Gaussian 09 GINC-KIMIK2020 CBGUSER 000091112 EM64L-G09RevD.01 19-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 365.72989999999976 0 1 AuxInfo=1/0/N:26,22,23,24,28,17,18,19,15,16,20,21,10,27,5,6,7,8,9,13,12,25,11,14,1,4,2,3/E:(2,3)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.3,21.3,22.3,24.3,26.2/rA:54ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s10;s11;s11;s3s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s1s20s21;s22s23;s4;s24s27;s5;s5;s6;s6;s7;s7;s10;s10;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9320.inp" -scrdir="/scratch/" chk=000091112.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 000091112 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 28 25 5 6 7 8 9 14 14 27 10 29 30 8 31 32 9 33 34 37 38 39 40 11 35 36 12 13 41 15 16 17 18 19 20 42 21 43 22 44 23 45 24 46 25 47 25 48 26 49 26 50 28 51 52 28 53 54 1.7209 1.4624 1.4679 1.4681 1.4661 1.4684 1.3993 1.3689 1.3519 1.533 1.0956 1.0974 1.5307 1.0916 1.0984 1.5304 1.0986 1.0968 1.096 1.0977 1.0975 1.0973 1.5513 1.088 1.0999 1.5234 1.5258 1.1015 1.3791 1.3792 1.3781 1.3779 1.4018 1.3948 1.0851 1.3949 1.0828 1.3949 1.085 1.3949 1.0826 1.3905 1.086 1.3948 1.087 1.3948 1.0871 1.3948 1.0861 1.3949 1.0861 1.3905 1.0859 1.0861 1.3855 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 9 14 2 2 2 10 10 29 2 2 2 8 8 31 2 2 2 9 9 33 3 3 3 6 6 37 3 3 3 7 7 39 5 5 5 11 11 35 10 10 10 12 12 13 11 11 15 11 11 17 3 3 4 12 12 20 12 12 21 13 13 22 13 13 23 14 14 24 15 15 25 16 16 25 17 17 26 18 18 26 19 19 28 1 1 20 22 22 23 4 4 28 24 24 27 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 7 7 9 14 14 27 10 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 37 38 37 38 38 7 39 40 39 40 40 11 35 36 35 36 36 12 13 41 13 41 41 15 16 16 17 18 18 4 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 25 48 48 26 49 49 26 50 50 28 51 51 20 21 21 23 52 52 28 53 53 27 54 54 110.5432 110.5343 109.8812 115.632 119.7387 118.0278 117.6371 110.2008 110.4043 109.3099 111.7311 108.1632 106.9258 111.0771 112.9495 110.8785 104.2906 109.6839 107.7031 111.0241 110.6742 110.0844 109.4846 108.1575 107.31 110.5517 111.5307 109.1287 108.2692 110.2056 107.094 110.5343 109.5803 110.5285 110.196 108.2411 107.7094 112.5315 111.9967 107.8494 109.5342 108.6726 105.9794 112.8367 113.5161 104.7066 111.2916 106.6557 107.207 118.8511 118.8551 122.2938 118.756 118.7784 122.4656 120.0001 118.4856 121.5142 118.8526 122.0257 119.1159 118.8524 123.8889 117.2445 118.7665 122.0886 119.1392 118.7679 124.0761 117.135 119.159 121.4549 119.3804 120.0025 119.1994 120.7978 120.0007 119.2339 120.7647 120.0012 120.0099 119.9887 120.0039 120.0338 119.9613 119.7405 120.147 120.1122 120.0027 119.9993 119.998 119.995 120.0025 120.0026 124.045 115.1637 120.7913 117.9042 121.0078 121.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 27 27 14 14 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 10 10 13 13 41 41 10 10 12 12 41 41 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 3 3 4 4 12 12 42 42 12 12 43 43 13 13 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 4 4 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 27 27 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 10 29 30 10 29 30 8 31 32 8 31 32 9 33 34 9 33 34 6 37 38 6 37 38 7 39 40 7 39 40 4 19 4 19 3 19 28 53 11 35 36 11 35 36 11 35 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 12 13 41 12 13 41 12 13 41 15 16 15 16 15 16 17 18 17 18 17 18 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 26 49 26 49 26 50 26 50 28 51 28 51 1 21 1 21 1 20 1 20 23 52 23 52 22 52 22 52 27 54 27 54 24 54 24 54 -61.7734 62.1303 179.4837 176.3445 -59.7518 57.6016 177.7197 60.9457 -60.0478 -60.0146 -176.7885 62.2179 -177.6868 60.512 -57.9507 60.0422 -61.759 179.7782 -49.5861 -170.1047 71.7769 159.4457 38.9271 -79.1913 49.6343 -72.0013 169.4476 -158.8792 79.4852 -39.0659 120.0511 -60.0041 -30.235 149.7099 179.9467 0.0036 -0.0048 -179.9777 -179.3462 56.7357 -59.4958 57.5218 -66.3963 177.3722 -59.9042 176.1777 59.9461 53.7754 176.2222 -66.9481 175.7398 -61.8134 55.0162 -69.148 53.2989 170.1285 -53.8169 67.4545 -174.9968 68.6762 -170.0523 -52.5037 -174.6959 -53.4244 64.1242 169.2102 -62.988 53.6119 -65.5178 62.2839 178.8839 49.8378 177.6395 -65.7605 -149.9674 30.0076 81.073 -98.9521 -35.5419 144.433 149.9931 -29.9967 -81.4093 98.6009 34.8682 -145.1217 179.9711 0.8462 -0.0029 -179.1278 -179.9648 1.444 0.0092 -178.5819 -179.9991 -0.8776 -0.0097 179.1118 179.9929 -1.727 0.0035 178.2836 -179.9511 -0.8273 -0.0071 179.1167 0.0022 -179.8184 179.1529 -0.6676 -0.0147 -179.709 178.6698 -1.0244 0.0077 179.8225 -179.1401 0.6747 0.0045 179.6397 -178.3947 1.2405 0.0115 179.8024 -179.1307 0.6601 179.9998 -0.0079 -0.1826 179.8098 -179.9934 0.0142 -0.3039 179.7037 0.0 -179.9581 -179.8148 0.2271 -0.0062 179.9519 -179.6417 0.3164 -0.0124 179.938 -179.8033 0.1471 0.0092 -179.9411 179.9807 0.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 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= 25200 NPrTT= 126918 LenC2= 19507 LenP2D= 59129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.42D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00176 0.00304 0.00450 0.00582 0.00680 0.00805 0.00941 0.01125 0.01306 0.01590 0.01755 0.02006 0.02126 0.02148 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02172 0.02180 0.02201 0.02211 0.02215 0.02224 0.02245 0.02253 0.02258 0.02281 0.02291 0.02296 0.02317 0.02328 0.02390 0.02826 0.03116 0.03651 0.04106 0.04356 0.04593 0.04651 0.04819 0.04835 0.05367 0.05471 0.05570 0.05707 0.06131 0.06195 0.06475 0.07997 0.08285 0.08983 0.09026 0.09103 0.09146 0.09269 0.09437 0.10035 0.12191 0.12712 0.12852 0.14680 0.15469 0.15948 0.15978 0.15995 0.15998 0.16000 0.16000 0.16003 0.16005 0.16010 0.16028 0.16047 0.16261 0.16577 0.17721 0.18523 0.19765 0.21654 0.21903 0.21976 0.22001 0.22014 0.22307 0.22455 0.22495 0.23409 0.23896 0.24329 0.24612 0.24681 0.24990 0.26114 0.26474 0.27868 0.28129 0.29312 0.29596 0.30003 0.31167 0.31714 0.33434 0.33558 0.33710 0.33741 0.33859 0.33896 0.33957 0.33986 0.34020 0.34030 0.34083 0.34163 0.34261 0.34730 0.35132 0.35162 0.35186 0.35259 0.35267 0.35270 0.35287 0.35352 0.35393 0.35402 0.35461 0.35565 0.35760 0.35783 0.35914 0.36247 0.38727 0.41685 0.42451 0.42500 0.43310 0.43438 0.44778 0.45531 0.46085 0.46498 0.46526 0.46805 0.47128 0.47524 0.48318 0.48777 0.49214 0.49837 0.52104 0.53716 0.56178 RFO step: Lambda=-1.50212940D-08. 1 2 0.00140830 0.00000092 0.00000050 0.00000002 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 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 3.45232 2.80769 2.80283 2.81027 2.77955 2.79331 2.63657 2.60401 2.56874 2.91480 2.11235 2.09452 2.91687 2.08740 2.11794 2.90474 2.11599 2.08972 2.08096 2.10075 2.09986 2.07952 2.93883 2.09362 2.09091 2.90923 2.90659 2.09975 2.68534 2.67753 2.67806 2.68201 2.71283 2.66476 2.07216 2.67451 2.06734 2.67266 2.07430 2.66761 2.07295 2.65597 2.06492 2.66259 2.06714 2.65523 2.06738 2.67054 2.07108 2.67455 2.07126 2.67881 2.07104 2.07058 2.66658 2.07321 2.06609 1.97094 1.96234 1.91104 1.98748 2.16613 2.11229 2.07493 1.96030 1.94991 1.87330 1.92141 1.89159 1.86314 1.93650 1.91007 1.94047 1.89430 1.89910 1.88203 1.92765 1.94754 1.89553 1.90452 1.90146 1.88616 1.93090 1.92829 1.92316 1.89070 1.89979 1.89006 1.93174 1.90976 1.87873 1.89731 1.94596 1.89989 1.96877 1.92278 1.87711 1.90381 1.91659 1.87227 1.97857 1.94426 1.86409 1.93874 1.86527 1.86591 2.07237 2.15181 2.05900 2.10952 2.10513 2.06839 2.02751 2.14788 2.10777 2.12365 2.08322 2.07628 2.11769 2.10206 2.06342 2.11058 2.08407 2.08854 2.10792 2.08562 2.08948 2.07584 2.12393 2.08334 2.06939 2.11055 2.10324 2.07437 2.10702 2.10178 2.09558 2.09223 2.09538 2.09866 2.09165 2.09285 2.09897 2.08349 2.10069 2.07964 2.08128 2.12227 2.08521 2.09903 2.09893 2.16454 2.01160 2.10704 2.04408 2.12784 2.11122 -1.31906 0.84997 2.88677 2.79092 -1.32323 0.71356 3.04704 0.95713 -1.12006 -1.03518 -3.12510 1.08090 -3.03446 1.12703 -0.95029 1.04287 -1.07883 3.12703 -0.91038 -3.00403 1.19129 2.42881 0.33516 -1.75270 0.92326 -1.16723 3.05389 -2.40917 1.78353 -0.27854 3.10269 -0.04700 0.17215 -2.97754 3.11363 -0.02006 0.00231 -3.14153 -3.06479 1.08644 -0.94879 1.03365 -1.09831 -3.13354 -0.99820 -3.13015 1.11780 0.96030 3.07634 -1.15526 3.05961 -1.10753 0.94405 -1.17994 0.93610 2.98769 -0.97694 1.12101 -3.06769 1.17002 -3.01522 -0.92073 -3.05751 -0.95957 1.13492 2.98372 -1.09747 0.93411 -1.15688 1.04512 3.07670 0.89030 3.09230 -1.15930 -3.02450 0.11703 1.05377 -2.08788 -0.97558 2.16595 1.85071 -1.27226 -2.20872 0.95150 -0.17976 2.98045 3.13711 -0.01471 -0.00443 3.12694 -3.14115 -0.00459 0.00038 3.13694 -3.11883 0.02352 0.00452 -3.13631 3.11541 -0.04551 -0.00799 3.11427 -3.10969 0.04585 0.02344 -3.10420 0.00514 -3.13896 -3.12626 0.01282 0.00279 3.14109 -3.13388 0.00442 0.00173 -3.13939 -3.14063 0.00144 0.00524 3.13888 -3.11698 0.01666 -0.00898 -3.14158 3.11899 -0.01361 3.14024 -0.00181 0.00115 -3.14090 3.13906 -0.00207 0.00075 -3.14038 -0.00458 -3.14039 3.13653 0.00073 0.00114 3.13694 -3.13249 0.00331 -0.00773 -3.13879 3.12478 -0.00628 0.01165 -3.14037 -3.12758 0.00358 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00062 0.00068 0.00058 -0.00054 -0.00033 -0.00059 -0.00038 -0.00057 -0.00035 -0.00002 0.00003 0.00007 0.00012 0.00004 0.00004 -0.00006 -0.00006 0.00017 0.00021 -0.00005 0.00000 -0.00015 -0.00013 0.00006 0.00008 0.00004 0.00005 0.00004 0.00004 -0.00003 0.00000 -0.00008 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00007 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00014 0.00010 -0.00008 -0.00012 3.45233 2.80776 2.80288 2.81033 2.77957 2.79332 2.63655 2.60399 2.56875 2.91475 2.11236 2.09452 2.91685 2.08739 2.11793 2.90468 2.11598 2.08973 2.08095 2.10076 2.09987 2.07952 2.93877 2.09360 2.09094 2.90924 2.90660 2.09975 2.68536 2.67750 2.67805 2.68202 2.71282 2.66474 2.07216 2.67452 2.06734 2.67266 2.07429 2.66760 2.07294 2.65598 2.06492 2.66260 2.06713 2.65521 2.06737 2.67054 2.07108 2.67454 2.07126 2.67881 2.07104 2.07057 2.66657 2.07321 2.06609 1.97095 1.96205 1.91097 1.98744 2.16611 2.11227 2.07492 1.96036 1.94992 1.87316 1.92150 1.89153 1.86316 1.93649 1.91011 1.94047 1.89423 1.89912 1.88205 1.92766 1.94749 1.89549 1.90456 1.90148 1.88618 1.93090 1.92827 1.92317 1.89071 1.89974 1.89012 1.93175 1.90975 1.87872 1.89736 1.94591 1.89990 1.96880 1.92284 1.87713 1.90373 1.91652 1.87230 1.97849 1.94424 1.86412 1.93884 1.86524 1.86591 2.07231 2.15187 2.05901 2.10948 2.10516 2.06840 2.02751 2.14787 2.10778 2.12365 2.08318 2.07631 2.11767 2.10211 2.06340 2.11057 2.08409 2.08853 2.10792 2.08560 2.08951 2.07583 2.12394 2.08334 2.06936 2.11057 2.10325 2.07438 2.10702 2.10178 2.09558 2.09223 2.09537 2.09866 2.09165 2.09285 2.09896 2.08350 2.10069 2.07965 2.08125 2.12228 2.08522 2.09903 2.09893 2.16454 2.01159 2.10705 2.04408 2.12783 2.11123 -1.31825 0.85097 2.88771 2.79205 -1.32192 0.71483 3.04743 0.95758 -1.11966 -1.03523 -3.12508 1.08087 -3.03468 1.12679 -0.95050 1.04290 -1.07882 3.12708 -0.91042 -3.00406 1.19119 2.42920 0.33555 -1.75237 0.92328 -1.16727 3.05386 -2.40956 1.78308 -0.27898 3.10288 -0.04682 0.17279 -2.97690 3.11365 -0.02003 0.00219 -3.14144 -3.06387 1.08739 -0.94793 1.03444 -1.09748 -3.13281 -0.99745 -3.12937 1.11850 0.96038 3.07640 -1.15516 3.05969 -1.10748 0.94415 -1.17987 0.93615 2.98778 -0.97699 1.12097 -3.06771 1.16993 -3.01529 -0.92078 -3.05754 -0.95957 1.13493 2.98351 -1.09763 0.93396 -1.15704 1.04501 3.07660 0.89010 3.09214 -1.15945 -3.02380 0.11764 1.05448 -2.08727 -0.97490 2.16653 1.85017 -1.27258 -2.20931 0.95113 -0.18033 2.98010 3.13708 -0.01468 -0.00436 3.12706 -3.14111 -0.00455 0.00033 3.13688 -3.11867 0.02372 0.00448 -3.13632 3.11526 -0.04564 -0.00793 3.11435 -3.10965 0.04590 0.02348 -3.10415 0.00511 -3.13896 -3.12635 0.01276 0.00280 3.14106 -3.13386 0.00440 0.00173 -3.13940 -3.14066 0.00139 0.00520 3.13887 -3.11704 0.01662 -0.00900 3.14157 3.11897 -0.01365 3.14026 -0.00183 0.00114 -3.14096 3.13905 -0.00204 0.00077 -3.14031 -0.00457 -3.14039 3.13656 0.00074 0.00114 3.13696 -3.13252 0.00330 -0.00780 -3.13881 3.12473 -0.00629 0.01179 -3.14027 -3.12766 0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007138 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.653978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 28 25 5 6 7 8 9 14 14 27 10 29 30 8 31 32 9 33 34 37 38 39 40 11 35 36 12 13 41 15 16 17 18 19 20 42 21 43 22 44 23 45 24 46 25 47 25 48 26 49 26 50 28 51 52 28 53 54 1.8269 1.4858 1.4832 1.4871 1.4709 1.4782 1.3952 1.378 1.3593 1.5424 1.1178 1.1084 1.5435 1.1046 1.1208 1.5371 1.1197 1.1058 1.1012 1.1117 1.1112 1.1004 1.5552 1.1079 1.1065 1.5395 1.5381 1.1111 1.421 1.4169 1.4172 1.4193 1.4356 1.4101 1.0965 1.4153 1.094 1.4143 1.0977 1.4116 1.097 1.4055 1.0927 1.409 1.0939 1.4051 1.094 1.4132 1.096 1.4153 1.0961 1.4176 1.0959 1.0957 1.4111 1.0971 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 8 8 9 14 2 2 2 10 10 29 2 2 2 8 8 31 2 2 2 9 9 33 3 3 3 6 6 37 3 3 3 7 7 39 5 5 5 11 11 35 10 10 10 12 12 13 11 11 15 11 11 17 3 3 4 12 12 20 12 12 21 13 13 22 13 13 23 14 14 24 15 15 25 16 16 25 17 17 26 18 18 26 19 19 28 1 1 20 22 22 23 4 4 28 24 24 27 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 7 7 9 14 14 27 10 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 37 38 37 38 38 7 39 40 39 40 40 11 35 36 35 36 36 12 13 41 13 41 41 15 16 16 17 18 18 4 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 25 48 48 26 49 49 26 50 50 28 51 51 20 21 21 23 52 52 28 53 53 27 54 54 112.9263 112.4338 109.4945 113.8741 124.1102 121.0254 118.8845 112.3171 111.7218 107.332 110.0885 108.3804 106.7503 110.9531 109.4391 111.1808 108.5352 108.8103 107.8323 110.4464 111.5858 108.6057 109.1208 108.9457 108.069 110.6325 110.483 110.1889 108.329 108.8501 108.2923 110.6807 109.4215 107.6433 108.7078 111.4952 108.856 112.8021 110.1671 107.5506 109.0801 109.8126 107.273 113.3638 111.3978 106.8046 111.0819 106.8719 106.9087 118.7383 123.2899 117.9719 120.8664 120.6152 118.51 116.1677 123.0645 120.7662 121.676 119.3594 118.962 121.3346 120.4394 118.2254 120.927 119.4082 119.6648 120.775 119.4974 119.7184 118.9367 121.6921 119.3665 118.5671 120.9257 120.5071 118.8529 120.7236 120.4233 120.0678 119.8758 120.0564 120.2445 119.8426 119.9113 120.2619 119.3752 120.3609 119.1546 119.2485 121.5969 119.4739 120.2656 120.2596 124.0192 115.2564 120.7243 117.117 121.9164 120.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 27 27 14 14 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 10 10 13 13 41 41 10 10 12 12 41 41 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 3 3 4 4 12 12 42 42 12 12 43 43 13 13 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 4 4 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 27 27 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 10 29 30 10 29 30 8 31 32 8 31 32 9 33 34 9 33 34 6 37 38 6 37 38 7 39 40 7 39 40 4 19 4 19 3 19 28 53 11 35 36 11 35 36 11 35 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 12 13 41 12 13 41 12 13 41 15 16 15 16 15 16 17 18 17 18 17 18 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 26 49 26 49 26 50 26 50 28 51 28 51 1 21 1 21 1 20 1 20 23 52 23 52 22 52 22 52 27 54 27 54 24 54 24 -75.5768 48.6999 165.3996 159.9078 -75.8155 40.8842 174.5828 54.8394 -64.1748 -59.3116 -179.055 61.9309 -173.8619 64.574 -54.4478 59.7518 -61.8124 179.1659 -52.1611 -172.1183 68.2558 139.1607 19.2035 -100.4224 52.8987 -66.8773 174.9753 -138.0354 102.1885 -15.9589 177.7709 -2.6931 9.8634 -170.6005 178.3979 -1.1496 0.1322 -179.9964 -175.5995 62.2486 -54.3617 59.2236 -62.9283 -179.5386 -57.1924 -179.3444 64.0454 55.021 176.2614 -66.1916 175.3028 -63.4568 54.0902 -67.6056 53.6348 171.1819 -55.9745 64.2289 -175.7656 67.037 -172.7596 -52.7541 -175.1827 -54.9793 65.0262 170.9544 -62.8806 53.5207 -66.2843 59.8807 176.282 51.0104 177.1755 -66.4232 -173.291 6.7056 60.3765 -119.627 -55.8966 124.1 106.038 -72.895 -126.5501 54.517 -10.2996 170.7674 179.743 -0.8428 -0.2538 179.1605 -179.9746 -0.2629 0.022 179.7337 -178.6959 1.3475 0.259 -179.6975 178.4996 -2.6078 -0.4581 178.4345 -178.1722 2.6272 1.3432 -177.8575 0.2948 -179.8492 -179.1217 0.7343 0.16 179.971 -179.5579 0.2531 0.099 -179.8737 -179.9446 0.0827 0.3003 179.8445 -178.5898 0.9544 -0.5145 180.0005 178.7051 -0.7799 179.9225 -0.1038 0.0659 -179.9604 179.8548 -0.1189 0.0431 -179.9305 -0.2627 -179.9308 179.7099 0.0418 0.0652 179.7334 -179.4787 0.1895 -0.4431 -179.8395 179.0368 -0.3596 0.6676 -179.9299 -179.1971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.72989999999976 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-0.00004 0.00151 0.00006 0.00005 0.00002 0.00000 0.00002 0.00002 -0.00125 0.00000 0.00001 -0.00002 0.00128 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00444 -0.00071 0.00000 -0.00097 -0.00008 -0.00008 0.00147 -0.00085 -0.00725 -0.00842 0.00309 0.00274 -0.00575 0.00627 0.00561 -0.00232 -0.00355 0.00069 -0.00464 -0.01340 0.00554 0.00371 0.00696 0.00154 0.00630 0.01977 0.00785 -0.02465 0.09140 -0.04257 0.00054 0.02371 -0.03653 -0.01942 0.00107 -0.00402 0.01793 -0.02081 0.00906 -0.04807 -0.00728 -0.01009 -0.05501 -0.00226 0.00616 -0.03160 -0.01278 -0.06091 -0.01981 -0.01703 0.00085 0.10623 0.07850 -0.02412 0.02610 -0.00534 -0.01147 -0.00296 -0.00895 0.00369 0.00651 0.00309 0.00040 0.00011 -0.00163 0.00005 0.00008 0.00073 0.00018 0.08038 0.01311 0.01438 0.00038 0.00262 -0.00003 0.00056 0.00311 -0.00031 -0.00087 0.00159 -0.06915 0.05219 0.01559 -0.09836 -0.02073 0.03149 0.28040 -0.42249 -0.15436 0.16899 -0.44536 -0.09504 -0.02114 -0.53609 0.12235 -0.10609 -0.16997 0.24931 -0.12351 -0.21404 -0.24577 -0.25478 0.25453 0.06900 0.05024 -0.15736 0.12645 0.18545 0.29710 0.06001 0.11865 -0.07675 0.20938 -0.28025 0.14354 0.10241 0.23370 0.11661 0.07401 0.23431 0.35106 -0.59544 -0.00243 -0.45238 0.09237 -0.13144 0.16210 -0.63651 0.16401 -0.17287 -0.08075 -0.04008 -0.08767 0.38667 0.39895 0.02643 -0.27955 0.32399 -0.26300 -0.12200 -0.02645 0.35810 0.22787 0.04041 0.00199 -0.30106 0.32749 0.29279 0.51653 0.47808 -0.06011 -0.48276 0.34170 0.10913 0.16234 -2.22224 1.25169 -0.31301 -0.26633 -0.27369 0.22361 0.34670 0.18284 0.04258 0.08620 -0.00599 -0.01310 1.09866 -0.34108 -0.17062 0.55437 -0.19022 0.09600 -0.67036 0.56699 -0.33401 -0.29982 -0.00099 0.14543 -0.02582 0.49768 -0.58054 0.62080 -0.49448 0.45877 -0.49942 -0.33419 -0.13248 0.47667 -1.28270 1.00812 0.99533 0.16844 0.25607 -2.35521 1.74183 -0.38085 -1.10790 0.85326 -0.44503 -0.56976 -0.05508 0.22333 -0.32388 -0.31862 -0.22044 -0.11219 0.09198 0.01952 0.36085 0.07182 0.32380 0.19698 -0.41149 -0.09326 0.44791 -0.56661 -0.00920 0.15335 -0.16852 0.25612 0.05774 0.30544 0.05883 0.64070 0.21438 -0.17152 0.03161 -0.22210 0.63542 -0.84338 0.29778 -0.01844 0.17892 0.26730 0.25839 -0.19168 -0.16869 -0.14445 0.01690 0.04916 -0.24131 0.10097 -0.00769 0.25837 -0.37397 -0.67380 -0.96931 0.94739 -1.76647 -0.79851 0.63049 0.27884 -0.13583 0.66178 -1.30443 -0.88898 0.19816 0.46854 1.40213 0.18421 0.90069 0.07953 2.08338 -0.65640 0.08083 0.43187 2.13069 -0.55983 0.25005 1.75432 0.67771 0.15905 0.52922 -0.84268 0.13987 -0.00024 0.00013 -0.00045 -0.00056 -0.00573 -0.04894 0.00643 -0.11727 0.03272 -0.02449 -0.01023 0.02644 -0.03534 0.01011 0.02374 0.02623 -0.01422 0.00727 -0.00924 0.00760 -0.00247 0.00453 0.00331 0.00025 -0.00273 0.04675 -0.00137 0.00249 -0.00578 0.00632 -0.06856 -0.00012 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.6143 2.5019 1.1168 2.8079 -180.6126 -176.3367 -163.3535 -8.4524 20.0875 -2.5744 -7.1783 -2.9024 10.0807 -8.4524 20.0875 -2.5744 283.4754 114.7876 -13.0291 40.0287 103.1892 -8.9182 50.6568 35.7079 11.2405 2.3142 -20823.7362 -3852.9091 -1253.1904 -1058.5771 1003.7397 -739.4989 124.3585 181.5977 78.0136 -4520.5975 -3701.5316 -845.0529 45.7508 11.1861 -124.4490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.72989999999976 AuxInfo=1/0/N:26,22,23,24,28,17,18,19,15,16,20,21,10,27,5,6,7,8,9,13,12,25,11,14,1,4,2,3/E:(2,3)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.3,21.3,22.3,24.3,26.2/rA:54ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s10;s11;s11;s3s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s1s20s21;s22s23;s4;s24s27;s5;s5;s6;s6;s7;s7;s10;s10;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2881320 0.0538784 0.0487385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 308 308 309 309 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 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= 25200 NPrTT= 126918 LenC2= 19263 LenP2D= 58086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.80D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1552.39320722873 -1552.53211434502 -0.138907116293 -1552.79115387003 -0.259039525002 -1552.79909601293 -0.007942142907 -1552.83287454945 -0.033778536515 -1552.83415065851 -0.001276109059 -1552.83419882827 -0.000048169767 -1552.83421781530 -0.000018987023 -1552.83425206203 -0.000034246730 -1552.83426335949 -0.000011297466 -1552.83426012562 0.000003233873 -1552.83426413301 -0.000004007391 -1552.83426421577 -0.000000082762 -1552.83426421689 -0.000000001118 -1552.83426421697 -0.000000000077 -1552.83426421696 0.000000000007 -1552.83426422 16 1.547696365562e+03 -8.649583557393e+03 3.040489301368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. 2.41677376e-01 9.84323463e-01 4.39390925e-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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033774057 -0.030085546 0.013689568 -0.000594328 -0.007676360 -0.001538154 0.005142634 0.012988080 -0.004595047 -0.011258273 0.002742874 -0.008824965 -0.008864021 -0.011883232 0.001353368 0.013517035 -0.012624009 0.003235908 0.007175278 -0.008544961 -0.001569816 -0.000195975 0.008265037 -0.002787450 -0.002979749 -0.005308990 -0.001391678 -0.013223027 0.003534879 -0.010132197 0.010169587 -0.003496268 -0.010441913 0.038708678 0.028172625 -0.011241789 0.010451844 -0.044188145 -0.017691834 -0.005197497 -0.004736137 -0.003236199 -0.018489041 -0.006263843 -0.004364724 -0.007684555 -0.016497182 0.016767977 -0.012116189 0.018202327 -0.005537528 0.006268321 0.014450378 0.022949416 0.000798121 0.002497070 0.016523503 -0.013979211 0.002445214 -0.008701326 0.002749186 -0.009362492 0.011548507 -0.009447318 0.008679894 -0.005472258 0.004961926 0.004087807 0.010474984 -0.002007216 0.005241643 0.015786186 0.021954738 0.019116252 -0.008304970 -0.001540339 0.012899994 0.006106680 0.000414466 -0.003701594 -0.015737245 0.017250782 -0.002765289 0.004502949 -0.003220773 0.013417825 0.005660883 0.000245445 -0.000180244 -0.006854037 -0.009111888 -0.002813271 -0.000991668 0.001426276 0.013191535 0.006059597 0.001777911 0.013164363 0.004954217 -0.003471821 -0.001291420 -0.005288560 0.003025852 0.000836615 0.008109799 0.000326395 -0.003867627 -0.001777967 0.004750531 0.001860565 0.004385685 -0.004327803 -0.009861125 -0.002875133 -0.001503748 -0.006013869 -0.007362968 0.006085197 0.000334460 0.001376596 -0.003144445 0.002237527 -0.005637434 0.000431399 0.004398464 -0.004392815 0.007123657 0.002175703 -0.000270891 -0.002160456 -0.003996975 -0.005779121 0.004459040 -0.007774475 -0.001151704 -0.005693786 0.003148678 0.001015216 -0.005940164 -0.001994550 -0.001030796 -0.001474148 -0.004765958 0.003861550 -0.004390768 0.004778407 -0.002457188 0.003508739 0.002288378 0.005602274 0.001602434 0.003036607 0.006012545 -0.000809706 0.006199536 0.002616835 0.005402821 -0.003308948 -0.005660735 0.006872007 -0.001390226 0.000505872 0.044188145 0.010015312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1552.87369952521 -1552.87375667497 -0.000057149754 -1552.87402347641 -0.000266801446 -1552.87402864809 -0.000005171680 -1552.87402780485 0.000000843237 -1552.87403078335 -0.000002978497 -1552.87403095559 -0.000000172240 -1552.87403096064 -0.000000005052 -1552.87403096116 -0.000000000518 -1552.87403096116 0.000000000001 -1552.87403096 10 1.545887565222e+03 -8.553430019163e+03 2.993457243792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701077 -14.017780 -13.993212 -13.981001 -9.969543 -9.967360 -9.935554 -9.926399 -9.926270 -9.925206 -9.924329 -9.921959 -9.921894 -9.921687 -9.920717 -9.919669 -9.917818 -9.917210 -9.916592 -9.913612 -9.911801 -9.911296 -9.910463 -9.910089 -9.908304 -9.903628 -9.901844 -9.895420 -9.180100 -7.005802 -6.992161 -6.991840 -0.888101 -0.849950 -0.821088 -0.810677 -0.787510 -0.765287 -0.732431 -0.719959 -0.698598 -0.696304 -0.690931 -0.679117 -0.673110 -0.670221 -0.631894 -0.599843 -0.596304 -0.571266 -0.554871 -0.554036 -0.551877 -0.542865 -0.536514 -0.512990 -0.505057 -0.480842 -0.469771 -0.459309 -0.442359 -0.434702 -0.431456 -0.427958 -0.422131 -0.416986 -0.414798 -0.409676 -0.404598 -0.400005 -0.394765 -0.390524 -0.386832 -0.384031 -0.377682 -0.374927 -0.363051 -0.356257 -0.348177 -0.345570 -0.342252 -0.335964 -0.330842 -0.327214 -0.323008 -0.320198 -0.318325 -0.314071 -0.310468 -0.303426 -0.297839 -0.292479 -0.290632 -0.282057 -0.267236 -0.258505 -0.243580 -0.240076 -0.231470 -0.228727 -0.213721 -0.195808 -0.172942 -0.165259 -0.052544 -0.049978 -0.047039 -0.044564 -0.037001 -0.021907 -0.013517 0.070516 0.072862 0.078924 0.080482 0.084218 0.089789 0.091176 0.097162 0.098397 0.102700 0.104940 0.112704 0.123208 0.124752 0.125485 0.129369 0.132540 0.134596 0.135524 0.137240 0.139368 0.144771 0.146428 0.148776 0.155418 0.158362 0.166947 0.169571 0.171084 0.174351 0.179559 0.183784 0.191058 0.192088 0.195964 0.198705 0.202688 0.207598 0.214124 0.219433 0.220723 0.225029 0.228568 0.230350 0.235136 0.244475 0.246453 0.250124 0.261330 0.264888 0.271181 0.276349 0.279438 0.280099 0.286873 0.291005 0.297237 0.300441 0.307118 0.311334 0.313909 0.320115 0.326783 0.330412 0.333870 0.334205 0.342216 0.342416 0.345110 0.347805 0.348395 0.354024 0.356147 0.360796 0.362886 0.367895 0.369287 0.378063 0.383548 0.388238 0.389865 0.393357 0.396432 0.398673 0.403585 0.404727 0.408328 0.410911 0.415082 0.415911 0.422863 0.424900 0.430430 0.437318 0.442006 0.447863 0.451694 0.452972 0.462281 0.468574 0.480319 0.483261 0.486356 0.494721 0.502035 0.504497 0.518840 0.527566 0.530138 0.548789 0.554204 0.563913 0.566555 0.582627 0.586116 0.590126 0.601429 0.602445 0.612466 0.614258 0.619508 0.628749 0.639118 0.651273 0.656338 0.668278 0.680607 0.683765 0.696055 0.701460 0.707567 0.721780 0.725098 0.747201 0.751472 0.766498 0.791697 0.793926 0.820449 0.831227 0.841818 0.857809 0.862800 0.880885 0.888070 0.896946 0.900147 0.909063 0.916182 0.923297 0.927368 0.943538 0.951975 0.955452 0.964752 0.980543 0.983472 0.983871 0.993223 1.021882 1.026593 1.033327 1.042840 1.048609 1.061623 1.070519 1.080841 1.088944 1.103326 1.103795 1.113930 1.124144 1.134743 1.151215 1.164100 1.171485 1.180682 1.198554 1.203203 1.218547 1.245059 1.246233 1.265721 1.277272 1.293673 1.330086 1.350561 1.380178 1.406886 1.423128 1.442900 1.467232 1.488742 1.523193 1.532304 1.568742 1.609710 5.876888 5.908202 5.912488 8.808781 22.288839 22.323819 22.366205 22.503091 22.509974 22.528909 22.546757 22.554767 22.555218 22.566181 22.573115 22.586313 22.620566 22.633354 22.639725 22.648352 22.674012 22.678299 22.686770 22.696780 22.729119 22.739385 22.770610 22.782928 31.517869 31.552437 31.587329 217.710203 137.016900 22.046445 22.049047 22.045952 15.957755 15.956492 15.957483 15.956233 15.955070 15.957334 15.956708 15.957537 15.954506 15.954662 15.955139 15.957583 15.954330 15.957033 15.954408 15.956255 15.955841 15.955630 15.956258 15.954800 15.954445 15.954908 15.956453 15.955542 21.398080 20.479148 20.497479 20.497501 1.782232 1.733911 1.872868 1.810936 1.581046 2.030832 1.690923 1.654495 1.545856 1.569282 1.610882 1.607879 1.654905 1.865925 1.694520 1.653007 1.456997 1.437908 1.589246 1.562139 1.455420 1.547640 1.492390 1.350187 1.376984 1.146869 1.079607 1.211976 1.319458 1.171635 1.278590 1.275214 1.277676 1.322254 1.236829 1.306963 1.305955 1.232575 1.428861 1.250698 1.311221 1.186530 1.271206 1.511433 1.159202 1.253887 1.196482 1.302769 1.172765 1.343199 1.419148 1.223525 1.373216 1.312820 1.331747 1.237836 1.296249 1.396559 1.468932 1.388926 1.449526 1.701657 2.371602 1.249521 1.282434 1.138258 1.145353 1.335636 1.518735 1.855164 1.661937 1.629784 1.371439 1.503845 1.533446 1.380353 1.479459 1.595331 2.644013 1.318883 1.293677 1.415566 1.309313 1.423253 1.558954 1.238424 1.667489 1.273334 1.320263 1.370378 1.277392 1.292849 1.252688 1.233778 1.426579 1.204173 1.245171 1.294315 1.259211 1.250960 1.332447 1.214055 1.261711 1.334921 1.296773 1.382957 1.320307 1.555274 1.443282 1.528202 1.405549 1.137689 1.384843 1.359035 1.022786 1.126719 1.335574 1.195645 1.386442 1.321453 1.262442 1.229851 1.489949 1.336735 1.312569 1.402308 1.313279 1.399625 1.693284 1.453035 1.525262 1.622924 1.389887 1.533985 1.384415 1.635234 1.468367 1.476521 1.755243 1.616833 1.377181 1.682701 1.679773 1.851276 1.454656 1.525294 1.435323 1.747879 1.615156 1.674468 1.632154 1.656844 1.799757 1.602323 1.700153 2.015494 1.911251 1.734052 1.752816 1.981338 1.779018 1.935548 1.942590 1.718397 2.145095 1.974204 1.991522 1.991312 2.080972 1.933531 1.907435 2.396483 2.154567 2.170386 1.987534 2.024467 1.875150 1.812917 2.280067 2.080606 1.997408 2.153450 2.068239 2.266313 2.212668 2.369513 2.313818 1.970361 2.045908 2.397594 2.065772 2.037284 1.985823 2.104595 2.025832 2.283196 2.181581 2.830087 3.189620 3.135448 2.658746 2.715048 2.067429 2.067266 2.186838 2.242237 2.601123 2.890073 2.284042 2.406797 2.194606 2.432127 2.608868 2.439394 2.277994 2.502441 2.744862 2.434057 2.451012 2.435866 2.745572 2.667391 2.799241 2.638627 2.807757 2.826662 2.910860 2.854568 2.863241 2.852660 2.880951 2.832230 2.903152 2.983324 2.886622 2.977573 3.037372 2.898262 2.818478 2.990886 3.033429 3.010686 2.901743 2.945700 3.054741 2.680035 2.727572 2.960698 3.051327 2.708689 2.661081 2.732584 2.673956 2.760985 2.675279 2.738533 2.644561 2.793724 2.700796 2.763671 2.752201 2.776205 2.713883 2.745272 2.766385 2.773380 2.953490 3.251051 2.992749 2.994302 3.307114 2.926733 2.973005 3.525346 4.272041 3.502191 16.519558 16.515735 16.580958 34.859431 57.408394 57.407983 57.405078 57.407140 57.405134 57.410371 57.406781 57.398672 57.406272 57.408802 57.412437 57.410994 57.381697 57.400908 57.392692 57.391264 57.394356 57.390728 57.395058 57.398372 57.387730 57.385025 57.380006 57.385544 80.070041 80.071718 80.071293 561.919210 1.545887565222D+03 PT16649.700S 2017-06-19T09:30:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22406 0.97427 1.00997 1.08656 0.92233 1.79305 1.79478 1.80129 0.22767 0.22777 0.22734 0.80507 0.82434 0.90617 0.73494 0.78528 0.92151 1.15938 0.83082 0.83282 0.75550 0.90848 1.17613 0.94069 0.05172 0.33588 0.05135 1.15910 0.83112 0.80952 0.72321 0.93755 1.19417 0.96931 0.05939 0.39098 0.08726 1.15969 0.83037 0.88350 0.73958 0.95431 0.87515 1.11625 -0.08728 0.26187 0.28649 1.17428 0.81408 0.73043 0.64270 0.81157 0.90930 0.93662 0.02127 0.16718 0.18950 1.17425 0.81412 0.73172 0.61329 0.90722 0.93892 0.81947 0.08702 0.17542 0.08764 1.17427 0.81411 0.73181 0.62059 0.84897 0.89165 0.91774 0.04781 0.16157 0.17167 1.17428 0.81413 0.73180 0.64326 0.83523 0.91081 0.90754 0.06791 0.17834 0.15697 1.17427 0.81417 0.73278 0.62276 0.90829 0.95170 0.79543 0.10073 0.20216 0.08464 1.17423 0.81410 0.71956 0.67309 0.85836 0.90389 0.91999 0.09167 0.19822 0.17049 1.17423 0.81391 0.71371 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97455 1.01044 1.08696 0.92820 1.79031 1.79617 1.80109 0.22830 0.22801 0.22787 0.76479 0.83753 0.89759 0.72758 0.84663 0.95026 1.15942 0.83084 0.83075 0.76729 0.89855 1.20593 0.90026 0.06178 0.39690 0.02675 1.15912 0.83115 0.81212 0.70654 0.95286 1.19401 0.94502 0.08698 0.39347 0.06611 1.15967 0.83043 0.87825 0.73854 0.95765 0.88070 1.11065 -0.00284 0.29355 0.26207 1.17433 0.81411 0.72836 0.65701 0.80374 0.89979 0.92566 0.01846 0.17931 0.16044 1.17432 0.81416 0.73107 0.63085 0.89354 0.91854 0.82303 0.07683 0.18255 0.09200 1.17433 0.81417 0.73233 0.62435 0.84726 0.90908 0.87547 0.06148 0.18384 0.14251 1.17428 0.81418 0.73016 0.64529 0.84290 0.92901 0.87385 0.06014 0.19298 0.12438 1.17427 0.81417 0.73027 0.64619 0.92028 0.93335 0.79567 0.09712 0.18031 0.10319 1.17428 0.81411 0.72172 0.65429 0.84870 0.90230 0.91058 0.07629 0.17031 0.17527 1.17428 0.81392 0.71622 0.68059 0.86453 0.86099 0.91278 0.06362 0.04742 0.21395 1.17441 0.81388 0.75200 0.43958 0.90421 0.86485 0.80431 -0.17047 -0.10215 0.05807 1.17442 0.81392 0.75472 0.40883 0.76254 0.89779 0.91253 0.21459 -0.14953 -0.30410 1.17441 0.81423 0.77523 0.25731 0.84243 0.79450 0.91216 -0.06047 0.18464 0.05902 1.17438 0.81401 0.75227 0.55811 0.91172 0.88843 0.81320 0.01793 0.20214 0.24435 1.17437 0.81400 0.74959 0.57490 0.93696 0.87019 0.81016 0.16313 0.10840 0.21448 1.17439 0.81404 0.75129 0.55585 0.76748 0.91701 0.92932 0.25416 0.07019 0.22118 1.17438 0.81400 0.75074 0.55666 0.76339 0.93213 0.92017 0.23691 0.12228 0.12093 1.17430 0.81420 0.74697 0.49997 0.91764 0.81935 0.90264 0.06149 0.26072 0.12532 1.17438 0.81407 0.75239 0.53033 0.94868 0.85942 0.80945 0.16361 0.02082 0.14982 1.17437 0.81405 0.75074 0.53441 0.89599 0.89679 0.82513 -0.07814 0.19972 0.21547 1.17442 0.81414 0.75503 0.52582 0.75359 0.92799 0.92159 0.24432 0.09670 0.01438 1.17442 0.81412 0.75536 0.53067 0.75276 0.91384 0.93666 0.24589 -0.03510 0.14112 1.17445 0.81414 0.75984 0.51132 0.91394 0.74077 0.93724 0.00405 0.22390 0.10127 1.17451 0.81397 0.75004 0.65633 0.82789 0.85058 0.85210 -0.02656 0.04988 0.16410 1.17442 0.81417 0.75461 0.53991 0.75792 0.93378 0.91095 0.24538 0.11762 -0.00148 1.17444 0.81420 0.76920 0.48837 0.86931 0.75407 0.95357 0.13941 0.22268 0.16218 1.17435 0.81424 0.74950 0.51080 0.92734 0.80205 0.89945 0.14892 0.25899 -0.06524 0.51163 0.27773 0.51540 0.29314 0.51701 0.28065 0.50899 0.30205 0.50985 0.30048 0.51550 0.27423 0.51600 0.27888 0.51183 0.26546 0.51703 0.28362 0.51098 0.27028 0.51182 0.27948 0.50454 0.22400 0.51271 0.27069 0.51473 0.24127 0.51805 0.22599 0.51657 0.25099 0.51566 0.24365 0.51691 0.26817 0.51181 0.23468 0.51200 0.23559 0.51610 0.25730 0.51600 0.25875 0.51609 0.25558 0.51572 0.25482 0.51758 0.25146 0.51398 0.25902 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 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.064152 -0.078472 -0.147385 -0.108656 -0.361204 -0.336892 -0.364826 -0.387184 -0.394825 -0.447849 -0.348293 0.461309 0.514283 0.246532 -0.376553 -0.416185 -0.454909 -0.391588 -0.322596 -0.222977 -0.228521 -0.227984 -0.229729 -0.180924 -0.112847 -0.247279 -0.347445 -0.220392 0.210645 0.191457 0.202341 0.188953 0.189669 0.210270 0.205127 0.222708 0.199353 0.218740 0.208701 0.271463 0.216593 0.244003 0.255956 0.232433 0.240685 0.214917 0.253515 0.252404 0.226602 0.225255 0.228332 0.229460 0.230955 0.227005 0.00000 2.01357328e-01 7.12883036e-01 3.34141650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5118 1.8120 0.8493 2.0655 -197.4825 -174.3073 -162.4577 -13.2454 14.1158 -3.6121 -19.4000 3.7752 15.6248 -13.2454 14.1158 -3.6121 324.0704 98.7910 -5.8940 48.8737 121.8607 7.1160 61.5609 29.0728 3.7981 -8.8878 -23382.5515 -3683.9792 -1224.0405 -1187.7851 969.2258 -1027.2680 112.4934 353.2644 132.6457 -4994.5638 -3965.8116 -825.8661 47.1871 59.8516 -325.5873 0 -1552.874031 8.407E-9 1.034E-5 -14.423427,2.8067576,11.6166693,-9.8476041,10.4947424,-2.6854835 C01 [X(C24H26Cl1N3)] 0.2013573 0.712883 0.3341417 @ -0.000003636 -0.000006084 0.000005180 0.000005729 -0.000039130 0.000003829 0.000012578 0.000014093 -0.000000122 -0.000012283 0.000007059 0.000000684 -0.000030196 0.000021488 0.000005313 0.000006944 0.000005279 0.000010363 0.000019975 0.000021917 -0.000012289 -0.000009736 -0.000002965 0.000008072 -0.000017100 -0.000006374 -0.000003339 -0.000005426 0.000019628 -0.000012031 0.000016147 0.000009683 -0.000000499 0.000020534 -0.000046865 0.000039103 -0.000008275 0.000003710 0.000008439 0.000004403 -0.000001820 -0.000018425 -0.000028977 -0.000001956 0.000000518 0.000014277 0.000031431 -0.000023194 0.000007140 -0.000005529 0.000004472 0.000001717 0.000002238 0.000008685 -0.000001708 -0.000004047 -0.000005703 0.000005010 0.000014121 -0.000006266 -0.000025109 -0.000009235 0.000003952 -0.000000769 0.000000129 0.000005490 0.000000666 -0.000000689 0.000003856 -0.000001984 -0.000004524 -0.000002998 0.000022302 -0.000003511 0.000006963 0.000000201 -0.000004943 0.000008049 0.000014305 -0.000010283 0.000000004 -0.000002875 0.000007077 -0.000016747 0.000005634 0.000001188 -0.000004449 0.000001194 -0.000002763 0.000002088 0.000007168 -0.000001932 -0.000000098 -0.000000636 -0.000004975 -0.000002238 -0.000006198 -0.000001457 0.000000882 -0.000004509 0.000000543 -0.000001109 -0.000003915 0.000000165 -0.000001628 -0.000002828 -0.000004877 -0.000002130 0.000006469 0.000000058 -0.000006186 -0.000003250 0.000000583 -0.000008683 0.000002024 -0.000000686 -0.000004523 -0.000003233 0.000007424 -0.000005857 -0.000006471 0.000001966 0.000000352 0.000004956 -0.000000507 0.000001850 -0.000003237 -0.000005690 0.000003004 -0.000005163 0.000003425 0.000004348 0.000003301 -0.000000832 0.000000222 0.000000469 0.000000379 -0.000004253 -0.000000740 -0.000001688 0.000006261 0.000003954 -0.000002187 -0.000000881 -0.000000573 0.000000815 0.000008007 0.000002055 -0.000002806 0.000005374 0.000003677 -0.000000655 -0.000007341 0.000000596 -0.000001732 0.000007223 -0.000004895 0.000007234 -0.000006472 0.000000299 -0.000000890 -0.000005123 365.72989999999976 AuxInfo=1/0/N:26,22,23,24,28,17,18,19,15,16,20,21,10,27,5,6,7,8,9,13,12,25,11,14,1,4,2,3/E:(2,3)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.3,21.3,22.3,24.3,26.2/rA:54ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s10;s11;s11;s3s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s1s20s21;s22s23;s4;s24s27;s5;s5;s6;s6;s7;s7;s10;s10;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000091112 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H26ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.72989999999976 0 1 AuxInfo=1/0/N:26,22,23,24,28,17,18,19,15,16,20,21,10,27,5,6,7,8,9,13,12,25,11,14,1,4,2,3/E:(2,3)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.3,21.3,22.3,24.3,26.2/rA:54ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s10;s11;s11;s3s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s1s20s21;s22s23;s4;s24s27;s5;s5;s6;s6;s7;s7;s10;s10;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10584.inp" -scrdir="/scratch/" chk=000091112-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 000091112 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000058 0.097896 0.023551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2461.2112532917 340 788 340 104 104 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 C24H26ClN3 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 0 365.72989999999976 AuxInfo=1/0/N:26,22,23,24,28,17,18,19,15,16,20,21,10,27,5,6,7,8,9,13,12,25,11,14,1,4,2,3/E:(2,3)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.3,21.3,22.3,24.3,26.2/rA:54ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s10;s11;s11;s3s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s1s20s21;s22s23;s4;s24s27;s5;s5;s6;s6;s7;s7;s10;s10;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2881320 0.0538784 0.0487385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126918 LenC2= 19263 LenP2D= 58086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.80D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1552.47756493229 -1552.59614993991 -0.118585007620 -1552.82722699930 -0.231077059386 -1552.82225016861 0.004976830687 -1552.87021129360 -0.047961124992 -1552.87370433450 -0.003493040896 -1552.87381863526 -0.000114300759 -1552.87385978115 -0.000041145889 -1552.87395581374 -0.000096032598 -1552.87396202212 -0.000006208380 -1552.87395819283 0.000003829289 -1552.87396413059 -0.000005937751 -1552.87396424217 -0.000000111581 -1552.87396424320 -0.000000001035 -1552.87396424338 -0.000000000180 -1552.87396424333 0.000000000050 -1552.87396424 16 1.545888064443e+03 -8.553431494159e+03 2.993458212181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 939524096 MDV= 939286575 LenX= 939286575 LenY= 939170534 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= 939523212 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= 640000000 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= 2.45D-14 1.00D-09 XBig12= 5.82D+02 1.11D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.71D+02 1.79D+00. 162 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.83D-01 1.15D-01. 162 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 4.50D-04 2.57D-03. 100 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 7.82D-08 2.74D-05. 9 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.26D-11 2.34D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.02D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.737 26.450 258.746 2.587 -19.581 232.539 579.600 50.898 465.597 -0.881 -66.084 480.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9901.300S 2017-06-19T10:12:05.000+02:00 -100.70107 -14.01776 -13.99319 -13.98099 -9.96953 -9.96736 -9.93555 -9.92639 -9.92627 -9.92520 -9.92432 -9.92195 -9.92189 -9.92168 -9.92072 -9.91966 -9.91782 -9.91720 -9.91659 -9.91361 -9.91179 -9.91129 -9.91046 -9.91009 -9.90830 -9.90363 -9.90184 -9.89542 -9.18010 -7.00580 -6.99216 -6.99184 -0.88809 -0.84994 -0.82108 -0.81067 -0.78751 -0.76528 -0.73243 -0.71996 -0.69860 -0.69630 -0.69093 -0.67911 -0.67310 -0.67022 -0.63189 -0.59984 -0.59630 -0.57126 -0.55487 -0.55403 -0.55187 -0.54286 -0.53651 -0.51299 -0.50505 -0.48083 -0.46977 -0.45931 -0.44235 -0.43470 -0.43145 -0.42795 -0.42213 -0.41698 -0.41479 -0.40967 -0.40459 -0.40000 -0.39476 -0.39052 -0.38683 -0.38402 -0.37768 -0.37492 -0.36305 -0.35625 -0.34817 -0.34557 -0.34225 -0.33596 -0.33084 -0.32721 -0.32300 -0.32020 -0.31832 -0.31407 -0.31046 -0.30342 -0.29784 -0.29247 -0.29063 -0.28206 -0.26724 -0.25850 -0.24358 -0.24007 -0.23146 -0.22873 -0.21372 -0.19580 -0.17293 -0.16525 -0.05254 -0.04998 -0.04704 -0.04456 -0.03700 -0.02190 -0.01351 0.07052 0.07286 0.07893 0.08048 0.08423 0.08979 0.09118 0.09716 0.09840 0.10271 0.10495 0.11273 0.12322 0.12476 0.12550 0.12938 0.13254 0.13460 0.13553 0.13724 0.13938 0.14478 0.14644 0.14878 0.15542 0.15837 0.16695 0.16958 0.17110 0.17436 0.17956 0.18379 0.19107 0.19209 0.19597 0.19872 0.20270 0.20761 0.21413 0.21945 0.22073 0.22505 0.22858 0.23036 0.23513 0.24449 0.24646 0.25014 0.26134 0.26489 0.27118 0.27642 0.27945 0.28010 0.28690 0.29103 0.29727 0.30047 0.30714 0.31139 0.31393 0.32015 0.32679 0.33040 0.33389 0.33422 0.34223 0.34243 0.34513 0.34782 0.34841 0.35406 0.35617 0.36080 0.36291 0.36791 0.36928 0.37808 0.38354 0.38824 0.38988 0.39337 0.39645 0.39872 0.40360 0.40473 0.40833 0.41092 0.41509 0.41592 0.42289 0.42492 0.43043 0.43731 0.44201 0.44785 0.45172 0.45296 0.46227 0.46858 0.48031 0.48327 0.48638 0.49472 0.50203 0.50450 0.51885 0.52757 0.53013 0.54879 0.55425 0.56392 0.56655 0.58262 0.58612 0.59013 0.60144 0.60244 0.61246 0.61426 0.61950 0.62876 0.63913 0.65128 0.65635 0.66829 0.68061 0.68378 0.69605 0.70149 0.70757 0.72179 0.72511 0.74719 0.75147 0.76650 0.79172 0.79393 0.82047 0.83125 0.84183 0.85782 0.86279 0.88088 0.88807 0.89694 0.90016 0.90907 0.91619 0.92331 0.92736 0.94356 0.95200 0.95547 0.96476 0.98055 0.98349 0.98387 0.99323 1.02189 1.02661 1.03334 1.04285 1.04863 1.06163 1.07050 1.08086 1.08896 1.10332 1.10381 1.11393 1.12416 1.13475 1.15123 1.16410 1.17150 1.18070 1.19857 1.20322 1.21856 1.24506 1.24623 1.26572 1.27728 1.29369 1.33008 1.35056 1.38016 1.40691 1.42312 1.44290 1.46724 1.48873 1.52320 1.53230 1.56875 1.60975 5.87689 5.90821 5.91250 8.80880 22.28884 22.32383 22.36621 22.50310 22.50998 22.52891 22.54676 22.55477 22.55523 22.56618 22.57312 22.58632 22.62057 22.63336 22.63973 22.64836 22.67402 22.67831 22.68677 22.69678 22.72913 22.73939 22.77061 22.78293 31.51788 31.55246 31.58734 217.71021 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 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.064122 -0.078505 -0.147445 -0.108779 -0.361126 -0.336689 -0.364814 -0.387370 -0.394841 -0.447760 -0.348194 0.461524 0.513934 0.246850 -0.376550 -0.416319 -0.454648 -0.391605 -0.322696 -0.222948 -0.228459 -0.227938 -0.229733 -0.180972 -0.112937 -0.247300 -0.347381 -0.220422 0.210622 0.191429 0.202297 0.188942 0.189631 0.210260 0.205096 0.222662 0.199400 0.218763 0.208689 0.271439 0.216559 0.243996 0.255953 0.232389 0.240675 0.214962 0.253502 0.252367 0.226587 0.225262 0.228331 0.229461 0.230956 0.227016 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 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C 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