Gaussian 09 GINC-KIMIK2025 CBGUSER 000101128 EM64L-G09RevD.01 24-Jul-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 384.2564999999997 0 1 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23200.inp" -scrdir="/scratch/" chk=000101128.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 000101128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 26 19 29 20 30 21 24 8 24 36 22 27 28 9 11 31 10 32 33 12 34 35 14 17 13 16 14 15 18 19 20 37 21 38 23 39 20 22 23 40 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.3662 1.4244 1.364 1.4254 1.3627 1.4261 1.2293 1.2282 1.4486 1.3821 1.0156 1.3682 1.4554 1.4555 1.5453 1.5296 1.0997 1.5344 1.0988 1.0984 1.5058 1.0974 1.0981 1.4701 1.3459 1.4106 1.4008 1.49 1.4032 1.347 1.3947 1.3948 1.0848 1.4826 1.0888 1.4407 1.0912 1.3933 1.4882 1.3403 1.0902 1.5052 1.0934 1.0935 1.0937 1.0935 1.0947 1.094 1.0956 1.0952 1.0953 1.0955 1.0959 1.095 1.0935 1.0957 1.0941 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 20 8 8 24 22 22 27 6 6 6 9 9 11 8 8 8 10 10 32 9 9 9 12 12 34 8 8 14 10 10 13 12 12 14 11 11 13 1 1 13 12 12 20 11 11 21 14 14 23 2 2 15 3 3 16 4 4 17 7 7 21 18 18 22 5 5 6 24 24 24 41 41 42 1 1 1 44 44 45 7 7 7 47 47 48 7 7 7 50 50 51 2 2 2 53 53 54 3 3 3 56 56 57 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 26 29 30 24 36 36 27 28 28 9 11 31 11 31 31 10 32 33 32 33 33 12 34 35 34 35 35 14 17 17 13 16 16 14 15 15 13 18 18 13 19 19 20 37 37 21 38 38 23 39 39 15 20 20 16 19 19 17 22 22 21 23 23 22 40 40 6 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 116.8905 116.9716 117.0156 123.0227 118.4549 118.4855 121.2973 121.3368 116.4135 111.9824 108.8595 105.02 117.3563 104.3015 108.4682 118.1912 108.4619 108.4832 108.3774 106.9451 105.701 113.7963 108.6855 109.8878 110.5007 108.8557 104.7256 118.0089 117.4404 124.3917 119.9653 120.535 119.492 119.5757 119.5958 120.8141 121.1428 124.5742 114.0837 120.8586 118.856 120.274 120.3866 116.4121 123.2 128.4968 119.2002 112.2431 128.8205 119.3352 111.7539 120.0496 119.8469 120.1027 119.3123 120.5418 120.1452 119.5359 120.9741 119.0697 114.6062 123.3238 122.0614 128.8853 112.9295 118.0057 126.0454 121.8432 112.1028 109.715 109.5441 110.1882 109.1802 108.7236 109.4693 108.1996 110.7599 110.8942 108.5225 108.4676 109.9188 112.5283 110.4177 110.0359 107.5267 107.7855 108.4095 110.5256 111.6307 110.64 107.1467 108.0926 108.6692 110.0565 112.2405 107.908 110.4013 107.974 108.1156 107.0577 111.6732 111.6503 106.7853 106.7871 112.4861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 15 15 15 29 29 19 19 19 30 30 20 20 20 24 24 24 36 36 36 8 8 36 36 27 27 28 28 22 22 22 28 28 28 22 22 22 27 27 27 6 6 6 11 11 11 31 31 31 6 6 9 9 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 8 8 17 17 8 8 14 14 10 10 16 16 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 1 1 13 13 12 12 37 37 11 11 38 38 14 14 39 39 2 2 15 15 4 4 17 17 7 7 21 21 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 21 22 22 22 22 24 24 24 24 24 24 15 15 26 26 26 19 19 29 29 29 20 20 30 30 30 8 8 8 8 8 8 24 24 24 24 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 13 19 44 45 46 15 20 53 54 55 16 19 56 57 58 9 11 31 9 11 31 5 25 5 25 21 23 21 23 47 48 49 47 48 49 50 51 52 50 51 52 10 32 33 10 32 33 10 32 33 14 17 14 17 14 17 12 34 35 12 34 35 12 34 35 13 16 13 16 13 16 13 18 13 18 21 38 21 38 14 15 14 15 20 37 20 37 11 18 11 18 1 19 1 19 23 39 23 39 2 20 2 20 3 19 3 19 4 22 4 22 22 40 22 40 3 16 3 16 7 23 7 23 18 40 18 40 41 42 43 41 42 43 -89.9978 88.7784 -178.8833 -60.0507 62.2725 120.3156 -59.9922 96.2651 -27.1168 -146.1405 -0.2889 -179.9944 -179.7221 -63.1713 63.7373 144.6377 -83.944 32.0481 -37.6086 93.8097 -150.1982 0.0004 178.945 -177.7527 1.1919 -118.9441 60.0026 49.4883 -131.565 -16.6063 -136.758 103.6094 174.4186 54.267 -65.3656 146.4361 27.2847 -93.8695 -44.5936 -163.745 75.1009 87.6254 -36.1585 -150.5152 -39.3403 -163.1242 82.5191 -159.3381 76.878 -37.4787 -75.8539 99.7671 52.6155 -131.7635 170.3921 -13.9869 -40.2765 -163.8629 82.0769 83.5494 -40.0369 -154.0972 -162.9146 73.499 -40.5612 68.4913 -110.4947 -168.9139 12.1 -54.4287 126.5852 19.6818 -154.8788 -155.608 29.8315 -178.4133 -1.4624 -3.099 173.8519 0.2694 -178.359 179.2661 0.6377 178.7995 -0.7918 -0.1914 -179.7827 -61.4255 113.67 117.1858 -67.7187 178.0764 -0.6825 -0.5347 -179.2936 -0.0678 176.168 -174.9693 1.2665 1.1833 -178.508 179.9669 0.2755 -179.9248 -0.2181 -0.3622 179.3445 143.0175 -44.3484 -34.1071 138.527 -31.928 153.1043 151.6049 -23.3628 0.1886 -179.5145 179.8806 0.1775 33.4081 -145.5535 -139.1168 41.9216 -173.7885 0.9615 5.0816 179.8315 -9.8512 109.9863 -129.5258 171.1533 -69.0092 51.4787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 308 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 142492 LenC2= 23475 LenP2D= 71017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.71D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00077 0.00134 0.00158 0.00289 0.00417 0.00476 0.00638 0.00973 0.01160 0.01295 0.01318 0.01354 0.01395 0.01495 0.01660 0.01716 0.01783 0.01841 0.01934 0.01962 0.02048 0.02064 0.02106 0.02121 0.02159 0.02178 0.02185 0.02200 0.02292 0.02370 0.02539 0.02722 0.02770 0.03066 0.03426 0.03662 0.04170 0.04577 0.04708 0.05586 0.05917 0.06269 0.06965 0.07109 0.07300 0.07565 0.07642 0.07761 0.07781 0.08310 0.08584 0.09367 0.10009 0.10184 0.10227 0.10719 0.10774 0.10834 0.12113 0.14951 0.15109 0.15519 0.15698 0.15780 0.15865 0.15932 0.15980 0.15993 0.16000 0.16002 0.16010 0.16017 0.16024 0.16033 0.16038 0.16055 0.16074 0.16148 0.16203 0.16250 0.16305 0.16352 0.16459 0.17158 0.20392 0.21113 0.22001 0.22218 0.22894 0.23409 0.23652 0.24000 0.24213 0.24623 0.24796 0.24814 0.24948 0.24998 0.25275 0.25537 0.25696 0.26043 0.27060 0.27710 0.28281 0.29320 0.30375 0.30706 0.31922 0.32185 0.32767 0.33294 0.33568 0.33646 0.33786 0.33850 0.33874 0.33905 0.33972 0.34049 0.34094 0.34166 0.34172 0.34203 0.34218 0.34258 0.34267 0.34308 0.34332 0.34346 0.34360 0.34390 0.34422 0.34476 0.34544 0.34742 0.34808 0.34948 0.35249 0.35370 0.35599 0.36059 0.37325 0.37607 0.38348 0.39219 0.40164 0.41059 0.41684 0.41899 0.43510 0.45088 0.45355 0.46896 0.47403 0.48354 0.48979 0.52191 0.52956 0.53987 0.54455 0.54716 0.55668 0.60734 0.86305 0.87610 0.90390 RFO step: Lambda=-4.63738602D-09. 1 2 3 0.00124772 0.00000106 0.00000000 0.00000098 0.00000067 0.00000067 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 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 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 2.66104 2.79837 2.66008 2.79720 2.65276 2.77086 2.44427 2.39980 2.79622 2.62147 1.92995 2.63103 2.78756 2.80337 2.95178 2.92090 2.08590 2.93643 2.09043 2.09217 2.86945 2.08925 2.09191 2.72941 2.64375 2.69755 2.67003 2.83931 2.70563 2.66093 2.68711 2.67072 2.06765 2.75718 2.07779 2.67646 2.07154 2.69267 2.84370 2.68107 2.06884 2.88687 2.08517 2.08639 2.08679 2.07962 2.08395 2.09312 2.08736 2.09842 2.08170 2.09695 2.07467 2.08734 2.08442 2.09079 2.07994 2.07827 2.09216 2.09137 2.02820 2.02303 2.04980 2.12684 2.06765 2.08867 2.09986 2.17007 1.98393 1.96549 1.95797 1.80462 1.96223 1.86684 1.89613 1.99942 1.87387 1.89244 1.92973 1.89305 1.87098 1.96708 1.90310 1.89185 1.92707 1.90384 1.86795 2.07648 1.99662 2.20984 2.07903 2.09955 2.10437 2.10508 2.05979 2.11792 2.09708 2.15552 2.03028 2.07085 2.09116 2.12031 2.11187 2.06904 2.10226 2.38695 2.00831 1.88413 2.32059 1.99233 1.96914 2.06404 2.13568 2.08202 2.17412 2.02133 2.08773 2.03691 2.09985 2.14631 2.07510 2.06542 2.13936 2.32381 1.94848 2.01032 2.14273 2.13040 2.01006 1.90395 1.90028 1.98213 1.87041 1.90233 1.90154 1.83473 1.92758 1.92069 1.93160 1.91269 1.93417 1.93767 1.96675 1.89008 1.89594 1.88696 1.88413 1.92045 1.91243 1.90749 1.92783 1.89690 1.89843 1.92864 1.92409 1.83456 1.92863 1.92653 1.91942 1.83359 1.94412 1.93916 1.91548 1.91528 1.91469 -2.03922 1.14649 -3.12788 -1.04386 1.09713 2.07109 -1.12880 1.10681 -1.03020 -3.09791 0.04730 -3.09741 3.10674 -1.10367 1.03677 1.90360 -2.14490 -0.10516 -1.24517 0.98951 3.02926 -0.02940 3.11049 3.11945 -0.02385 -2.93776 0.11876 0.47831 -2.74835 0.89360 -1.23764 2.96260 -2.49487 1.65708 -0.42587 1.67583 -0.44707 -2.52573 -1.20742 2.95287 0.87421 1.52537 -0.62486 -2.64100 -0.70708 -2.85731 1.40974 -2.78697 1.34598 -0.67015 -1.00225 2.11757 1.23416 -1.92921 -2.98632 0.13349 -0.78871 -2.93514 1.32032 1.33119 -0.81525 -2.84297 -2.90520 1.23155 -0.79617 1.24603 -1.87206 -2.90417 0.26093 -0.85613 2.30897 -0.02086 -3.13511 -3.13775 0.03119 -3.08936 -0.05568 0.02850 3.06218 0.03359 -3.13762 -3.13157 -0.01960 3.12129 -0.01666 0.00354 -3.13440 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-0.00002 0.00001 0.00009 0.00002 0.00007 0.00000 0.00122 0.00149 0.00095 0.00123 0.00034 0.00032 0.00015 0.00013 -0.00005 0.00002 -0.00008 -0.00002 -0.00143 -0.00159 -0.00172 -0.00187 0.00077 0.00079 0.00093 0.00095 0.00024 0.00020 0.00021 0.00029 0.00025 0.00026 2.66105 2.79834 2.66005 2.79716 2.65277 2.77085 2.44426 2.39982 2.79622 2.62145 1.92995 2.63105 2.78756 2.80336 2.95179 2.92091 2.08589 2.93643 2.09042 2.09217 2.86945 2.08924 2.09190 2.72939 2.64376 2.69755 2.67003 2.83931 2.70563 2.66093 2.68711 2.67072 2.06765 2.75719 2.07779 2.67644 2.07153 2.69266 2.84371 2.68107 2.06884 2.88685 2.08517 2.08639 2.08679 2.07962 2.08395 2.09312 2.08734 2.09843 2.08171 2.09697 2.07464 2.08735 2.08441 2.09080 2.07994 2.07827 2.09216 2.09138 2.02818 2.02313 2.04981 2.12685 2.06765 2.08867 2.09988 2.17020 1.98378 1.96549 1.95799 1.80461 1.96220 1.86687 1.89612 1.99940 1.87388 1.89244 1.92973 1.89306 1.87099 1.96704 1.90311 1.89186 1.92708 1.90385 1.86796 2.07646 1.99659 2.20990 2.07903 2.09955 2.10436 2.10508 2.05978 2.11793 2.09709 2.15551 2.03029 2.07086 2.09113 2.12033 2.11188 2.06904 2.10226 2.38704 2.00828 1.88409 2.32058 1.99233 1.96915 2.06398 2.13574 2.08201 2.17411 2.02134 2.08773 2.03689 2.09985 2.14634 2.07503 2.06534 2.13952 2.32386 1.94848 2.01027 2.14274 2.13036 2.01008 1.90394 1.90027 1.98215 1.87038 1.90234 1.90154 1.83475 1.92758 1.92069 1.93157 1.91269 1.93417 1.93765 1.96679 1.89004 1.89595 1.88699 1.88410 1.92036 1.91248 1.90753 1.92787 1.89688 1.89839 1.92866 1.92411 1.83455 1.92859 1.92656 1.91940 1.83360 1.94413 1.93916 1.91547 1.91528 1.91469 -2.03910 1.14659 -3.12787 -1.04386 1.09713 2.07157 -1.12835 1.10722 -1.02977 -3.09746 0.04714 -3.09751 3.10683 -1.10358 1.03686 1.90410 -2.14443 -0.10468 -1.24473 0.98993 3.02967 -0.02944 3.11040 3.11948 -0.02387 -2.93715 0.11954 0.47891 -2.74758 0.89255 -1.23871 2.96156 -2.49587 1.65605 -0.42686 1.67683 -0.44610 -2.52478 -1.20645 2.95381 0.87513 1.52547 -0.62476 -2.64090 -0.70698 -2.85721 1.40983 -2.78687 1.34609 -0.67005 -1.00206 2.11783 1.23434 -1.92896 -2.98613 0.13375 -0.78885 -2.93527 1.32017 1.33104 -0.81538 -2.84312 -2.90533 1.23144 -0.79630 1.24605 -1.87196 -2.90415 0.26102 -0.85610 2.30907 -0.02115 -3.13544 -3.13811 0.03078 -3.08951 -0.05555 0.02842 3.06238 0.03364 -3.13754 -3.13160 -0.01959 3.12120 -0.01672 0.00353 -3.13439 -0.90328 2.21291 2.26890 -0.89810 -3.07959 0.01713 0.03219 3.12891 0.06483 -3.13244 -3.05042 0.03549 -0.10039 3.09769 3.08658 0.00147 -3.12914 0.01561 0.00872 -3.12972 2.91406 -0.21147 -0.12506 3.03259 -0.06185 3.04074 3.13486 -0.04573 0.04387 -3.10061 3.12655 -0.01793 0.18720 -2.86569 -2.97101 0.25928 3.10340 0.00187 -0.12642 3.05523 -0.96840 1.06734 -3.09396 2.17493 -2.07251 0.04937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.008287 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064591e-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 R58 R59 R60 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 26 19 29 20 30 21 24 8 24 36 22 27 28 9 11 31 10 32 33 12 34 35 14 17 13 16 14 15 18 19 20 37 21 38 23 39 20 22 23 40 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.4082 1.4808 1.4077 1.4802 1.4038 1.4663 1.2935 1.2699 1.4797 1.3872 1.0213 1.3923 1.4751 1.4835 1.562 1.5457 1.1038 1.5539 1.1062 1.1071 1.5184 1.1056 1.107 1.4443 1.399 1.4275 1.4129 1.5025 1.4318 1.4081 1.422 1.4133 1.0942 1.459 1.0995 1.4163 1.0962 1.4249 1.5048 1.4188 1.0948 1.5277 1.1034 1.1041 1.1043 1.1005 1.1028 1.1076 1.1046 1.1104 1.1016 1.1097 1.0979 1.1046 1.103 1.1064 1.1007 1.0998 1.1071 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 19 20 8 8 24 22 22 27 6 6 6 9 9 11 8 8 8 10 10 32 9 9 9 12 12 34 8 8 14 10 10 13 12 12 14 11 11 13 1 1 13 12 12 20 11 11 21 14 14 23 2 2 15 3 3 16 4 4 17 7 7 21 18 18 22 5 5 6 24 24 24 41 41 42 1 1 1 44 44 45 7 7 7 47 47 48 7 7 7 50 50 51 2 2 2 53 53 54 3 3 3 56 56 57 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 26 29 30 24 36 36 27 28 28 9 11 31 11 31 31 10 32 33 32 33 33 12 34 35 34 35 35 14 17 17 13 16 16 14 15 15 13 18 18 13 19 19 20 37 37 21 38 38 23 39 39 15 20 20 16 19 19 17 22 22 21 23 23 22 40 40 6 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 116.2071 115.9112 117.4451 121.8588 118.4678 119.6722 120.3132 124.3358 113.6706 112.6146 112.1835 103.397 112.4276 106.9619 108.6403 114.5586 107.3649 108.429 110.5654 108.4637 107.1992 112.7053 109.0397 108.3952 110.4133 109.082 107.0257 118.9737 114.3981 126.6147 119.1194 120.2955 120.5713 120.612 118.0175 121.3481 120.1539 123.5022 116.3267 118.6509 119.8144 121.4849 121.0015 118.5474 120.4508 136.7624 115.0674 107.9527 132.9598 114.152 112.8234 118.2605 122.3654 119.291 124.5681 115.8135 119.6181 116.7066 120.3126 122.9747 118.8946 118.3397 122.5761 133.1447 111.6396 115.1831 122.7694 122.0627 115.1678 109.0882 108.8779 113.5675 107.1664 108.9953 108.9503 105.1224 110.4421 110.0474 110.6723 109.5891 110.8197 111.0202 112.6863 108.2935 108.6296 108.1146 107.9526 110.0335 109.574 109.2911 110.4567 108.6844 108.7718 110.5031 110.2421 105.1126 110.5021 110.3821 109.9744 105.057 111.3899 111.1057 109.7487 109.7376 109.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 15 15 15 29 29 19 19 19 30 30 20 20 20 24 24 24 36 36 36 8 8 36 36 27 27 28 28 22 22 22 28 28 28 22 22 22 27 27 27 6 6 6 11 11 11 31 31 31 6 6 9 9 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 8 8 17 17 8 8 14 14 10 10 16 16 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 1 1 13 13 12 12 37 37 11 11 38 38 14 14 39 39 2 2 15 15 4 4 17 17 7 7 21 21 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 21 22 22 22 22 24 24 24 24 24 15 15 26 26 26 19 19 29 29 29 20 20 30 30 30 8 8 8 8 8 8 24 24 24 24 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 13 19 44 45 46 15 20 53 54 55 16 19 56 57 58 9 11 31 9 11 31 5 25 5 25 21 23 21 23 47 48 49 47 48 49 50 51 52 50 51 52 10 32 33 10 32 33 10 32 33 14 17 14 17 14 17 12 34 35 12 34 35 12 34 35 13 16 13 16 13 16 13 18 13 18 21 38 21 38 14 15 14 15 20 37 20 37 11 18 11 18 1 19 1 19 23 39 23 39 2 20 2 20 3 19 3 19 4 22 4 22 22 40 22 40 3 16 3 16 7 23 7 23 18 40 18 40 41 42 43 41 42 -116.8389 65.689 -179.2146 -59.809 62.8607 118.6645 -64.6754 63.4154 -59.0263 -177.4974 2.7099 -177.4687 178.003 -63.2354 59.4023 109.068 -122.894 -6.0251 -71.3431 56.6949 173.5638 -1.6847 178.2177 178.7313 -1.3663 -168.3215 6.8045 27.405 -157.469 51.1992 -70.9114 169.7443 -142.9456 94.9438 -24.4005 96.018 -25.6152 -144.7137 -69.1798 169.187 50.0885 87.3972 -35.802 -151.3179 -40.5124 -163.7117 80.7724 -159.6817 77.119 -38.3969 -57.4246 121.3277 70.7123 -110.5354 -171.1038 7.6485 -45.1899 -168.1714 75.6485 76.2713 -46.7102 -162.8903 -166.4557 70.5628 -45.6173 71.3924 -107.2609 -166.3964 14.9504 -49.0528 132.294 -1.1953 -179.6288 -179.7796 1.7869 -177.0073 -3.1902 1.6327 175.4498 1.9248 -179.7724 -179.4258 -1.123 178.8366 -0.9545 0.2031 -179.588 -51.7619 126.7807 129.9924 -51.465 -176.446 0.9819 1.8437 179.2716 3.7312 -179.4702 -174.7575 2.0411 -5.7522 177.4823 176.8493 0.0838 -179.2917 0.8933 0.4955 -179.3196 166.8938 -12.2018 -7.2201 173.6843 -3.5634 174.203 179.6059 -2.6277 2.516 -177.6532 179.1429 -1.0263 10.8077 -164.1011 -170.1283 14.963 177.7676 0.0619 -7.2967 174.9976 -55.4989 61.1425 -177.2832 124.598 -118.7606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2564999999997 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2394335 0.1037316 0.0921129 -14.01486 -13.99768 -9.98973 -9.96723 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0.08828 0.36652 0.30007 0.25320 -0.01510 0.32330 -0.36354 -0.08176 0.06009 -0.10297 -0.20359 -0.08521 -0.10706 0.21859 -0.11687 0.07682 -0.25881 -0.26271 0.04991 0.19084 -0.11270 0.02217 -0.08356 -0.11314 -0.22970 -0.06156 -0.13112 0.02459 -0.14476 0.02173 -0.02406 0.17774 0.02725 0.37667 -0.00447 -0.00308 0.00396 -0.18220 -0.01436 0.02404 0.00472 -0.01217 -0.00310 -0.00937 0.02901 0.00591 0.03109 -0.01876 0.00408 -0.00180 -0.00342 -0.00132 0.02406 -0.02923 0.00685 0.00145 0.02530 -0.00152 0.00044 0.04173 0.00259 0.00902 0.01083 -0.02883 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 5.2956 -2.4126 -5.7121 8.1542 -156.5895 -177.8324 -172.0282 17.4143 2.8365 -7.2095 12.2272 -9.0157 -3.2115 17.4143 2.8365 -7.2095 72.1118 -80.2159 -0.0957 35.6844 -64.8866 -116.2408 36.8487 5.0590 -21.2574 18.3884 -9540.6109 -3811.1497 -2094.5336 124.7250 -74.3572 63.1466 -77.3051 -29.2261 -19.0590 -2221.3733 -2155.4080 -976.7489 -87.4319 103.8345 13.3224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2564999999997 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2188162 0.0988731 0.0833020 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= 338 338 338 339 339 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 142492 LenC2= 23075 LenP2D= 69432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.65D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 338 340 340 340 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1376.45491018742 -1376.61160748674 -0.156697299315 -1376.63558163006 -0.023974143320 -1374.47981411194 2.155767518118 -1376.70400147319 -2.224187361249 -1376.41284746495 0.291154008244 -1376.95798132000 -0.545133855056 -1376.97075912436 -0.012777804353 -1376.97210604737 -0.001346923014 -1376.97226074670 -0.000154699330 -1376.97230840972 -0.000047663016 -1376.97280234134 -0.000493931626 -1376.97282008247 -0.000017741126 -1376.97280951041 0.000010572057 -1376.97282099159 -0.000011481178 -1376.97282149799 -0.000000506406 -1376.97282150997 -0.000000011979 -1376.97282151147 -0.000000001497 -1376.97282151159 -0.000000000121 -1376.97282151162 -0.000000000030 -1376.97282151162 0.000000000003 -1376.97282151 21 1.372560713848e+03 -9.411549290249e+03 3.563570392955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 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. 2.08343131e+00 -9.49189243e-01 -2.24730013e+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 8 8 8 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 -0.012716880 -0.033227643 0.001698274 -0.008431430 0.007205454 0.031183377 0.023217803 -0.013818614 0.024527369 -0.042727751 0.014974306 0.045891161 -0.052442435 0.017986130 -0.003627262 0.009852457 0.005942607 0.002637576 -0.018039497 -0.021109241 -0.012324437 -0.005783044 0.004077970 -0.005595707 -0.001996714 -0.000510270 -0.004925674 0.000030028 -0.008463778 -0.001612127 0.028855617 -0.010906953 -0.015788108 0.001548658 -0.000071414 -0.000858240 -0.008232585 0.018205659 -0.006950357 0.016296034 0.024240763 0.000439440 0.000483059 0.010338106 -0.007198721 -0.016423813 0.006696512 -0.009598264 -0.029164678 -0.003755327 0.001603232 -0.029819652 -0.032333935 -0.000607257 0.010416252 -0.003701088 -0.001851350 -0.006562693 0.013643494 -0.026650605 0.039206013 0.000911915 -0.034640454 -0.010472952 0.035678547 0.007126816 0.036369784 -0.027069345 -0.009601937 0.042102157 -0.015038499 0.001400122 0.005527300 0.004647258 0.005608665 -0.002797306 0.010325731 0.015191406 -0.001264555 -0.003255932 -0.004874591 -0.000930864 0.004465707 0.009296850 0.015882874 -0.017444394 0.002706390 0.020782042 0.001531675 -0.005106314 -0.006707159 0.001066047 0.003559787 0.002407642 0.005857060 0.003496234 -0.004939376 0.002060589 -0.002752508 0.004893035 0.001918386 -0.003172727 -0.006552900 -0.003083215 0.000030740 0.004422336 -0.002422421 0.000226783 0.005126157 0.000494909 -0.002341998 0.000186409 0.006813165 0.002198146 0.007851426 0.000049672 -0.002223582 -0.004898750 -0.007523284 0.000365683 -0.001560082 0.001991553 0.003010790 0.004216543 -0.005399602 0.005071102 0.008379559 0.000973905 -0.000754828 -0.002479666 -0.004563325 0.001710839 0.007729525 0.003802555 0.003792067 -0.005216654 0.008335906 -0.002302403 0.005316812 0.000639396 0.000264344 -0.006263092 -0.005896717 -0.004362202 -0.006172844 0.000059284 0.009278209 -0.003798158 -0.006134687 -0.003653909 0.003955962 0.003075496 -0.001577755 -0.007000395 0.007604010 0.005576141 0.007039123 0.000918724 -0.004650988 -0.001175013 -0.002584573 -0.006685377 -0.002591409 -0.002804373 0.006226289 0.004097962 -0.002461927 0.004581275 -0.004742002 0.000309560 -0.007950574 -0.004288219 0.006738505 -0.004458850 0.052442435 0.013300472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.03580218642 -1377.03577998458 0.000022201839 -1377.03578255615 -0.000002571566 -1377.03631892292 -0.000536366773 -1377.03633011853 -0.000011195606 -1377.03630687828 0.000023240242 -1377.03633078771 -0.000023909423 -1377.03633219100 -0.000001403291 -1377.03633219853 -0.000000007531 -1377.03633219963 -0.000000001104 -1377.03633219980 -0.000000000166 -1377.03633219992 -0.000000000120 -1377.03633220 12 1.370377509359e+03 -9.249011759992e+03 3.483654403919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 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 -18.807380 -18.784428 -18.779658 -18.716196 -18.715777 -14.042944 -14.013292 -9.989102 -9.976436 -9.967891 -9.966978 -9.965226 -9.963417 -9.961831 -9.941254 -9.937233 -9.937157 -9.937048 -9.924780 -9.923692 -9.919289 -9.918229 -9.913597 -9.913252 -9.912073 -9.910261 -9.903778 -9.900335 -9.898085 -9.893625 -0.985520 -0.964094 -0.944904 -0.929885 -0.913393 -0.872547 -0.836691 -0.793668 -0.760397 -0.730980 -0.709930 -0.709688 -0.683061 -0.675842 -0.663621 -0.661781 -0.652034 -0.638382 -0.628651 -0.613971 -0.598541 -0.578038 -0.561627 -0.542644 -0.539845 -0.525245 -0.518520 -0.489707 -0.481657 -0.478612 -0.470549 -0.456662 -0.446990 -0.442300 -0.432900 -0.428066 -0.423560 -0.413503 -0.411235 -0.410919 -0.404034 -0.402026 -0.396820 -0.391878 -0.390285 -0.386712 -0.381654 -0.378028 -0.373669 -0.372474 -0.367112 -0.361566 -0.356735 -0.350595 -0.344903 -0.340769 -0.337442 -0.330946 -0.327446 -0.324158 -0.323497 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1.269824 1.278674 1.289752 1.311784 1.359312 1.378976 1.400802 1.458597 1.495786 1.522780 1.565808 1.685790 1.728143 1.749578 1.758723 1.820735 22.282849 22.415065 22.455675 22.503169 22.525565 22.534244 22.534782 22.557493 22.574330 22.584514 22.603343 22.613569 22.620859 22.624287 22.646077 22.662576 22.700886 22.706742 22.712429 22.738011 22.772495 22.797215 22.823138 31.507651 31.528225 41.543591 41.559720 41.562674 41.580788 41.594750 29.116339 29.117368 29.117114 29.117958 29.117478 22.047673 22.045169 15.959100 15.955063 15.954755 15.955754 15.954502 15.958221 15.956060 15.958546 15.957023 15.957480 15.958394 15.954216 15.953633 15.952285 15.953222 15.952749 15.956907 15.953408 15.953479 15.956172 15.957248 15.952630 15.955319 2.486957 2.487340 2.627822 2.439375 2.422737 1.991901 1.999282 1.608426 1.590524 1.536894 1.634460 1.636125 1.673143 1.646631 1.495437 1.471968 1.615319 1.597658 1.590477 1.622591 1.657048 1.618787 1.546611 1.612978 1.653095 1.590874 1.483891 1.448526 1.429756 1.598668 1.332056 1.528507 1.520929 1.431731 1.593629 1.180284 1.050354 1.400548 1.359261 1.319840 1.255130 1.307252 1.222500 1.334639 1.195630 1.282331 1.157228 1.221902 1.287996 1.283084 1.228325 1.053784 1.383662 1.263126 1.319007 1.332954 1.421017 1.378114 1.887251 1.559594 1.481673 1.615067 1.912629 1.596357 1.697881 1.611385 1.596134 1.470403 1.770333 1.427441 1.573676 2.253626 1.975870 1.585575 1.861144 1.936203 1.904296 2.318813 2.369219 1.668794 1.581903 1.766569 1.644184 1.728512 2.117774 2.030643 1.817960 1.758208 1.593660 1.706455 1.608630 1.282738 1.349008 1.397451 1.693084 1.355616 1.513977 1.422624 1.347172 1.215630 1.193482 1.371153 1.413851 1.274091 1.455482 1.218613 1.493861 1.186524 1.325366 1.393171 1.150153 1.218407 1.306245 1.222184 1.221021 1.172248 1.178391 1.181047 1.389810 1.315739 1.522629 1.433506 1.202223 1.802916 1.298399 1.464385 1.494405 1.506882 1.540135 1.623920 2.106603 1.481361 1.460676 1.848733 1.488938 1.411542 1.585825 1.878851 1.759615 1.640280 1.471866 1.498160 1.358409 1.495742 1.534747 1.701254 1.518445 1.929984 1.628818 1.680005 1.703403 1.872408 1.696938 1.870166 1.851729 1.825323 1.716011 1.642678 1.877912 1.568729 1.884972 1.926865 1.851517 1.787920 1.961822 2.027628 2.288684 2.180072 1.757385 1.808841 2.002269 2.142693 2.383953 2.391762 1.740159 2.315430 2.295952 1.992026 1.935446 1.922033 2.036713 2.018292 2.016571 1.791276 2.164910 1.937171 2.261459 2.101398 2.156608 2.185172 2.383668 2.027960 2.373960 2.191452 2.236228 2.474844 2.297918 2.073179 2.400365 2.108446 2.555324 2.244550 2.037066 2.712139 2.303005 2.119720 2.331943 2.298997 2.259575 2.382243 2.199933 2.303142 2.177245 2.269626 2.464404 2.177090 2.252775 2.551676 2.379661 2.491665 2.623733 2.441777 2.558636 2.400905 2.633269 2.537013 2.665941 2.651658 2.781214 2.682284 2.468482 2.778849 2.878002 2.705233 2.870706 2.828398 2.738852 2.801207 2.753645 2.801221 2.659093 2.816209 2.680810 2.836400 2.792884 2.694571 2.891463 2.872937 2.755749 2.588972 2.705794 2.760079 2.758728 2.672797 2.623553 2.740588 2.846722 2.804185 2.770909 2.838024 2.722182 2.673221 2.730147 2.749856 2.929991 2.678323 2.775500 2.846273 2.758179 2.847607 2.695757 2.769045 2.807046 2.904100 2.914908 2.943179 2.895554 2.762110 2.800002 2.908644 2.982831 3.159035 3.085368 3.327298 2.917967 2.989259 3.060141 3.433661 3.020148 3.843029 3.505990 5.009035 5.236331 5.444606 5.367432 5.449362 57.412789 57.406941 57.411787 57.390656 57.392218 57.393066 57.391772 57.417072 57.398151 57.405142 57.410035 57.398111 57.396739 57.406829 57.394666 57.399008 57.381937 57.402406 57.398621 57.400022 57.395843 57.390094 57.392734 80.073596 80.069234 105.842025 105.843075 105.844834 105.839948 105.843263 1.370377509359D+03 PT58602.200S 2017-07-25T01:46:25.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13214 0.85959 0.92903 0.89314 1.29103 1.16296 1.03663 0.39798 0.37174 0.17356 1.13215 0.85957 0.93113 0.88915 1.22027 1.11532 1.15081 0.32412 0.27702 0.35443 1.13219 0.85947 0.93677 0.88605 1.03022 1.27752 1.16955 0.20124 0.43155 0.31462 1.13246 0.85919 0.97230 0.85576 1.10340 1.26623 1.02519 0.31530 0.40192 0.25669 1.13245 0.85924 0.97060 0.84414 1.09239 1.08611 1.22839 0.24175 0.36188 0.41555 1.15915 0.83111 0.82494 0.70014 0.99535 1.10449 1.02683 0.16265 0.35759 0.19039 1.15896 0.83132 0.79800 0.70521 0.94694 0.99061 1.19779 0.05270 0.11653 0.39738 1.17427 0.81395 0.72404 0.69321 0.87896 0.92078 0.82786 0.14026 0.14182 0.05195 1.17426 0.81414 0.72443 0.63372 0.90622 0.88595 0.88196 0.18958 0.13204 0.14265 1.17419 0.81410 0.71929 0.68932 0.92585 0.88655 0.89253 0.25134 0.13656 0.17136 1.17439 0.81365 0.75790 0.39181 0.92380 0.88840 0.77830 -0.16157 -0.30510 0.16345 1.17433 0.81369 0.74749 0.42921 0.92176 0.80820 0.87767 -0.19818 0.12139 -0.15843 1.17424 0.81363 0.74304 0.46772 0.90760 0.83694 0.89916 -0.06791 0.23109 -0.04526 1.17427 0.81364 0.74841 0.46761 0.90494 0.92612 0.80003 -0.09740 -0.17827 0.21120 1.17431 0.81371 0.76220 0.32113 0.90223 0.83810 0.84465 0.03595 0.18271 0.05558 1.17423 0.81387 0.74005 0.57430 0.93051 0.84167 0.90236 0.20806 0.30368 0.25250 1.17436 0.81379 0.75350 0.60096 0.91329 0.94294 0.77437 0.11640 0.25215 0.23519 1.17435 0.81383 0.75355 0.54849 0.92512 0.94978 0.75843 0.06562 0.11888 0.21302 1.17424 0.81381 0.75953 0.31647 0.92488 0.86680 0.81687 0.04181 0.18922 0.05970 1.17430 0.81376 0.77168 0.27955 0.77468 0.86713 0.95157 -0.04189 0.16249 -0.02110 1.17450 0.81364 0.78660 0.38050 0.81975 0.89868 0.80140 0.13248 0.12006 0.11165 1.17436 0.81384 0.76727 0.30726 0.87600 0.89810 0.82411 -0.10037 -0.01240 0.07207 1.17432 0.81392 0.75005 0.53218 0.92630 0.92116 0.80126 0.08821 0.19094 0.21012 1.17449 0.81419 0.79449 0.19789 0.88655 0.77653 0.84809 0.05065 0.13243 0.12354 1.17415 0.81425 0.72702 0.71010 0.90613 0.93933 0.91551 0.18952 0.23486 0.19640 1.17429 0.81428 0.74735 0.67957 0.97283 0.87199 0.81806 0.18508 0.15955 0.11642 1.17424 0.81433 0.73452 0.69728 0.94698 0.82395 0.92724 0.21459 0.12113 0.19508 1.17423 0.81436 0.73439 0.69186 0.86763 0.89612 0.93907 0.15309 0.16820 0.20529 1.17430 0.81433 0.74972 0.66721 0.89728 0.79392 0.96987 0.15147 0.10593 0.20349 1.17427 0.81428 0.74871 0.68098 0.91551 0.93656 0.81564 0.20059 0.16533 0.10962 0.51664 0.20278 0.51571 0.25537 0.51787 0.24982 0.51996 0.24948 0.51535 0.24191 0.49683 0.17021 0.51997 0.21456 0.51175 0.20103 0.51904 0.24021 0.51820 0.25532 0.50832 0.22939 0.51043 0.24806 0.51193 0.26382 0.51670 0.24560 0.51769 0.25562 0.51883 0.24883 0.51513 0.24423 0.51869 0.26723 0.51656 0.24516 0.51632 0.26533 0.51519 0.25397 0.51465 0.23489 0.51701 0.23982 0.51734 0.27335 0.51824 0.24681 0.51626 0.22993 0.51659 0.25757 0.51680 0.25827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O 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 -0.247797 -0.253980 -0.239191 -0.188455 -0.232505 -0.352626 -0.195443 -0.367091 -0.484962 -0.661086 0.574958 0.462874 0.039757 0.229442 0.069453 -0.741221 -0.576956 -0.321066 0.036666 0.267829 -0.039258 0.379778 -0.408459 0.201165 -0.807258 -0.539432 -0.649333 -0.644217 -0.527511 -0.561494 0.280580 0.228929 0.232308 0.230552 0.242742 0.332956 0.265471 0.287224 0.240754 0.226481 0.262293 0.241508 0.224247 0.237702 0.226682 0.232334 0.240645 0.214076 0.238286 0.218342 0.230845 0.250465 0.243169 0.209303 0.234952 0.253812 0.225841 0.224921 0.00000 -14.04294 -14.01329 -9.98910 -9.97644 -9.96789 -9.96698 -9.96523 -9.96342 -9.96183 -9.94125 -9.93723 -9.93716 -9.93705 -9.92478 -9.92369 -9.91929 -9.91823 -9.91360 -9.91325 -9.91207 -9.91026 -9.90378 -9.90033 -9.89808 -9.89362 -0.98552 -0.96409 -0.94490 -0.92989 -0.91339 -0.87255 -0.83669 -0.79367 -0.76040 -0.73098 -0.70993 -0.70969 -0.68306 -0.67584 -0.66362 -0.66178 -0.65203 -0.63838 -0.62865 -0.61397 -0.59854 -0.57804 -0.56163 -0.54264 -0.53984 -0.52524 -0.51852 -0.48971 -0.48166 -0.47861 -0.47055 -0.45666 -0.44699 -0.44230 -0.43290 -0.42807 -0.42356 -0.41350 -0.41124 -0.41092 -0.40403 -0.40203 -0.39682 -0.39188 -0.39029 -0.38671 -0.38165 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5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13231 0.85942 0.93945 0.91527 1.26472 1.21216 0.95473 0.42590 0.42728 0.15785 1.13231 0.85943 0.93881 0.91416 1.23091 1.08121 1.11939 0.36080 0.28327 0.37274 1.13232 0.85936 0.94334 0.90577 0.99762 1.26184 1.17161 0.21403 0.44032 0.34336 1.13252 0.85919 0.96790 0.88648 1.11551 1.24012 1.01289 0.29578 0.39677 0.39323 1.13252 0.85922 0.97177 0.85926 1.08351 1.10119 1.19451 0.34022 0.31386 0.42219 1.15920 0.83109 0.82723 0.71040 1.05590 1.00365 1.04232 0.30332 0.17097 0.27923 1.15918 0.83112 0.81743 0.71886 0.96745 0.95868 1.13699 0.09062 0.08408 0.38083 1.17431 0.81392 0.71984 0.74054 0.86027 0.93232 0.81153 0.13612 0.13170 0.04123 1.17433 0.81414 0.72799 0.62327 0.90516 0.87219 0.86943 0.18348 0.12683 0.11316 1.17423 0.81412 0.71847 0.71066 0.92184 0.87612 0.88599 0.24922 0.13599 0.16985 1.17444 0.81371 0.75615 0.43119 0.92219 0.89367 0.74786 -0.18062 -0.28801 0.19399 1.17438 0.81372 0.74996 0.42964 0.91044 0.80449 0.86815 -0.18963 0.11738 -0.18345 1.17428 0.81369 0.73684 0.53616 0.90003 0.83570 0.88616 -0.04023 0.25385 -0.03955 1.17430 0.81375 0.74578 0.45983 0.88912 0.91144 0.80988 -0.09987 -0.26297 0.21035 1.17441 0.81374 0.75821 0.39883 0.89023 0.82249 0.82520 0.05351 0.15332 0.03664 1.17427 0.81395 0.73926 0.58288 0.91792 0.84152 0.89344 0.18038 0.27423 0.24741 1.17439 0.81382 0.74961 0.61038 0.91129 0.93433 0.76415 0.14948 0.22703 0.26626 1.17441 0.81381 0.75586 0.56162 0.92771 0.93876 0.73491 0.12571 0.11652 0.22214 1.17433 0.81386 0.75336 0.38468 0.89875 0.85294 0.81024 0.04779 0.19727 0.04920 1.17441 0.81383 0.76913 0.33610 0.75674 0.85478 0.93181 -0.03946 0.15936 -0.01107 1.17454 0.81377 0.78018 0.36970 0.88122 0.88067 0.73804 0.09625 0.03884 0.18441 1.17447 0.81385 0.76527 0.41085 0.85646 0.91295 0.76941 -0.12221 -0.11633 0.19666 1.17430 0.81396 0.74397 0.55366 0.91106 0.92567 0.80065 0.05051 0.10439 0.28878 1.17459 0.81423 0.79558 0.22728 0.81667 0.82407 0.82813 0.10691 0.07065 0.11234 1.17420 0.81432 0.72659 0.71198 0.90110 0.93437 0.89913 0.19576 0.22627 0.19621 1.17438 0.81427 0.74831 0.69446 0.98660 0.92600 0.71104 0.19959 0.18609 0.08245 1.17425 0.81433 0.73385 0.71172 0.96297 0.78232 0.94336 0.23968 0.08673 0.20983 1.17425 0.81434 0.73345 0.72056 0.79269 0.99054 0.90496 0.11245 0.23263 0.17708 1.17438 0.81430 0.74808 0.69118 0.89865 0.75355 0.97149 0.16163 0.09553 0.20946 1.17435 0.81430 0.74863 0.68904 0.88690 0.92360 0.82355 0.18213 0.17029 0.12137 0.51015 0.21012 0.51203 0.25710 0.51377 0.26120 0.51578 0.26034 0.51110 0.25098 0.49183 0.17245 0.51535 0.23007 0.51001 0.25280 0.51611 0.25538 0.51978 0.25854 0.50459 0.24540 0.50412 0.24386 0.51073 0.27546 0.51416 0.25536 0.50780 0.22756 0.51289 0.27299 0.51046 0.24086 0.50889 0.25789 0.51250 0.25283 0.51027 0.27471 0.49673 0.18022 0.51297 0.26955 0.50963 0.23686 0.51251 0.26861 0.51430 0.25650 0.51271 0.24050 0.51181 0.26538 0.51148 0.26066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O 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 -0.289104 -0.293023 -0.269572 -0.300382 -0.278262 -0.383312 -0.145245 -0.361781 -0.409976 -0.656488 0.535423 0.504933 -0.056942 0.348376 0.073413 -0.665264 -0.600737 -0.371450 0.017578 0.254372 0.042377 0.338619 -0.366953 0.229567 -0.779936 -0.523197 -0.659052 -0.652950 -0.518245 -0.534162 0.279726 0.230873 0.225031 0.223885 0.237923 0.335727 0.254580 0.237193 0.228508 0.221682 0.250010 0.252016 0.213810 0.230481 0.264643 0.214118 0.248676 0.233217 0.234671 0.215015 0.323053 0.217480 0.253505 0.218885 0.229198 0.246797 0.222816 0.227855 0.00000 1.96356804e+00 -2.82668471e+00 -9.56691158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9909 -7.1847 -2.4317 9.0798 -153.4829 -190.1554 -164.6055 27.3860 -4.0469 -5.2684 15.9317 -20.7408 4.8091 27.3860 -4.0469 -5.2684 111.3235 -227.8772 51.6905 27.6661 -155.2279 -68.3399 33.1846 -1.3784 5.8649 -0.3737 -10193.5093 -4979.6747 -1941.6530 498.9850 -469.3639 26.1469 -2.6845 -272.0310 84.7759 -2356.9462 -2158.4540 -1022.8293 -7.4109 9.4468 -47.8991 0 -1377.0363322 7.854E-9 4.794E-6 11.844842,-15.4202943,3.5754523,20.3608503,-3.0087626,-3.9169234 C01 [X(C23H28N2O5)] 1.963568 -2.8266847 -0.9566912 @ 0.000002147 0.000002098 0.000008142 0.000002236 -0.000012860 -0.000008265 0.000004596 0.000008095 -0.000001061 0.000002986 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0.000002843 -0.000000044 -0.000000365 -0.000000004 -0.000001455 0.000000681 0.000001319 -0.000000784 0.000001118 0.000000945 -0.000000305 0.000001401 0.000000750 0.000001004 0.000001188 0.000000541 0.000000840 0.000000385 -0.000002156 -0.000000068 0.000001515 0.000000744 0.000001251 -0.000002196 0.000001942 0.000001728 0.000000873 -0.000000465 0.000001257 -0.000000037 -0.000000789 -0.000003397 0.000000910 0.000001857 -0.000001977 -0.000000028 0.000001508 -0.000001622 0.000001009 0.000001750 0.000000224 -0.000000071 0.000000561 -0.000000021 0.000000477 0.000000822 -0.000000034 -0.000000068 0.000000773 0.000001876 -0.000003274 -0.000003639 0.000001495 -0.000002413 -0.000000689 0.000002495 -0.000002854 -0.000002835 0.000001324 -0.000002175 -0.000001974 0.000001299 -0.000001914 -0.000003095 0.000000910 -0.000002241 -0.000003024 0.000001486 0.000000648 -0.000000273 0.000003158 -0.000000163 -0.000001772 -0.000000233 0.000000777 0.000000153 0.000000483 0.000003537 0.000000549 0.000001024 0.000003563 0.000000994 0.000000514 0.000003135 0.000001472 384.2564999999997 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000101128 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2564999999997 0 1 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25642.inp" -scrdir="/scratch/" chk=000101128-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 000101128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000064 0.134686 0.022582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3017.9434955304 356 832 356 110 110 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 C23H28N2O5 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 0 384.2564999999997 AuxInfo=1/0/N:25,27,28,30,29,26,10,18,9,23,16,17,24,12,14,11,8,22,21,20,13,19,15,6,7,5,4,3,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:58OOOO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s7s21;s18s22;s5s6;s24;s1;s7;s7;s2;s3;s8;s9;s9;s10;s10;s6;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2188162 0.0988731 0.0833020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 142492 LenC2= 23075 LenP2D= 69432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.65D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 340 340 340 340 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1376.52689677285 -1375.93216068648 0.594736086369 -1376.34268082774 -0.410520141262 -1374.72719086575 1.615489961994 -1376.95788277744 -2.230691911692 -1376.89400325091 0.063879526524 -1376.97263449788 -0.078631246966 -1377.03296217455 -0.060327676667 -1377.03526341998 -0.002301245429 -1377.03597597739 -0.000712557410 -1377.03607593819 -0.000099960805 -1377.03608255480 -0.000006616604 -1377.03608469838 -0.000002143586 -1377.03623095758 -0.000146259195 -1377.03624739005 -0.000016432470 -1377.03624666105 0.000000729000 -1377.03624747063 -0.000000809581 -1377.03624750464 -0.000000034008 -1377.03624750922 -0.000000004583 -1377.03624750961 -0.000000000394 -1377.03624750965 -0.000000000040 -1377.03624750969 -0.000000000042 -1377.03624751 22 1.370378085701e+03 -9.249013030610e+03 3.483655201869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 939524096 MDV= 939264091 LenX= 939264091 LenY= 939136914 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= 939523156 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= 700000000 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= 2.71D-14 1.00D-09 XBig12= 1.76D+03 3.07D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 9.35D+02 6.88D+00. 174 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 1.73D+00 7.94D-02. 174 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 6.62D-04 1.43D-03. 118 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 6.35D-08 1.75D-05. 7 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 5.38D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 6.14D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 824 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.290 9.803 285.155 -8.282 -15.761 221.320 975.002 -24.816 567.135 -43.738 -43.778 388.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16042.900S 2017-07-25T02:53:51.000+02:00 -18.80739 -18.78443 -18.77965 -18.71619 -18.71576 -14.04295 -14.01327 -9.98909 -9.97642 -9.96788 -9.96696 -9.96522 -9.96342 -9.96183 -9.94125 -9.93724 -9.93714 -9.93706 -9.92476 -9.92369 -9.91929 -9.91821 -9.91359 -9.91326 -9.91206 -9.91025 -9.90377 -9.90032 -9.89807 -9.89362 -0.98552 -0.96409 -0.94490 -0.92988 -0.91338 -0.87255 -0.83668 -0.79367 -0.76039 -0.73098 -0.70993 -0.70969 -0.68306 -0.67584 -0.66362 -0.66178 -0.65203 -0.63838 -0.62865 -0.61397 -0.59854 -0.57803 -0.56163 -0.54264 -0.53984 -0.52524 -0.51851 -0.48970 -0.48166 -0.47861 -0.47055 -0.45666 -0.44699 -0.44230 -0.43290 -0.42806 -0.42356 -0.41350 -0.41123 -0.41092 -0.40403 -0.40202 -0.39681 -0.39188 -0.39028 -0.38671 -0.38165 -0.37803 -0.37366 -0.37247 -0.36711 -0.36157 -0.35673 -0.35059 -0.34490 -0.34076 -0.33744 -0.33094 -0.32744 -0.32416 -0.32349 -0.31224 -0.30845 -0.30597 -0.30128 -0.29882 -0.29012 -0.28732 -0.28262 -0.27040 -0.26100 -0.23646 -0.23413 -0.21650 -0.20935 -0.20340 -0.19580 -0.18852 -0.17774 -0.16668 -0.08240 -0.07262 -0.04231 -0.03244 -0.00699 0.01170 0.04111 0.05389 0.06286 0.06494 0.06722 0.07622 0.07802 0.08203 0.08554 0.09136 0.09565 0.10425 0.10817 0.10990 0.11645 0.12127 0.12329 0.12659 0.13127 0.13227 0.13792 0.14732 0.15053 0.15174 0.15341 0.15540 0.15866 0.16364 0.16661 0.16786 0.16978 0.17193 0.17626 0.17764 0.18019 0.18599 0.19004 0.19089 0.19565 0.19650 0.20439 0.20543 0.20772 0.20876 0.21366 0.21492 0.22259 0.22432 0.22891 0.23929 0.24028 0.24250 0.24879 0.25066 0.25735 0.26413 0.26827 0.26909 0.27317 0.27934 0.28327 0.28608 0.28815 0.29415 0.30028 0.30566 0.30991 0.31175 0.31453 0.31664 0.31895 0.32124 0.32465 0.32912 0.33380 0.33717 0.34033 0.34807 0.35255 0.36072 0.36690 0.37591 0.38200 0.38658 0.38845 0.39322 0.39767 0.39880 0.40426 0.41166 0.41452 0.42091 0.42865 0.43449 0.44012 0.44610 0.44899 0.45378 0.46704 0.47137 0.47344 0.47637 0.48291 0.48734 0.49358 0.50231 0.51197 0.51756 0.52343 0.53301 0.54179 0.55440 0.56271 0.57104 0.57717 0.58612 0.59244 0.59842 0.60312 0.61012 0.61984 0.63017 0.64154 0.64837 0.65829 0.67019 0.67567 0.67963 0.69990 0.71902 0.72584 0.74369 0.75433 0.76597 0.77515 0.78124 0.79078 0.79984 0.80790 0.81470 0.83009 0.83386 0.84930 0.85455 0.86391 0.87232 0.88309 0.89540 0.90461 0.91050 0.91530 0.92016 0.92341 0.93519 0.94113 0.95749 0.96849 0.96997 0.99091 0.99545 1.00544 1.01611 1.02897 1.03504 1.04344 1.04837 1.05495 1.05585 1.06353 1.06887 1.08115 1.08568 1.09176 1.09846 1.10097 1.10651 1.11317 1.12170 1.12465 1.13246 1.14176 1.14708 1.16517 1.16826 1.17587 1.18491 1.19433 1.19758 1.20484 1.21883 1.23117 1.24257 1.25218 1.25848 1.26987 1.27868 1.28980 1.31182 1.35934 1.37895 1.40081 1.45863 1.49581 1.52280 1.56582 1.68580 1.72816 1.74959 1.75873 1.82076 22.28286 22.41508 22.45568 22.50317 22.52557 22.53424 22.53477 22.55750 22.57433 22.58452 22.60335 22.61357 22.62086 22.62429 22.64608 22.66259 22.70090 22.70675 22.71244 22.73802 22.77250 22.79722 22.82314 31.50767 31.52822 41.54359 41.55972 41.56268 41.58079 41.59477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O 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 -0.289265 -0.293006 -0.269641 -0.300470 -0.278303 -0.383372 -0.145242 -0.361619 -0.410017 -0.656200 0.535774 0.504988 -0.058057 0.348303 0.074208 -0.665376 -0.600846 -0.371332 0.017518 0.254650 0.042638 0.338478 -0.367035 0.229730 -0.779826 -0.523298 -0.659124 -0.652979 -0.518235 -0.534183 0.279680 0.230863 0.225018 0.223838 0.237835 0.335584 0.254603 0.237253 0.228451 0.221728 0.249965 0.251966 0.213784 0.230534 0.264696 0.214066 0.248683 0.233246 0.234689 0.215041 0.323045 0.217487 0.253496 0.218880 0.229211 0.246801 0.222826 0.227870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O 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 -0.289265 -0.293006 -0.269641 -0.300470 -0.278303 -0.047788 -0.145242 -0.081940 0.045864 -0.194527 0.535774 0.504988 -0.058057 0.348303 0.074208 -0.410773 -0.363593 -0.142881 0.017518 0.254650 0.042638 0.338478 -0.145307 0.229730 -0.064110 0.185998 0.057494 0.102594 0.183352 0.163314 0.00000 1.82261974e+00 -2.75930747e+00 -1.35059379e+00 4.79290193e+02 9.80327808e+00 2.85155203e+02 -8.28189749e+00 -1.57606771e+01 2.21319570e+02 -8.6726 -5.4289 -0.0007 -0.0006 0.0007 2.3964 5.9368 16.4395 25.6421 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 5.9004 16.2242 25.6138 31.9658 46.7993 53.5128 62.6716 69.7614 72.9527 80.2900 84.3931 97.4973 109.0568 130.5988 139.1911 142.6966 154.1343 157.6332 163.8334 184.8034 187.9964 208.0492 214.5693 227.6252 229.3486 248.9433 256.9729 262.0338 278.3501 293.0758 301.8759 325.9960 344.8049 363.7320 372.8233 380.4216 395.1625 399.5155 418.5961 431.4651 448.8027 465.6822 478.3832 501.1228 504.9060 537.5508 545.9721 570.5252 578.2330 590.2001 614.9518 620.1054 626.8766 649.2529 671.4103 688.4253 721.2491 734.5087 747.5457 776.8962 779.7821 792.1059 833.7107 834.7736 850.9087 868.7420 881.0865 904.1581 916.5539 924.5569 952.5264 958.3106 963.7903 970.3483 1006.8811 1009.9940 1040.3184 1051.0593 1058.5018 1063.4332 1082.0286 1086.9494 1100.7424 1104.6334 1109.7903 1111.8843 1112.3883 1126.2702 1134.1565 1152.4068 1154.6617 1157.4231 1173.5028 1177.3994 1215.8023 1220.7405 1226.2847 1244.8909 1264.2801 1279.3532 1304.6912 1309.6946 1329.9064 1338.0717 1346.4623 1349.4406 1362.1613 1366.6085 1381.9310 1384.2367 1389.8640 1418.5240 1422.6810 1427.5461 1439.4448 1441.2371 1449.6639 1450.2488 1453.2932 1455.9207 1458.6833 1462.6666 1464.4022 1467.4749 1467.6234 1471.6124 1475.0653 1477.3602 1479.6263 1480.6513 1482.3316 1492.4752 1498.7711 1507.7073 1525.6141 1553.5513 1568.9903 1590.0897 1605.2933 1616.3210 2946.6210 2955.3412 2964.7644 2969.7467 2978.4969 2984.4919 2992.1015 2992.4045 3038.0539 3042.9101 3043.5030 3048.0716 3055.2864 3058.3819 3077.9212 3082.5230 3093.3002 3098.4167 3100.3667 3103.9196 3117.3425 3123.6452 3123.9294 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