 -0.29587 -0.29309 -0.29163 -0.28514 -0.27404 -0.27188 -0.26863 -0.26639 -0.25967 -0.24094 -0.23063 -0.21399 -0.20738 -0.20715 -0.17464 -0.16999 -0.05596 -0.05357 -0.04773 -0.03312 -0.01852 0.00117 0.02423 0.03687 0.06443 0.06530 0.07754 0.08047 0.08684 0.08782 0.09156 0.09213 0.09576 0.09957 0.10338 0.10579 0.10936 0.11558 0.11895 0.12123 0.12429 0.12717 0.13171 0.13855 0.14208 0.14394 0.14778 0.15107 0.15291 0.15404 0.15610 0.16249 0.16499 0.16931 0.17462 0.17612 0.18172 0.18743 0.18853 0.19177 0.19508 0.19841 0.20082 0.20810 0.21070 0.21097 0.21410 0.21887 0.22208 0.22431 0.23010 0.23888 0.24343 0.24802 0.25249 0.25455 0.26398 0.27138 0.27258 0.27556 0.28198 0.28614 0.29174 0.29574 0.29893 0.30755 0.31299 0.31740 0.32285 0.32391 0.33043 0.33113 0.33325 0.33657 0.34300 0.34676 0.34877 0.35063 0.35405 0.35912 0.36322 0.36517 0.36646 0.36797 0.37551 0.37898 0.38095 0.38344 0.38598 0.39497 0.39708 0.40206 0.40543 0.40735 0.40830 0.41893 0.42081 0.42979 0.43370 0.43834 0.44695 0.45620 0.45873 0.46100 0.47229 0.47645 0.48127 0.48327 0.49073 0.49481 0.49516 0.50300 0.51106 0.52627 0.53665 0.54593 0.55437 0.56041 0.56420 0.57239 0.57601 0.59031 0.59404 0.60557 0.61080 0.62576 0.63581 0.63891 0.65232 0.65969 0.67527 0.67858 0.68430 0.71005 0.71646 0.72335 0.72768 0.74627 0.76527 0.78555 0.79030 0.80253 0.81074 0.82782 0.83587 0.84004 0.85119 0.85795 0.86445 0.86899 0.89144 0.89881 0.90415 0.92035 0.92228 0.93751 0.93871 0.94046 0.95822 0.96208 0.96858 0.97775 0.98112 0.98663 0.99320 1.00052 1.00864 1.01373 1.02756 1.03612 1.04313 1.05382 1.06510 1.07105 1.08086 1.10267 1.11230 1.11949 1.12349 1.13028 1.13750 1.14606 1.15788 1.16687 1.17288 1.17928 1.18469 1.19885 1.20840 1.23013 1.23526 1.24453 1.24876 1.25538 1.26599 1.30356 1.32663 1.34865 1.37600 1.39595 1.41898 1.46265 1.47522 1.49991 1.58164 1.60743 1.64116 1.77549 5.12758 5.15520 5.25274 5.87368 5.90717 5.91149 7.50241 8.82053 22.26428 22.32678 22.45315 22.49351 22.51433 22.52181 22.54836 22.56261 22.57814 22.58479 22.58579 22.59899 22.62242 22.64181 22.65198 22.65937 22.66943 22.67370 22.68817 22.68968 22.69800 22.77050 22.77754 31.55403 31.57304 41.48854 41.54994 191.77054 217.72354 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 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74383 1.22402 0.97461 1.01028 1.08718 0.92976 1.79580 1.79463 1.79713 0.22821 0.22797 0.22803 0.83095 0.81957 0.84874 0.84831 0.80904 0.87004 0.74105 1.22733 0.97825 1.00686 1.07957 0.88206 1.80600 1.79388 1.79544 0.20962 0.21136 0.21150 0.79789 0.64438 0.66035 0.76787 0.42428 0.52672 1.13238 0.85939 0.93960 0.92932 0.95915 1.25776 1.19498 0.18432 0.44485 0.40395 1.13236 0.85950 0.94745 0.90601 1.10276 0.99776 1.33415 0.34026 0.29014 0.53590 1.15939 0.83085 0.82835 0.77145 0.89664 0.91035 1.20401 0.05518 0.03250 0.38664 1.15909 0.83112 0.80312 0.77803 0.95813 0.95368 1.18272 0.13069 0.08318 0.40121 1.17448 0.81406 0.74423 0.52808 0.77431 0.89806 0.86087 0.00321 0.04457 0.11067 1.17433 0.81419 0.72935 0.63790 0.90414 0.80908 0.91737 0.12845 0.07824 0.18829 1.17434 0.81418 0.72996 0.63785 0.84204 0.88442 0.89895 0.07246 0.15691 0.17058 1.17435 0.81413 0.72899 0.65026 0.81208 0.92912 0.88351 0.01426 0.18733 0.16598 1.17426 0.81415 0.72418 0.63894 0.85780 0.90491 0.91199 0.07132 0.17626 0.18322 1.17427 0.81416 0.72440 0.63127 0.87742 0.87715 0.91774 0.10519 0.12291 0.18786 1.17432 0.81402 0.72321 0.57604 0.83981 0.91518 0.86056 0.00929 0.16499 -0.02941 1.17432 0.81414 0.72784 0.68833 0.81396 0.92462 0.89388 0.06141 0.21356 0.14919 1.17424 0.81430 0.72322 0.70657 0.93866 0.89590 0.87566 0.23128 0.19459 0.16218 1.17436 0.81395 0.76243 0.31317 0.86796 0.82982 0.87860 -0.02191 -0.04416 -0.11741 1.17437 0.81396 0.76251 0.31460 0.82214 0.85246 0.89832 -0.00127 0.02680 -0.15585 1.17442 0.81418 0.74847 0.59315 0.75614 0.90789 0.92290 0.02146 0.16102 0.14999 1.17436 0.81388 0.73638 0.67380 0.84615 0.90289 0.84208 0.19330 0.11845 0.09995 1.17438 0.81387 0.73848 0.66796 0.91871 0.83817 0.82882 0.13110 0.17534 0.06307 1.17429 0.81403 0.74651 0.51342 0.87624 0.89403 0.87469 0.24666 -0.08904 0.22264 1.17434 0.81409 0.74976 0.52930 0.90150 0.85674 0.87058 0.13103 0.12384 0.18047 1.17440 0.81423 0.74380 0.61013 0.93377 0.71854 0.93652 0.16495 0.05575 0.17551 1.17438 0.81406 0.75382 0.53719 0.84735 0.90192 0.86643 0.16873 -0.03225 0.21975 1.17438 0.81407 0.75391 0.53630 0.88520 0.84796 0.88180 0.10897 0.07250 0.18989 1.17450 0.81393 0.74612 0.68712 0.81908 0.86809 0.84514 0.11688 -0.03571 0.08664 1.17441 0.81413 0.75425 0.53389 0.87735 0.85226 0.87623 0.03553 0.18774 0.13305 1.17435 0.81412 0.75055 0.53107 0.83421 0.94430 0.84657 0.11776 0.17156 0.09043 1.17439 0.81419 0.75356 0.52779 0.90150 0.84971 0.85933 0.15887 0.15033 0.06239 0.51557 0.30684 0.51811 0.26038 0.51000 0.31445 0.51015 0.32032 0.51677 0.26582 0.51185 0.30977 0.51533 0.28378 0.50964 0.26562 0.51207 0.28023 0.51447 0.28641 0.50938 0.26989 0.51837 0.23803 0.51477 0.27597 0.51470 0.25943 0.51019 0.30102 0.50752 0.24894 0.50949 0.25269 0.51242 0.28811 0.51399 0.29690 0.51321 0.20937 0.51705 0.24014 0.51231 0.28609 0.51494 0.27765 0.51290 0.23401 0.51388 0.23765 0.51563 0.25548 0.51091 0.22873 0.51511 0.25117 0.48114 0.16929 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068116 0.235596 -0.305700 -0.446291 -0.075359 -0.280957 0.047458 -0.381336 -0.381708 -0.360017 -0.457020 -0.432359 -0.048015 -0.461254 -0.716594 0.543195 0.491956 -0.249611 -0.401256 -0.349906 -0.273460 -0.331655 -0.327624 -0.251361 -0.264966 -0.121777 -0.238832 -0.274934 -0.252058 0.177584 0.221511 0.175551 0.169537 0.217414 0.178373 0.200886 0.224739 0.207699 0.199126 0.220725 0.243601 0.209261 0.225877 0.188793 0.243540 0.237814 0.199467 0.189114 0.277417 0.242810 0.201601 0.207415 0.253091 0.248476 0.228889 0.260364 0.233720 0.349567 0.00000 -7.28534761e-01 1.71170900e+00 8.91536219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8518 4.3507 2.2661 5.2434 -209.5140 -185.7174 -187.2495 16.9012 8.2575 10.7264 -15.3537 8.4429 6.9108 16.9012 8.2575 10.7264 -326.0904 90.1213 21.6781 -25.6638 267.7446 24.4788 12.6530 29.1980 -9.6049 -35.8697 -25034.6791 -4773.4186 -1364.5748 1506.6096 333.2523 9.1471 139.5652 -137.5812 -25.7895 -4396.8857 -3910.6928 -1012.6101 11.4233 -5.7345 -25.3018 0 -2010.1872228 6.912E-9 3.111E-5 -11.4150758,6.2770955,5.1379803,12.5656648,6.1392762,7.9747899 C01 [X(C23H29Cl1N2O2S1)] -0.7285348 1.711709 0.8915362 @ -0.000004872 -0.000000339 -0.000011549 0.000008583 -0.000017938 -0.000006014 0.000079455 -0.000136461 0.000020649 -0.000029690 -0.000009672 0.000024654 -0.000002329 -0.000058570 0.000014710 0.000039441 -0.000045288 -0.000002631 -0.000066359 -0.000001542 0.000064223 -0.000054642 0.000026870 0.000014824 0.000127716 0.000006054 0.000001235 -0.000028774 0.000010769 0.000011376 0.000065271 0.000023199 -0.000031125 -0.000118098 0.000063064 0.000082385 -0.000025539 0.000010946 -0.000022679 0.000027816 0.000012613 -0.000000119 0.000003121 -0.000030815 0.000000100 -0.000022481 0.000032508 -0.000008593 -0.000034169 0.000024959 -0.000034470 0.000042605 0.000113202 -0.000031244 -0.000006298 0.000007054 0.000019118 -0.000010781 0.000002798 0.000028712 0.000046074 0.000002064 0.000014030 -0.000039966 0.000033703 0.000046218 -0.000042232 0.000020903 -0.000007204 -0.000028151 0.000026175 -0.000025668 0.000006022 -0.000011101 -0.000009103 -0.000013634 -0.000017337 -0.000016870 0.000018619 -0.000005926 -0.000003183 0.000024440 0.000001577 0.000014568 0.000019305 -0.000000227 0.000004965 0.000048759 -0.000008889 -0.000057491 -0.000011425 -0.000000919 -0.000004615 0.000004002 0.000004488 -0.000026715 -0.000015115 -0.000002781 -0.000006674 0.000015311 -0.000005963 -0.000005373 -0.000010298 -0.000015353 -0.000016457 -0.000008121 0.000012712 -0.000000558 -0.000009480 0.000001481 0.000022474 -0.000012104 -0.000009981 -0.000009419 0.000013263 -0.000009084 0.000007193 0.000007180 0.000007977 -0.000044566 -0.000005148 0.000003778 -0.000002727 0.000009737 -0.000001365 0.000020167 0.000041216 -0.000059053 -0.000027265 0.000019326 0.000003497 0.000003610 -0.000001619 0.000024327 0.000004615 -0.000019364 -0.000007937 0.000023370 -0.000003212 -0.000021004 0.000017604 0.000021957 0.000008676 -0.000005923 -0.000007794 -0.000009996 -0.000007699 -0.000029293 0.000007428 -0.000001223 0.000014464 -0.000005053 0.000004627 0.000003604 0.000055694 0.000010201 0.000006313 0.000003783 -0.000006148 -0.000002269 0.000010418 0.000006305 -0.000005523 -0.000006951 0.000006396 0.000002284 0.000000160 -0.000010252 -0.000009419 -0.000001740 0.000005934 -0.000037683 -0.000061594 -0.000050706 403.77629999999965 AuxInfo=1/0/N:15,27,29,22,25,28,24,11,12,8,9,23,18,21,10,14,13,26,7,17,16,20,19,1,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,18.3,20.3,21.3,22.3,23.3/rA:58ClSOONNCCCCCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s5;s5;s7s8;s7s9;s10;s6s13;s13;s6;s6;s3;s2s16;s2s17;s16;s17;s4s18;s19;s20;s1s21;s22;s24s26;s25s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s18;s18;s21;s22;s23;s23;s24;s25;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218101 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H29ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.77629999999965 0 1 AuxInfo=1/0/N:15,27,29,22,25,28,24,11,12,8,9,23,18,21,10,14,13,26,7,17,16,20,19,1,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,18.3,20.3,21.3,22.3,23.3/rA:58ClSOONNCCCCCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s5;s5;s7s8;s7s9;s10;s6s13;s13;s6;s6;s3;s2s16;s2s17;s16;s17;s4s18;s19;s20;s1s21;s22;s24s26;s25s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s18;s18;s21;s22;s23;s23;s24;s25;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31331.inp" -scrdir="/scratch/" chk=000218101-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 000218101 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000035 0.066219 0.022493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.250330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2981.9033114485 364 836 364 115 115 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 C23H29ClN2O2S 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 0 403.77629999999965 AuxInfo=1/0/N:15,27,29,22,25,28,24,11,12,8,9,23,18,21,10,14,13,26,7,17,16,20,19,1,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,18.3,20.3,21.3,22.3,23.3/rA:58ClSOONNCCCCCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s5;s5;s7s8;s7s9;s10;s6s13;s13;s6;s6;s3;s2s16;s2s17;s16;s17;s4s18;s19;s20;s1s21;s22;s24s26;s25s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s18;s18;s21;s22;s23;s23;s24;s25;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248178 0.0560794 0.0486636 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= 28920 NPrTT= 143539 LenC2= 21792 LenP2D= 64334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.77D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 330 330 330 331 332 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2009.68264814956 -2009.77796858570 -0.095320436143 -2010.10863996730 -0.330671381596 -2010.07493880474 0.033701162563 -2010.17986506581 -0.104926261078 -2010.18625349890 -0.006388433091 -2010.18653394565 -0.000280446742 -2010.18663566235 -0.000101716701 -2010.18664191289 -0.000006250541 -2010.18720107296 -0.000559160073 -2010.18720999717 -0.000008924212 -2010.18720915696 0.000000840210 -2010.18721020514 -0.000001048178 -2010.18721022848 -0.000000023337 -2010.18721023086 -0.000000002383 -2010.18721023092 -0.000000000057 -2010.18721023093 -0.000000000007 -2010.18721023105 -0.000000000124 -2010.18721023 18 2.001964732628e+03 -1.068326165620e+04 3.689206401889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421126 IEndB= 421126 NGot= 402653184 MDV= 402381559 LenX= 402381559 LenY= 402248622 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= 402652236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 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= 2.86D-14 1.00D-09 XBig12= 5.52D+02 8.33D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 1.04D+02 1.64D+00. 174 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 1.09D+00 1.31D-01. 174 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 6.31D-04 1.42D-03. 105 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 7.76D-08 2.44D-05. 12 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 8.60D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 2.58D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 816 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.581 57.808 329.528 -31.887 18.918 226.794 513.984 110.494 605.824 -99.383 51.991 458.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14165.800S 2017-11-29T19:19:29.000+01:00 -100.70493 -88.10395 -18.76787 -18.74515 -14.04513 -13.99575 -9.97221 -9.96984 -9.96369 -9.95370 -9.94819 -9.94600 -9.94597 -9.94514 -9.93985 -9.92857 -9.92832 -9.92573 -9.92528 -9.92511 -9.92168 -9.91793 -9.91672 -9.91548 -9.91219 -9.91166 -9.89934 -9.89615 -9.87613 -9.18394 -7.70532 -7.00967 -6.99597 -6.99569 -5.72837 -5.72386 -5.71428 -0.93980 -0.90983 -0.89648 -0.85041 -0.81354 -0.79041 -0.77399 -0.74244 -0.73125 -0.71756 -0.70503 -0.68989 -0.68187 -0.67593 -0.66743 -0.64142 -0.61876 -0.61605 -0.58247 -0.57782 -0.56799 -0.55838 -0.55298 -0.54066 -0.51933 -0.51193 -0.50423 -0.49389 -0.47381 -0.46105 -0.44468 -0.44259 -0.44011 -0.43773 -0.43000 -0.42515 -0.42070 -0.41423 -0.41301 -0.40618 -0.39957 -0.39845 -0.38864 -0.38638 -0.38411 -0.37732 -0.37066 -0.36063 -0.35778 -0.35456 -0.35152 -0.34752 -0.34607 -0.34401 -0.33470 -0.32918 -0.32067 -0.31754 -0.31342 -0.31216 -0.30714 -0.30517 -0.29587 -0.29309 -0.29163 -0.28514 -0.27405 -0.27188 -0.26863 -0.26639 -0.25967 -0.24094 -0.23063 -0.21399 -0.20738 -0.20715 -0.17464 -0.16999 -0.05596 -0.05357 -0.04773 -0.03312 -0.01852 0.00117 0.02423 0.03687 0.06443 0.06530 0.07754 0.08047 0.08684 0.08782 0.09156 0.09213 0.09576 0.09957 0.10338 0.10579 0.10936 0.11558 0.11895 0.12123 0.12429 0.12717 0.13172 0.13855 0.14208 0.14394 0.14778 0.15107 0.15291 0.15404 0.15610 0.16249 0.16499 0.16931 0.17462 0.17612 0.18173 0.18743 0.18853 0.19177 0.19507 0.19840 0.20082 0.20810 0.21070 0.21097 0.21410 0.21888 0.22207 0.22431 0.23010 0.23888 0.24343 0.24803 0.25249 0.25455 0.26398 0.27138 0.27258 0.27555 0.28198 0.28615 0.29174 0.29574 0.29893 0.30755 0.31299 0.31740 0.32284 0.32390 0.33042 0.33113 0.33325 0.33656 0.34301 0.34676 0.34877 0.35063 0.35405 0.35913 0.36322 0.36517 0.36647 0.36797 0.37552 0.37898 0.38096 0.38344 0.38598 0.39497 0.39708 0.40206 0.40544 0.40735 0.40830 0.41893 0.42082 0.42979 0.43370 0.43834 0.44695 0.45620 0.45873 0.46100 0.47229 0.47645 0.48127 0.48327 0.49074 0.49481 0.49516 0.50300 0.51107 0.52628 0.53665 0.54593 0.55438 0.56041 0.56421 0.57240 0.57601 0.59031 0.59404 0.60557 0.61080 0.62576 0.63581 0.63891 0.65232 0.65969 0.67527 0.67858 0.68431 0.71005 0.71646 0.72335 0.72768 0.74627 0.76527 0.78556 0.79030 0.80254 0.81075 0.82783 0.83588 0.84004 0.85120 0.85796 0.86445 0.86900 0.89144 0.89881 0.90415 0.92035 0.92228 0.93751 0.93871 0.94046 0.95823 0.96209 0.96858 0.97775 0.98112 0.98663 0.99319 1.00052 1.00863 1.01373 1.02756 1.03612 1.04313 1.05382 1.06510 1.07105 1.08086 1.10268 1.11230 1.11949 1.12349 1.13028 1.13750 1.14606 1.15788 1.16687 1.17288 1.17928 1.18469 1.19885 1.20840 1.23013 1.23526 1.24453 1.24875 1.25538 1.26599 1.30355 1.32663 1.34865 1.37600 1.39595 1.41898 1.46265 1.47522 1.49991 1.58164 1.60743 1.64116 1.77549 5.12758 5.15519 5.25274 5.87368 5.90717 5.91149 7.50240 8.82053 22.26428 22.32678 22.45315 22.49351 22.51433 22.52181 22.54836 22.56261 22.57814 22.58479 22.58579 22.59899 22.62243 22.64181 22.65198 22.65937 22.66943 22.67370 22.68817 22.68968 22.69800 22.77050 22.77754 31.55403 31.57304 41.48854 41.54994 191.77054 217.72354 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068114 0.235611 -0.305701 -0.446294 -0.075357 -0.280966 0.047443 -0.381340 -0.381678 -0.360015 -0.456993 -0.432392 -0.048001 -0.461217 -0.716579 0.543229 0.491953 -0.249586 -0.401335 -0.349924 -0.273450 -0.331654 -0.327627 -0.251337 -0.264941 -0.121781 -0.238829 -0.274936 -0.252067 0.177596 0.221507 0.175543 0.169530 0.217415 0.178371 0.200885 0.224733 0.207691 0.199129 0.220725 0.243593 0.209260 0.225868 0.188787 0.243538 0.237808 0.199460 0.189110 0.277418 0.242804 0.201597 0.207416 0.253081 0.248473 0.228886 0.260363 0.233724 0.349566 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.068114 0.235611 -0.305701 -0.096728 -0.075357 -0.280966 0.225039 0.015710 0.005267 0.019241 -0.024569 -0.012538 0.195591 -0.026088 -0.046446 0.543229 0.491953 0.138984 -0.401335 -0.349924 0.003968 -0.088850 0.081387 0.001744 -0.016468 -0.121781 -0.009943 -0.014574 -0.018343 0.00000 -7.14318672e-01 -1.72875190e+00 -8.69938687e-01 3.48581114e+02 5.78084528e+01 3.29527893e+02 -3.18867172e+01 1.89180214e+01 2.26794413e+02 -3.4766 -0.0024 -0.0021 -0.0020 3.1301 5.8333 11.3856 14.1622 20.6822 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 11.0025 14.1005 20.6334 34.7598 39.9824 43.1678 57.0382 61.0841 79.2618 91.9098 113.7646 119.5175 125.0524 153.4486 162.3776 167.3686 194.1124 214.1228 224.5344 230.6070 248.7699 254.1187 267.0380 285.6050 298.9816 318.0688 333.8210 348.0342 354.8828 358.3829 371.5602 412.5691 416.6986 422.7103 438.2508 442.7561 455.3815 473.7127 478.5362 485.2304 494.1851 527.3119 540.9437 547.2409 572.0188 597.1301 614.3639 634.2555 669.3697 683.0496 710.3217 725.4694 752.1889 757.4369 786.0399 800.1614 813.9834 821.9493 836.2479 847.6028 851.7656 854.1590 874.3096 875.1126 901.8735 928.7524 931.8573 936.7690 942.5856 947.3183 959.5631 972.5895 988.3768 998.2402 1020.8618 1025.3176 1030.3215 1039.2153 1043.0889 1061.1580 1082.5546 1089.0381 1092.3928 1097.3636 1112.4549 1123.2170 1125.3616 1129.2551 1137.4014 1142.4250 1143.3185 1148.9346 1175.8450 1181.4995 1192.9773 1207.1459 1219.9749 1238.8922 1243.2114 1256.0504 1259.7631 1274.6790 1279.8707 1283.7974 1286.5496 1304.4692 1312.8220 1318.1448 1328.0317 1330.9556 1343.7843 1348.5751 1352.5741 1358.9516 1367.9820 1372.2648 1379.8335 1380.9143 1382.0541 1384.9022 1395.5739 1406.4733 1428.8216 1450.8698 1454.1806 1459.0792 1461.2340 1463.5142 1466.7020 1468.7584 1472.8116 1474.3066 1478.8667 1480.8233 1488.9827 1556.5378 1578.6413 1580.9853 1609.5407 2811.4112 2816.1081 2831.0986 2907.0053 2928.7335 2941.8828 2966.0900 2973.5090 2988.1802 2995.1325 3005.9868 3007.0000 3007.7440 3030.5866 3045.6018 3058.2183 3062.6311 3071.4117 3073.8470 3079.2209 3097.2465 3133.7176 3143.2745 3150.4277 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