Gaussian 09 GINC-KIMIK2025 CBGUSER 000040643 EM64L-G09RevD.01 9-May-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 334.21769999999975 0 1 AuxInfo=1/0/N:13,14,23,24,17,25,26,15,11,20,21,18,7,19,12,8,22,10,9,16,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:57OOOO1O1NCC3C3C3C3C3CCC3C3CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s10;s7;s7;s11s12;s2s4s10;s12;s1;s2;s6;s3s20;s3s5s18;s19;s19;s6;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5971.inp" -scrdir="/scratch/" chk=000040643.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 000040643 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 9 18 16 19 21 22 16 22 20 25 26 8 13 14 27 9 11 10 12 16 15 28 15 17 29 30 31 32 33 34 35 36 37 38 22 39 40 23 24 41 21 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.3741 1.4137 1.3664 1.4317 1.4214 1.3697 1.2356 1.2235 1.4625 1.4625 1.4624 1.4934 1.5397 1.5398 1.0958 1.3948 1.3948 1.395 1.3949 1.459 1.3949 1.0865 1.3949 1.4943 1.0953 1.0956 1.0957 1.0953 1.0954 1.0955 1.0868 1.0947 1.0951 1.0957 1.5059 1.0947 1.0954 1.5211 1.5212 1.0972 1.5204 1.0983 1.0989 1.0952 1.0971 1.0952 1.0942 1.0956 1.095 1.0942 1.0954 1.0958 1.0962 1.0957 1.0943 1.0963 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 21 20 20 25 8 8 8 13 13 14 7 7 9 1 1 8 9 9 12 8 8 15 10 10 15 7 7 7 29 29 30 7 7 7 32 32 33 11 11 12 2 2 4 12 12 12 36 36 37 1 1 1 22 22 39 2 2 2 23 23 24 6 6 6 21 21 42 3 3 3 20 20 44 3 3 5 19 19 19 46 46 47 19 19 19 49 49 50 6 6 6 52 52 53 6 6 6 55 55 56 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 19 22 25 26 26 13 14 27 14 27 27 9 11 11 8 10 10 12 16 16 15 28 28 15 17 17 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 4 10 10 36 37 38 37 38 38 22 39 40 39 40 40 23 24 41 24 41 41 21 42 43 42 43 43 20 44 45 44 45 45 5 18 18 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.0915 116.6812 115.8577 110.451 110.462 110.4626 112.4083 112.4127 110.5049 109.8961 105.1832 105.9984 120.8248 119.1733 120.0019 119.7745 120.2264 119.9991 119.9962 119.8317 120.1721 120.0054 121.3616 118.633 120.0052 121.2178 118.7771 112.048 110.518 110.7852 107.6239 107.8476 107.854 112.0182 110.4873 110.8797 107.6159 107.8267 107.8469 119.9922 119.0554 120.9524 124.3504 111.3951 124.2544 110.431 110.9485 111.6211 109.4855 107.5263 106.6935 108.8436 110.5973 110.0782 108.571 108.37 110.3227 109.2215 109.2139 110.3074 111.8776 107.0477 109.1541 110.6811 112.4186 110.425 110.9697 106.8027 105.2652 108.753 108.3891 109.2677 111.3003 110.1728 108.9171 125.6889 109.3413 124.9698 110.3333 111.4269 110.8769 108.6644 106.6638 108.7277 110.9193 111.2748 110.8015 108.424 106.6855 108.5808 110.6793 112.142 110.5883 108.4319 106.4487 108.3467 111.7833 110.2527 112.2934 105.881 108.4388 107.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 19 19 16 16 16 22 22 22 21 21 25 25 25 26 26 26 20 20 20 26 26 26 20 20 20 25 25 25 13 13 14 14 27 27 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 7 7 11 11 7 7 9 9 1 1 8 8 9 9 16 16 9 9 12 12 8 8 28 28 10 10 17 17 10 10 10 15 15 15 1 1 39 39 40 40 2 2 2 24 24 24 41 41 41 2 2 2 23 23 23 41 41 41 6 6 6 42 42 42 43 43 43 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 18 18 18 16 16 19 19 19 21 21 21 22 22 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 8 10 22 39 40 4 10 23 24 41 20 44 45 5 18 21 42 43 21 42 43 52 53 54 52 53 54 55 56 57 55 56 57 9 11 9 11 9 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 10 1 10 15 28 15 28 12 16 12 16 15 17 15 17 2 4 2 4 12 35 12 35 11 35 11 35 36 37 38 36 37 38 3 5 3 5 3 5 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 3 44 45 3 44 45 3 44 45 -90.0325 90.0005 -179.3379 61.4689 -60.699 0.005 -179.9441 -148.6862 88.6702 -31.2942 -179.9964 58.8634 -59.6999 0.0002 -179.9697 -158.2303 77.0521 -40.177 79.264 -45.4536 -162.6827 61.0566 -60.1718 178.7728 -176.438 62.3336 -58.7218 -62.6282 179.8843 59.511 174.8729 57.3854 -62.9879 -117.6853 62.3113 117.6864 -62.317 -0.5129 179.4837 -65.1781 174.7987 55.3135 60.825 -59.1982 -178.6834 174.5235 54.5004 -64.9848 65.4448 -174.5829 -55.0656 -60.5559 59.4165 178.9338 -173.7297 -53.7573 65.76 0.0191 179.9862 -179.9775 -0.0104 -179.997 0.031 -0.0003 -179.9724 179.9827 -0.0243 0.0158 -179.9912 -0.0104 179.9728 179.9966 -0.0202 59.9545 -119.9947 -120.0525 59.9983 0.0057 -179.9023 179.9785 0.0706 -0.0003 179.9059 -179.9839 -0.0777 -70.6953 50.8898 169.7451 109.288 -129.1269 -10.2715 178.903 -1.0671 -60.6461 119.3838 59.197 -120.7731 58.7218 179.5228 -59.224 179.7576 -59.4415 61.8118 -60.7076 60.0934 -178.6533 -59.428 179.7793 58.868 179.5318 58.7392 -62.1722 61.2437 -59.549 179.5397 179.2672 -61.3953 59.5322 -55.196 64.1416 -174.931 59.0257 178.3633 -60.7093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 19288 LenP2D= 57098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.35D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00225 0.00243 0.00247 0.00305 0.00425 0.00497 0.00659 0.00801 0.00850 0.00865 0.00880 0.00970 0.01366 0.01391 0.01600 0.01701 0.01915 0.02129 0.02151 0.02160 0.02169 0.02180 0.02198 0.02381 0.03135 0.03433 0.03827 0.04018 0.04498 0.04648 0.04757 0.05094 0.05284 0.05390 0.05411 0.05481 0.05496 0.05510 0.05605 0.05630 0.05717 0.05753 0.05802 0.05865 0.05906 0.06325 0.07061 0.07067 0.07144 0.07250 0.07378 0.07497 0.07544 0.07684 0.08582 0.09140 0.10992 0.11288 0.12708 0.13480 0.14418 0.15578 0.15759 0.15784 0.15961 0.15992 0.15994 0.15998 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16008 0.16013 0.16020 0.16031 0.16061 0.16078 0.16092 0.16126 0.16247 0.16450 0.16771 0.17198 0.18132 0.18277 0.18482 0.18716 0.20472 0.21701 0.22329 0.22526 0.23708 0.24660 0.24798 0.24867 0.25010 0.25156 0.25392 0.25729 0.26060 0.26551 0.27248 0.28559 0.28604 0.29602 0.30488 0.31081 0.31649 0.32173 0.33060 0.33444 0.33839 0.33865 0.33936 0.34024 0.34045 0.34093 0.34109 0.34131 0.34150 0.34156 0.34159 0.34164 0.34171 0.34177 0.34183 0.34185 0.34189 0.34207 0.34221 0.34232 0.34252 0.34272 0.34278 0.34321 0.34364 0.34413 0.34457 0.34638 0.34933 0.35200 0.35263 0.36303 0.36878 0.37007 0.38407 0.39422 0.41882 0.42370 0.43149 0.43640 0.46173 0.46634 0.46793 0.47990 0.48944 0.50868 0.54232 0.76321 0.89688 0.94091 RFO step: Lambda=-8.97433693D-08. 1 2 3 0.00208707 0.00000189 0.00000000 0.00000075 0.00000003 0.00000003 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 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-0.00019 0.00020 0.00019 0.00023 0.00018 0.00017 0.00020 0.00013 0.00012 0.00015 0.00006 0.00004 -0.00001 -0.00003 -0.00012 -0.00005 -0.00005 0.00002 0.00009 -0.00012 0.00012 -0.00009 -0.00012 -0.00022 0.00009 0.00000 0.00083 0.00082 0.00061 0.00061 0.00005 0.00010 -0.00002 0.00003 0.00004 -0.00002 0.00014 0.00008 0.00097 0.00100 0.00098 0.00087 0.00091 0.00088 -0.00040 -0.00070 -0.00049 -0.00079 -0.00063 -0.00094 0.00118 0.00127 0.00117 0.00144 0.00154 0.00144 0.00112 0.00121 0.00111 0.00143 0.00166 0.00168 0.00137 0.00160 0.00162 0.00166 0.00189 0.00191 0.00110 0.00137 0.00100 0.00072 0.00099 0.00062 0.00097 0.00124 0.00088 2.69127 2.77455 2.61858 2.86909 2.82179 2.64175 2.37820 2.35394 2.79846 2.79134 2.79340 2.89038 2.93323 2.93315 2.08935 2.67923 2.67775 2.68545 2.68609 2.84247 2.66388 2.07163 2.67736 2.86973 2.09050 2.08992 2.08701 2.09034 2.08975 2.08918 2.07113 2.09045 2.08718 2.08425 2.87946 2.09200 2.09220 2.89065 2.89978 2.08959 2.89792 2.11374 2.08808 2.08647 2.08511 2.08627 2.08854 2.08663 2.08456 2.09018 2.08722 2.08679 2.11604 2.08795 2.08493 2.08709 2.11636 2.01845 2.04021 2.02768 1.96759 1.97761 1.95053 1.94022 1.94579 1.87501 1.93618 1.87181 1.89156 2.12290 2.11999 2.04014 2.08749 2.06146 2.12921 2.10132 2.05378 2.12781 2.12253 2.07979 2.08085 2.05322 2.12537 2.10459 1.94311 1.92685 1.93750 1.88069 1.88455 1.88911 1.94134 1.92742 1.94447 1.88036 1.87879 1.88913 2.11969 2.08889 2.07459 2.15747 1.95328 2.17243 1.94847 1.93486 1.93403 1.86693 1.88303 1.89399 1.88768 1.93889 1.92876 1.91532 1.87966 1.91242 1.83688 1.88209 1.86376 1.99875 1.94842 1.92560 1.93242 1.96805 1.89412 1.90816 1.88930 1.86910 1.85094 1.89501 1.90370 1.97734 1.93922 1.89579 2.16370 1.89136 2.22752 1.94040 1.91493 1.93072 1.89174 1.89447 1.89040 1.94499 1.91331 1.92748 1.89215 1.89350 1.89123 1.91696 1.98151 1.91029 1.88720 1.88368 1.88147 1.93091 1.91021 1.97137 1.87717 1.88506 1.88622 -1.67336 1.57366 -2.74411 1.43607 -0.69055 0.10704 -3.03166 -2.66315 1.47933 -0.59012 2.95358 0.82325 -1.23982 0.04334 -3.06338 -2.71424 1.42476 -0.64297 1.33176 -0.81243 -2.88015 0.97876 -1.13637 3.04384 -3.05316 1.11490 -0.98808 -0.98785 -3.05329 1.12764 3.04936 0.98392 -1.11834 -2.05877 1.06336 2.05417 -1.10689 -0.01583 3.10630 -1.10410 3.09100 0.99599 1.07157 -1.01652 -3.11153 3.13419 1.04610 -1.04891 1.10118 -3.09510 -0.99512 -1.07134 1.01557 3.11555 -3.12194 -1.03503 1.06495 0.07010 3.10203 -3.05288 -0.02095 -3.11120 0.02374 0.01181 -3.13643 3.04384 -0.12238 0.01034 3.12731 0.00985 -3.13616 -3.10605 0.03112 2.04298 -1.09569 -1.12364 2.02088 0.00814 -3.14137 -3.12679 0.00688 -0.01894 3.13051 3.12701 -0.00672 -0.96522 1.11439 -3.06463 2.17183 -2.03175 0.07242 -2.78350 0.39462 -0.66584 2.51228 1.41488 -1.69019 1.05541 -3.13543 -1.05084 3.11919 -1.07165 1.01294 -0.96002 1.13233 -3.06627 -1.02297 -3.11769 1.08292 -3.06096 1.12750 -0.95507 1.00647 -1.08825 3.11236 3.11682 -1.08947 1.05041 -0.98780 1.08910 -3.05421 1.04262 3.11952 -1.02379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.008517 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091012e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 9 18 16 19 21 22 16 22 20 25 26 8 13 14 27 9 11 10 12 16 15 28 15 17 29 30 31 32 33 34 35 36 37 38 22 39 40 23 24 41 21 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.4243 1.4683 1.3857 1.5184 1.4933 1.398 1.2585 1.2456 1.4808 1.4771 1.4782 1.5295 1.5522 1.5521 1.1056 1.4178 1.417 1.4211 1.4214 1.5041 1.4097 1.0963 1.4168 1.5186 1.1062 1.1059 1.1044 1.1062 1.1058 1.1055 1.096 1.1062 1.1045 1.1029 1.5237 1.107 1.1072 1.5296 1.5345 1.1057 1.5335 1.1186 1.105 1.1041 1.1034 1.104 1.1052 1.1042 1.1031 1.1061 1.1045 1.1043 1.1198 1.1049 1.1033 1.1044 1.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 16 21 20 20 25 8 8 8 13 13 14 7 7 9 1 1 8 9 9 12 8 8 15 10 10 15 7 7 7 29 29 30 7 7 7 32 32 33 11 11 12 2 2 4 12 12 12 36 36 37 1 1 1 22 22 39 2 2 2 23 23 24 6 6 6 21 21 42 3 3 3 20 20 44 3 3 5 19 19 19 46 46 47 19 19 19 49 49 50 6 6 6 52 52 53 6 6 6 55 55 56 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 19 22 25 26 26 13 14 27 14 27 27 9 11 11 8 10 10 12 16 16 15 28 28 15 17 17 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 4 10 10 36 37 38 37 38 38 22 39 40 39 40 40 23 24 41 24 41 41 21 42 43 42 43 43 20 44 45 44 45 45 5 18 18 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.6345 116.9001 116.1676 112.716 113.3125 111.7496 111.1637 111.4872 107.4332 110.937 107.2436 108.3774 121.6365 121.4667 116.8879 119.6081 118.1032 122.0007 120.394 117.6665 121.9241 121.6112 119.1675 119.2202 117.6392 121.7768 120.5835 111.3319 110.3998 111.0081 107.7572 107.9776 108.2389 111.2334 110.4335 111.4105 107.7354 107.6457 108.237 121.4518 119.6803 118.8664 123.6179 111.9108 124.4711 111.6391 110.8629 110.8127 106.964 107.8895 108.5167 108.1511 111.0907 110.503 109.7524 107.6919 109.5769 105.2478 107.8175 106.781 114.5311 111.6379 110.3342 110.7423 112.7637 108.5169 109.3335 108.2325 107.0854 106.039 108.5632 109.0753 113.308 111.1087 108.6292 123.9717 108.3713 127.6219 111.1704 109.7196 110.6319 108.3867 108.5433 108.3107 111.4355 109.6385 110.4267 108.4179 108.4858 108.358 109.8348 113.5289 109.4549 108.1281 107.9252 107.8014 110.6407 109.4458 112.9517 107.5502 108.0038 108.0715 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 9 9 9 19 19 16 16 16 22 22 22 21 21 25 25 25 26 26 26 20 20 20 26 26 26 20 20 20 25 25 25 13 13 14 14 27 27 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 7 7 11 11 7 7 9 9 1 1 8 8 9 9 16 16 9 9 12 12 8 8 28 28 10 10 17 17 10 10 10 15 15 15 1 1 39 39 40 40 2 2 2 24 24 24 41 41 41 2 2 2 23 23 23 41 41 41 6 6 6 42 42 42 43 43 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 18 18 18 16 16 19 19 19 21 21 21 22 22 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 8 10 22 39 40 4 10 23 24 41 20 44 45 5 18 21 42 43 21 42 43 52 53 54 52 53 54 55 56 57 55 56 57 9 11 9 11 9 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 10 1 10 15 28 15 28 12 16 12 16 15 17 15 17 2 4 2 4 12 35 12 35 11 35 11 35 36 37 38 36 37 38 3 5 3 5 3 5 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 3 44 45 3 44 45 3 44 -95.8402 90.1984 -157.2896 82.2043 -39.6419 6.1509 -173.6834 -152.5113 84.8304 -33.7348 169.288 47.2259 -70.9824 2.5051 -175.4799 -155.6343 81.4893 -36.9709 76.2083 -46.6682 -165.1283 56.0857 -65.1002 174.4068 -174.9437 63.8705 -56.6226 -56.6409 -174.9813 64.5703 174.7035 56.3631 -64.0853 -117.9274 60.9534 117.7252 -63.394 -0.8786 178.0022 -63.2481 177.1113 57.0773 61.4099 -58.2307 -178.2647 179.5874 59.9468 -60.0872 63.0811 -177.3473 -57.0291 -61.3936 58.178 178.4961 -178.8811 -59.3096 61.0086 4.0134 177.7313 -174.9162 -1.1983 -178.2517 1.3629 0.6798 -179.7055 174.3941 -7.0047 0.5856 179.1867 0.5712 -179.6762 -177.9692 1.7834 117.0068 -62.8259 -64.4148 115.7525 0.4639 -179.9932 -179.1505 0.3923 -1.0875 179.3661 179.1568 -0.3896 -55.359 63.7921 -175.6466 124.3865 -116.4625 4.0988 -159.4596 22.6502 -38.1216 143.9882 81.103 -96.7872 60.4028 -179.7198 -60.276 178.6336 -61.489 57.9548 -55.0691 64.8083 -175.7479 -58.6933 -178.7254 61.951 -175.4584 64.5095 -54.8142 57.5717 -62.4604 178.2159 178.5176 -62.5003 60.1266 -56.6382 62.3439 -175.0292 59.682 178.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 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-0.09040 0.15058 -0.01929 -0.04078 -0.01476 -0.01648 -0.04937 0.00597 -0.09030 -0.11849 -0.10654 -0.45826 -0.08012 -0.16893 -0.01025 0.04252 0.00312 -0.08408 -0.07550 -0.03970 0.16068 -0.04527 0.02165 0.02526 0.02219 0.00364 0.00071 0.00267 0.02172 -0.03186 0.00588 -0.08903 0.00276 -0.07766 -0.14110 -0.02595 0.02269 0.06018 -0.03097 0.00652 0.00770 0.00106 -0.00104 0.00035 0.00044 -0.00056 0.03170 -0.00037 0.00145 -0.00225 -0.00012 -0.00028 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.5401 -0.7779 1.7658 2.4688 -130.7220 -143.1449 -168.1508 4.8280 6.9208 -5.7656 16.6173 4.1943 -20.8116 4.8280 6.9208 -5.7656 33.2279 21.1275 -0.1209 -19.5200 3.6404 67.0930 -17.8424 -6.3100 -29.4089 -1.0282 -10848.5859 -4417.1539 -1238.5354 75.1457 84.5330 -34.0999 -48.9638 -29.0916 1.6160 -2691.8717 -2278.8495 -1004.5394 -60.8381 5.4015 -7.0764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:13,14,23,24,17,25,26,15,11,20,21,18,7,19,12,8,22,10,9,16,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:57OOOO1O1NCC3C3C3C3C3CCC3C3CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s10;s7;s7;s11s12;s2s4s10;s12;s1;s2;s6;s3s20;s3s5s18;s19;s19;s6;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305909 0.1014326 0.0766924 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= 306 306 306 306 306 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 18920 LenP2D= 55744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1209.37299127441 -1209.57876252228 -0.205771247869 -1209.71992561033 -0.141163088044 -1208.70335680538 1.016568804945 -1209.90227600063 -1.198919195245 -1209.96508609957 -0.062810098942 -1209.99255546761 -0.027469368044 -1209.99450669270 -0.001951225085 -1209.99468313694 -0.000176444242 -1209.99470645224 -0.000023315295 -1209.99467834052 0.000028111714 -1209.99468369396 -0.000005353439 -1209.99468217793 0.000001516026 -1209.99468412355 -0.000001945612 -1209.99468414110 -0.000000017556 -1209.99468414228 -0.000000001181 -1209.99468414246 -0.000000000172 -1209.99468414252 -0.000000000061 -1209.99468414 18 1.205963433020e+03 -7.729076426120e+03 2.860719067372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 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. 6.05922795e-01 -3.06030775e-01 6.94703889e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006045112 0.009517147 -0.031801066 -0.014454333 -0.012521289 -0.013044952 -0.017965631 -0.007965515 0.024913944 0.007146504 0.019179849 0.028023113 0.008721392 0.010130273 -0.032218345 -0.000190482 -0.002557595 -0.003323172 0.010141721 -0.017839822 -0.009612853 0.003674282 -0.015905368 -0.005833821 -0.012198734 -0.005958985 0.007999386 -0.001362183 -0.003846746 -0.004803729 -0.008532205 0.001380484 0.003506851 -0.015891612 0.005723204 0.010227905 -0.001737006 0.002390307 -0.002358759 0.000750594 -0.000102979 0.002105284 -0.003576586 -0.009546849 -0.000628375 -0.000224636 -0.007154187 -0.007552353 -0.006714039 0.005148906 0.003034411 0.006988295 -0.001051091 0.010463715 0.017739613 0.036246753 -0.005269728 -0.009581157 -0.012658212 -0.002666465 0.026800547 0.006697192 -0.012035904 -0.017309206 -0.004812874 0.013128585 -0.007034774 -0.007842821 -0.006797168 0.006717254 -0.005975188 0.001003290 0.005759665 -0.007237192 -0.006008049 0.006100426 0.004125765 -0.011987674 0.004562328 0.007098305 -0.001156672 -0.000142334 -0.006696373 -0.002088322 -0.006444712 -0.002470546 0.002313365 0.003590156 -0.004852172 -0.002623562 -0.001205435 0.004197381 -0.004095727 -0.006004239 -0.002296200 0.002385898 0.003298595 -0.004908240 -0.003204357 0.003060363 0.001305062 0.006421082 -0.005400341 0.002350726 0.002764171 0.003006174 0.005956375 0.004104411 0.001485668 0.008128642 -0.000087664 -0.004435468 -0.002946282 0.000606205 0.001791583 -0.008005849 0.008450940 0.001674787 0.001263422 0.011362433 -0.002213648 -0.000952389 0.009024893 -0.003207544 0.009537695 0.009191849 0.002914586 -0.005649977 0.000294675 0.001751312 0.005521078 -0.005609729 0.003539601 -0.000858256 -0.005002052 -0.006486036 0.002375145 0.000264925 0.003259601 0.004956617 0.001395950 0.003321489 -0.002682233 -0.005098722 0.001731785 -0.000668442 0.007253189 0.002129733 0.006103191 0.000283641 0.000716889 -0.002705707 -0.006256029 -0.002935523 -0.005130367 0.000219212 0.002196820 0.003188152 0.014260799 0.004994655 0.002692973 -0.002456390 -0.005466473 0.001928156 -0.002794534 0.005573970 -0.000661652 -0.001460207 -0.000471162 0.007318599 0.012872255 0.036246753 0.008784762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.02489298088 -1210.02491681621 -0.000023835327 -1210.02491600421 0.000000812005 -1210.02491697560 -0.000000971394 -1210.02491700688 -0.000000031285 -1210.02491701232 -0.000000005434 -1210.02491701362 -0.000000001298 -1210.02491701372 -0.000000000104 -1210.02491701369 0.000000000025 -1210.02491701 9 1.204094501225e+03 -7.626489624015e+03 2.811058226748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 -18.805100 -18.796826 -18.779074 -18.760686 -18.755307 -13.995052 -10.027703 -10.026511 -9.962118 -9.959838 -9.954956 -9.950397 -9.925310 -9.922890 -9.920163 -9.913409 -9.912889 -9.912750 -9.906771 -9.906591 -9.904351 -9.890132 -9.888145 -9.884435 -9.880826 -9.873978 -1.007315 -0.999341 -0.956968 -0.929878 -0.921298 -0.839840 -0.787596 -0.736219 -0.716481 -0.710943 -0.687983 -0.683869 -0.654869 -0.639078 -0.622601 -0.618241 -0.612281 -0.594717 -0.583436 -0.549054 -0.537261 -0.523782 -0.515638 -0.505105 -0.486114 -0.463549 -0.454774 -0.449909 -0.444694 -0.440962 -0.423398 -0.414580 -0.412318 -0.405483 -0.402411 -0.398439 -0.396048 -0.390560 -0.387289 -0.383998 -0.377752 -0.372136 -0.364180 -0.355935 -0.352441 -0.350837 -0.348195 -0.346378 -0.342488 -0.336911 -0.336683 -0.331597 -0.328084 -0.326301 -0.324681 -0.314689 -0.311030 -0.310288 -0.305563 -0.300486 -0.296699 -0.291622 -0.287411 -0.281412 -0.278017 -0.255864 -0.247928 -0.233776 -0.226759 -0.224169 -0.212859 -0.209704 -0.165265 -0.061938 -0.045381 -0.033517 -0.024929 0.033504 0.058098 0.065198 0.080091 0.080941 0.088377 0.091805 0.097233 0.102432 0.106482 0.109736 0.114052 0.114684 0.119156 0.123451 0.127191 0.130607 0.131931 0.136254 0.138431 0.140548 0.145154 0.151062 0.154426 0.155197 0.159007 0.161604 0.164677 0.166036 0.170505 0.172183 0.177301 0.180457 0.182226 0.185341 0.188496 0.192007 0.193552 0.196217 0.197365 0.203617 0.204575 0.206959 0.213528 0.215217 0.220445 0.220666 0.224376 0.231040 0.238834 0.241965 0.248337 0.251362 0.260362 0.263622 0.266553 0.267923 0.274387 0.276452 0.281994 0.285107 0.290235 0.297256 0.299289 0.305305 0.309521 0.320575 0.322443 0.325678 0.331868 0.335503 0.337813 0.341835 0.345974 0.350987 0.358308 0.358789 0.364445 0.366168 0.371189 0.374865 0.375418 0.379782 0.381568 0.389656 0.393154 0.404111 0.409842 0.416240 0.422966 0.430777 0.435221 0.446935 0.447309 0.455675 0.459405 0.460789 0.469526 0.472082 0.482667 0.493105 0.500799 0.503180 0.512128 0.517476 0.532897 0.541846 0.560794 0.576985 0.582416 0.594632 0.608237 0.620381 0.633564 0.639581 0.659477 0.673079 0.683390 0.711452 0.715691 0.752986 0.760074 0.765244 0.773247 0.790190 0.798461 0.809187 0.826897 0.830997 0.843753 0.857312 0.862415 0.866006 0.882524 0.891535 0.906006 0.924006 0.926014 0.931645 0.933406 0.949870 0.959146 0.961744 0.975440 0.978816 0.986918 0.991287 0.996378 1.008692 1.019210 1.042385 1.047791 1.057455 1.062542 1.064874 1.073688 1.078152 1.096450 1.102027 1.108944 1.111289 1.116612 1.122687 1.125687 1.128156 1.143643 1.150530 1.154705 1.168688 1.173530 1.185784 1.199244 1.205115 1.213224 1.228216 1.229965 1.247101 1.253324 1.272392 1.279398 1.309365 1.329357 1.358226 1.371607 1.382282 1.440121 1.467225 1.473758 1.669214 1.702653 1.742289 1.762175 1.821434 22.310135 22.397716 22.487364 22.491413 22.538942 22.548612 22.561800 22.588636 22.593213 22.607639 22.611310 22.629097 22.632122 22.634273 22.648466 22.654663 22.687433 22.709294 22.720091 22.819647 31.511907 41.504859 41.520366 41.545572 41.557005 41.591967 29.115757 29.115411 29.116787 29.116788 29.116835 22.050494 15.956823 15.955475 15.954655 15.956668 15.960718 15.958464 15.957823 15.955243 15.951666 15.957927 15.957786 15.953849 15.954071 15.958669 15.954338 15.955496 15.956166 15.957105 15.957035 15.955821 2.480976 2.477598 2.511147 2.823530 2.810719 1.758795 1.538609 1.453868 1.540065 1.603938 1.614743 1.529350 1.674163 1.418424 1.552500 1.367449 1.348823 1.658814 1.645403 1.491803 1.674999 1.450345 1.475091 1.744271 1.531905 1.463908 1.272725 1.472349 1.414075 1.238095 1.311630 1.382031 1.400773 1.346050 1.802829 1.291863 1.644442 1.420361 1.235273 1.330447 1.239376 1.194403 1.054842 1.419247 1.395260 1.248830 1.244176 1.256815 1.322878 1.145847 1.036161 1.391873 1.412399 1.189432 1.418341 1.432515 1.511850 1.434822 1.351035 1.514536 1.714053 1.356094 1.430850 1.581984 1.628043 2.244335 2.299626 1.905613 2.407572 2.323496 1.903721 1.405504 1.669675 1.910375 2.273220 1.587949 1.977934 2.226425 1.836761 2.126721 1.223829 1.130180 1.552199 1.423377 1.385951 1.366330 1.347863 1.206746 1.191117 1.245713 1.200131 1.147758 1.228671 1.183585 1.288172 1.490158 1.476201 1.314413 1.363151 1.235476 1.251739 1.227493 1.215769 0.994000 1.254003 1.365138 1.027448 1.278195 1.423661 1.215350 1.478336 1.136101 1.120402 1.183875 1.191775 1.257171 1.349954 1.180012 1.442244 1.298960 1.451166 1.495539 1.357502 1.457563 1.642605 1.346557 1.190325 1.742911 1.445441 1.512343 1.652379 1.614528 1.623441 1.376472 1.510568 1.767481 1.452018 1.725305 1.817597 1.515144 1.598044 1.273486 1.698723 1.569504 1.585438 1.556506 1.539285 1.966684 1.406756 1.575248 1.705931 1.668297 1.537910 2.020607 1.859232 1.797650 1.795740 2.250564 1.708283 2.070841 2.085536 2.015753 2.168189 2.108497 1.860290 2.314591 2.123834 2.288593 2.125231 2.372143 2.388609 2.148678 2.219984 2.118523 2.199950 2.106921 2.083889 2.097240 2.487781 2.438301 1.940087 2.502939 2.495648 1.921092 2.066332 2.132856 1.949820 1.891401 1.967414 2.553171 3.354941 2.171690 2.185388 2.466296 2.313694 2.370116 2.487198 2.452062 2.318908 2.518078 2.489089 2.541133 2.410627 2.421551 2.587969 2.570365 2.729247 3.012110 2.828849 2.818324 2.763117 2.958906 2.961242 2.816925 2.790924 2.971339 2.899245 3.088685 2.985775 2.831616 2.942636 2.899990 2.936714 2.928886 2.852063 2.757528 2.623706 2.690894 2.854334 2.661630 2.648158 2.646682 2.668716 2.851375 2.719210 2.651858 2.676972 2.581489 2.767806 2.600808 2.578072 2.740065 2.774937 2.655041 2.791903 2.831278 2.751207 2.899311 2.829177 2.921794 3.010497 2.789001 2.653267 2.607891 2.629264 2.867737 2.819342 3.079129 2.962377 3.217907 2.883686 2.903580 2.958035 2.994004 3.708190 5.021651 5.121859 5.276603 5.305420 5.471580 57.409513 57.406411 57.404480 57.408452 57.404234 57.392288 57.409435 57.395445 57.390914 57.405442 57.408511 57.388961 57.382341 57.394776 57.388347 57.392650 57.385577 57.398212 57.397068 57.388022 80.072627 105.850422 105.849068 105.842242 105.842404 105.838008 1.204094501225D+03 PT29014.100S Tue May 9 23:39:21 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13215 0.85955 0.92956 0.90150 0.96063 1.36716 1.16421 0.12339 0.44711 0.35879 1.13233 0.85928 0.94944 0.89378 1.21228 1.09652 1.14192 0.39957 0.24642 0.27746 1.13228 0.85938 0.94468 0.87538 0.99758 1.26169 1.20627 0.12451 0.45034 0.38185 1.13248 0.85918 0.97196 0.85976 1.06801 1.20531 1.12048 0.37659 0.36346 0.27409 1.13251 0.85914 0.97840 0.84696 1.31649 1.00903 1.06355 0.42734 0.35295 0.20893 1.15938 0.83093 0.83589 0.72131 0.89661 0.94617 1.17999 0.05859 0.06734 0.36980 1.17423 0.81407 0.72015 0.60745 0.91973 0.86944 0.86729 0.19259 0.04653 0.04456 1.17430 0.81379 0.75434 0.39081 0.90478 0.91109 0.81364 -0.15481 -0.25222 0.15422 1.17431 0.81367 0.76573 0.30995 0.79765 0.96067 0.82479 0.06973 0.08927 0.16367 1.17418 0.81368 0.75163 0.40684 0.91693 0.90078 0.85988 -0.04605 0.01382 0.17270 1.17433 0.81393 0.75283 0.53594 0.90314 0.93509 0.79995 0.08688 0.21902 0.20490 1.17434 0.81379 0.75712 0.38869 0.89295 0.91901 0.79442 -0.15450 -0.07658 0.12035 1.17424 0.81427 0.72731 0.68892 0.90914 0.92008 0.88657 0.18858 0.23742 0.16669 1.17424 0.81427 0.72748 0.68544 0.92321 0.88938 0.90209 0.23370 0.17745 0.18276 1.17433 0.81396 0.74935 0.55849 0.91641 0.91325 0.81115 0.22528 0.10235 0.23700 1.17449 0.81366 0.79666 0.29206 0.77894 0.89705 0.81968 0.17371 0.11740 0.06074 1.17413 0.81425 0.72329 0.72599 0.92049 0.90979 0.92946 0.21958 0.18845 0.22349 1.17426 0.81403 0.74384 0.64459 0.78899 0.98318 0.88016 0.05051 0.18235 0.12908 1.17435 0.81413 0.74749 0.50179 0.87375 0.74747 0.95963 0.04375 0.02759 0.05962 1.17427 0.81414 0.73275 0.61951 0.81173 0.95605 0.89365 0.02730 0.21047 0.14626 1.17432 0.81414 0.75102 0.58541 0.72371 0.98217 0.91886 0.00363 0.21081 0.10805 1.17453 0.81397 0.80601 0.20251 0.87408 0.75047 0.85513 0.05967 0.15795 0.08036 1.17420 0.81429 0.72714 0.68253 0.92755 0.91731 0.88876 0.21626 0.19801 0.15508 1.17419 0.81429 0.72778 0.67882 0.86307 0.93318 0.94052 0.11557 0.20750 0.24081 1.17426 0.81430 0.73649 0.67384 0.88358 0.91558 0.89909 0.16853 0.19261 0.17400 1.17424 0.81430 0.73570 0.68027 0.94836 0.80670 0.94683 0.22970 0.09003 0.20898 0.52109 0.23030 0.52086 0.23177 0.51617 0.27574 0.51532 0.26765 0.51389 0.24751 0.51598 0.26837 0.51528 0.26435 0.51600 0.26816 0.52084 0.23611 0.50971 0.22885 0.51314 0.25818 0.51575 0.25684 0.51555 0.24644 0.51381 0.23926 0.51779 0.25860 0.51812 0.28030 0.51766 0.25452 0.51987 0.25377 0.51436 0.24222 0.51365 0.25963 0.51253 0.27712 0.51175 0.25624 0.51508 0.25674 0.51293 0.27707 0.50997 0.23939 0.51701 0.24882 0.51836 0.28728 0.51644 0.25463 0.51872 0.25118 0.51615 0.25234 0.51722 0.28872 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 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244064 -0.208994 -0.233939 -0.231320 -0.195296 -0.066002 -0.256029 0.490057 0.030571 0.035613 -0.426008 0.370407 -0.713218 -0.710034 -0.501581 0.075613 -0.828910 -0.390982 0.050426 -0.386136 -0.272113 0.225317 -0.701148 -0.695738 -0.632267 -0.635124 0.248608 0.247365 0.208086 0.217033 0.238602 0.215650 0.220377 0.215832 0.243045 0.261433 0.228679 0.227410 0.238015 0.246937 0.223609 0.201579 0.227816 0.226358 0.243414 0.226723 0.210349 0.232004 0.228184 0.210005 0.250641 0.234168 0.194359 0.228936 0.230105 0.231512 0.194067 0.00000 -13.99505 -10.02770 -10.02651 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0.13625 0.13843 0.14055 0.14515 0.15106 0.15443 0.15520 0.15901 0.16160 0.16468 0.16604 0.17050 0.17218 0.17730 0.18046 0.18223 0.18534 0.18850 0.19201 0.19355 0.19622 0.19736 0.20362 0.20457 0.20696 0.21353 0.21522 0.22044 0.22067 0.22438 0.23104 0.23883 0.24196 0.24834 0.25136 0.26036 0.26362 0.26655 0.26792 0.27439 0.27645 0.28199 0.28511 0.29024 0.29726 0.29929 0.30530 0.30952 0.32057 0.32244 0.32568 0.33187 0.33550 0.33781 0.34183 0.34597 0.35099 0.35831 0.35879 0.36444 0.36617 0.37119 0.37486 0.37542 0.37978 0.38157 0.38966 0.39315 0.40411 0.40984 0.41624 0.42297 0.43078 0.43522 0.44693 0.44731 0.45567 0.45941 0.46079 0.46953 0.47208 0.48267 0.49310 0.50080 0.50318 0.51213 0.51748 0.53290 0.54185 0.56079 0.57699 0.58242 0.59463 0.60824 0.62038 0.63356 0.63958 0.65948 0.67308 0.68339 0.71145 0.71569 0.75299 0.76007 0.76524 0.77325 0.79019 0.79846 0.80919 0.82690 0.83100 0.84375 0.85731 0.86242 0.86601 0.88252 0.89154 0.90601 0.92401 0.92601 0.93165 0.93341 0.94987 0.95915 0.96174 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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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13232 0.85941 0.93886 0.92271 0.94219 1.36814 1.12143 0.16335 0.46789 0.36588 1.13244 0.85922 0.95299 0.91001 1.19135 1.03359 1.18059 0.40423 0.21639 0.38234 1.13241 0.85928 0.95054 0.89899 0.97517 1.21755 1.22208 0.16220 0.42577 0.43016 1.13252 0.85916 0.97187 0.87502 1.04832 1.26164 1.06809 0.25817 0.43630 0.34963 1.13254 0.85914 0.97803 0.85689 1.30887 1.03115 1.03511 0.44131 0.28659 0.29069 1.15938 0.83099 0.83128 0.72096 0.88932 0.89399 1.22898 0.07010 0.03482 0.43307 1.17430 0.81409 0.71985 0.61710 0.91697 0.85051 0.85836 0.19161 0.04997 0.04000 1.17439 0.81384 0.75306 0.43281 0.89787 0.89869 0.79165 -0.18571 -0.20763 0.17188 1.17442 0.81369 0.76161 0.40706 0.77302 0.94493 0.81397 0.07331 0.07555 0.19148 1.17428 0.81376 0.74766 0.47306 0.90518 0.88205 0.84033 -0.09103 -0.02286 0.19434 1.17437 0.81398 0.75214 0.54695 0.90479 0.92895 0.78267 0.08732 0.20057 0.21882 1.17441 0.81387 0.75632 0.42211 0.88341 0.90957 0.77914 -0.16893 -0.08535 0.14460 1.17427 0.81431 0.72611 0.69610 0.90122 0.91433 0.88254 0.18803 0.23290 0.16972 1.17428 0.81431 0.72613 0.69465 0.91883 0.88687 0.89145 0.23111 0.18455 0.17817 1.17437 0.81401 0.74943 0.56305 0.91620 0.90662 0.79539 0.20757 0.10056 0.24899 1.17460 0.81372 0.79657 0.33394 0.83522 0.84855 0.76006 0.09692 0.09495 0.11838 1.17418 0.81428 0.72175 0.73678 0.91699 0.89495 0.92513 0.22504 0.19175 0.22273 1.17435 0.81405 0.74281 0.67027 0.77126 0.96758 0.87134 0.05259 0.17015 0.14152 1.17452 0.81406 0.75191 0.53907 0.84232 0.72300 0.95257 0.04419 0.01792 0.09831 1.17433 0.81419 0.73291 0.62809 0.80181 0.92635 0.90579 0.03162 0.16792 0.17705 1.17444 0.81412 0.75183 0.61081 0.70261 0.93275 0.93963 0.02002 0.16586 0.15043 1.17465 0.81397 0.80997 0.23015 0.85370 0.79283 0.78744 0.04683 0.11276 0.10991 1.17423 0.81432 0.72641 0.69139 0.89950 0.89059 0.92755 0.17573 0.16370 0.22504 1.17422 0.81431 0.72493 0.70146 0.89982 0.93805 0.88479 0.17675 0.21834 0.16254 1.17431 0.81435 0.73492 0.68277 0.86503 0.88890 0.91741 0.15592 0.17753 0.20139 1.17430 0.81435 0.73416 0.68930 0.94579 0.80690 0.92203 0.22473 0.09492 0.20642 0.51578 0.24161 0.51641 0.24915 0.51168 0.28238 0.51107 0.27563 0.51030 0.25397 0.51158 0.27719 0.51090 0.27275 0.51116 0.26805 0.51659 0.25129 0.50806 0.25994 0.50569 0.23451 0.51218 0.26349 0.50972 0.26024 0.50168 0.22172 0.51317 0.25653 0.50986 0.29295 0.51450 0.26240 0.51365 0.25493 0.51161 0.24645 0.50980 0.26596 0.50783 0.28225 0.50833 0.26489 0.50500 0.19474 0.50798 0.29017 0.50818 0.27489 0.51377 0.25811 0.50915 0.30086 0.51297 0.26339 0.51516 0.25998 0.51293 0.26111 0.50818 0.30088 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 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282169 -0.263151 -0.274137 -0.260715 -0.220300 -0.092885 -0.232759 0.459133 -0.029043 0.083240 -0.410569 0.370846 -0.699550 -0.700346 -0.476211 0.127089 -0.823566 -0.375916 0.042125 -0.360058 -0.262505 0.267792 -0.688461 -0.695200 -0.612529 -0.612890 0.242613 0.234445 0.205934 0.213299 0.235729 0.211223 0.216353 0.220790 0.232118 0.232002 0.259798 0.224329 0.230041 0.276603 0.230296 0.197195 0.223096 0.231420 0.241948 0.224239 0.209926 0.226781 0.300259 0.201850 0.216924 0.228123 0.189994 0.223642 0.224858 0.225960 0.190943 0.00000 1.43680201e-01 -1.73103638e-01 7.98377963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3652 -0.4400 2.0293 2.1083 -131.1677 -138.9221 -162.7027 -1.2013 4.4280 -0.8582 13.0964 5.3421 -18.4385 -1.2013 4.4280 -0.8582 13.2746 47.5212 8.3592 -38.9535 -4.2604 74.3430 -27.5834 7.0722 -15.2128 -1.8384 -11417.8038 -5079.2198 -1039.0096 95.9237 -146.0904 33.1051 78.9397 -327.6347 110.3221 -2892.6982 -2338.6207 -1076.5507 40.5199 -117.9899 -9.5965 0 -1210.024917 3.143E-9 2.082E-5 9.7368804,3.9717092,-13.7085896,-0.893129,3.2921277,-0.638049 C01 [X(C20H31N1O5)] 0.1436802 -0.1731036 0.798378 @ 0.000007339 -0.000028507 0.000014034 0.000045244 0.000033143 -0.000017735 0.000002294 0.000006108 -0.000034316 0.000021745 0.000000967 -0.000018513 0.000016744 0.000037703 -0.000067338 -0.000014586 0.000009162 -0.000011999 0.000012248 -0.000028573 -0.000023069 -0.000033205 -0.000015895 0.000001919 0.000021700 0.000083528 0.000020033 0.000003711 -0.000097817 -0.000019459 -0.000003068 0.000024139 0.000003468 -0.000022345 0.000003253 0.000004542 0.000004937 0.000006817 0.000009380 0.000003283 -0.000002247 0.000010844 0.000000807 -0.000019996 -0.000009313 -0.000018194 0.000068056 0.000013973 0.000011742 0.000026274 0.000010422 -0.000034962 0.000007947 -0.000019720 -0.000042970 -0.000072167 0.000035808 -0.000028964 -0.000037787 0.000013279 -0.000024997 -0.000028591 0.000016926 0.000003147 -0.000004485 0.000088224 -0.000012684 0.000016607 -0.000005769 -0.000026882 -0.000008191 -0.000036624 0.000033842 -0.000024609 -0.000006371 0.000008795 0.000028672 0.000015971 -0.000002597 0.000010948 -0.000000367 0.000004589 -0.000006619 -0.000003469 -0.000006556 -0.000001455 0.000001974 0.000000687 -0.000003330 0.000000111 -0.000003287 0.000002099 -0.000002808 -0.000006756 0.000002844 -0.000002524 0.000000329 -0.000003047 -0.000004955 -0.000002713 0.000002456 0.000000858 -0.000002736 0.000008686 0.000001392 0.000006380 -0.000004115 0.000005826 -0.000002533 -0.000002439 -0.000012792 0.000000678 0.000001400 0.000002877 0.000012571 -0.000012507 0.000010711 -0.000006505 -0.000011017 0.000003957 0.000011253 0.000009545 -0.000003765 -0.000002062 0.000015533 -0.000013241 0.000006610 0.000002564 0.000004161 0.000017534 0.000010073 -0.000004256 0.000001755 0.000006880 -0.000006615 0.000003065 0.000010002 0.000005381 0.000007389 0.000004256 -0.000003227 0.000005139 -0.000009522 -0.000001268 0.000005233 -0.000008969 0.000006647 0.000008693 0.000011886 0.000018140 0.000018829 0.000003305 0.000010847 -0.000006548 -0.000001650 0.000000390 0.000002358 -0.000003194 0.000006547 -0.000001180 0.000003229 -0.000000788 -0.000011626 -0.000008023 -0.000007715 0.000004662 -0.000008696 -0.000001388 0.000002621 -0.000004632 0.000000761 334.21769999999975 AuxInfo=1/0/N:13,14,23,24,17,25,26,15,11,20,21,18,7,19,12,8,22,10,9,16,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:57OOOO1O1NCC3C3C3C3C3CCC3C3CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s10;s7;s7;s11s12;s2s4s10;s12;s1;s2;s6;s3s20;s3s5s18;s19;s19;s6;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000040643 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H31NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:13,14,23,24,17,25,26,15,11,20,21,18,7,19,12,8,22,10,9,16,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:57OOOO1O1NCC3C3C3C3C3CCC3C3CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s10;s7;s7;s11s12;s2s4s10;s12;s1;s2;s6;s3s20;s3s5s18;s19;s19;s6;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15634.inp" -scrdir="/scratch/" chk=000040643-Freq.chk nprocshared=8 mem=31GB #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 000040643 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000204 0.000042 0.109084 0.022908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2401.3119565937 322 748 322 99 99 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 57 57 57 1.00e+00 60 F C20H31NO5 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 0 334.21769999999975 AuxInfo=1/0/N:13,14,23,24,17,25,26,15,11,20,21,18,7,19,12,8,22,10,9,16,6,5,4,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:57OOOO1O1NCC3C3C3C3C3CCC3C3CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s10;s7;s7;s11s12;s2s4s10;s12;s1;s2;s6;s3s20;s3s5s18;s19;s19;s6;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305909 0.1014326 0.0766924 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= 23871 NPrTT= 119955 LenC2= 18920 LenP2D= 55744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1209.43736007479 -1209.62360165129 -0.186241576504 -1209.71439487552 -0.090793224232 -1208.90042068575 0.813974189775 -1209.96159527509 -1.061174589345 -1210.01533530444 -0.053740029346 -1210.02363620818 -0.008300903740 -1210.02470322350 -0.001067015325 -1210.02479490936 -0.000091685854 -1210.02480591831 -0.000011008951 -1210.02488666085 -0.000080742540 -1210.02488698379 -0.000000322938 -1210.02488703059 -0.000000046803 -1210.02488728164 -0.000000251050 -1210.02488733999 -0.000000058347 -1210.02488734105 -0.000000001062 -1210.02488734130 -0.000000000254 -1210.02488734134 -0.000000000032 -1210.02488734137 -0.000000000034 -1210.02488734 19 1.204094680640e+03 -7.626489505278e+03 2.811057980703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365742. IVT= 334764 IEndB= 334764 NGot= 4160749568 MDV= 2808232799 LenX= 2808232799 LenY= 2808128674 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369047679. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.57D+02 8.48D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D+02 3.42D+00. 171 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.80D-01 3.65D-02. 171 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.33D-04 8.15D-04. 88 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.39D-08 9.13D-06. 4 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.26D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.11D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 779 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.589 -2.523 276.629 -13.047 -1.957 181.428 447.389 -4.736 443.757 -18.824 3.002 322.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5390S Tue May 9 23:50:44 2017 -18.80510 -18.79684 -18.77906 -18.76068 -18.75531 -13.99505 -10.02770 -10.02652 -9.96212 -9.95984 -9.95495 -9.95039 -9.92531 -9.92290 -9.92018 -9.91341 -9.91289 -9.91274 -9.90678 -9.90659 -9.90435 -9.89013 -9.88815 -9.88443 -9.88082 -9.87399 -1.00731 -0.99935 -0.95697 -0.92988 -0.92130 -0.83984 -0.78760 -0.73622 -0.71648 -0.71094 -0.68798 -0.68387 -0.65487 -0.63908 -0.62260 -0.61824 -0.61228 -0.59472 -0.58344 -0.54906 -0.53726 -0.52378 -0.51564 -0.50511 -0.48612 -0.46355 -0.45477 -0.44991 -0.44470 -0.44096 -0.42340 -0.41458 -0.41232 -0.40548 -0.40242 -0.39844 -0.39605 -0.39056 -0.38729 -0.38400 -0.37776 -0.37214 -0.36418 -0.35594 -0.35244 -0.35084 -0.34819 -0.34638 -0.34249 -0.33691 -0.33668 -0.33160 -0.32808 -0.32630 -0.32468 -0.31469 -0.31103 -0.31029 -0.30556 -0.30049 -0.29670 -0.29162 -0.28741 -0.28141 -0.27802 -0.25586 -0.24793 -0.23378 -0.22675 -0.22417 -0.21287 -0.20971 -0.16526 -0.06194 -0.04538 -0.03353 -0.02493 0.03351 0.05811 0.06519 0.08009 0.08093 0.08837 0.09180 0.09724 0.10243 0.10649 0.10974 0.11405 0.11469 0.11916 0.12345 0.12719 0.13061 0.13193 0.13626 0.13844 0.14055 0.14516 0.15106 0.15442 0.15519 0.15901 0.16159 0.16467 0.16604 0.17049 0.17218 0.17730 0.18046 0.18222 0.18534 0.18849 0.19201 0.19355 0.19621 0.19736 0.20362 0.20457 0.20695 0.21353 0.21522 0.22044 0.22067 0.22436 0.23105 0.23885 0.24196 0.24833 0.25136 0.26036 0.26363 0.26656 0.26793 0.27439 0.27644 0.28198 0.28509 0.29024 0.29726 0.29928 0.30532 0.30952 0.32058 0.32244 0.32567 0.33187 0.33550 0.33781 0.34184 0.34596 0.35099 0.35829 0.35879 0.36445 0.36617 0.37119 0.37487 0.37542 0.37978 0.38157 0.38965 0.39316 0.40409 0.40984 0.41624 0.42296 0.43078 0.43525 0.44694 0.44731 0.45567 0.45943 0.46079 0.46952 0.47206 0.48266 0.49313 0.50080 0.50318 0.51213 0.51746 0.53288 0.54183 0.56076 0.57697 0.58239 0.59465 0.60822 0.62038 0.63355 0.63957 0.65945 0.67308 0.68338 0.71145 0.71570 0.75297 0.76005 0.76524 0.77324 0.79021 0.79847 0.80919 0.82688 0.83099 0.84376 0.85731 0.86241 0.86601 0.88253 0.89153 0.90600 0.92399 0.92601 0.93165 0.93341 0.94988 0.95916 0.96175 0.97544 0.97882 0.98691 0.99128 0.99638 1.00870 1.01921 1.04239 1.04779 1.05746 1.06255 1.06488 1.07370 1.07815 1.09644 1.10203 1.10894 1.11129 1.11661 1.12269 1.12569 1.12816 1.14365 1.15054 1.15470 1.16869 1.17353 1.18574 1.19922 1.20511 1.21318 1.22822 1.22997 1.24710 1.25333 1.27240 1.27940 1.30934 1.32936 1.35822 1.37160 1.38228 1.44012 1.46722 1.47375 1.66923 1.70264 1.74229 1.76218 1.82144 22.31013 22.39772 22.48736 22.49141 22.53893 22.54861 22.56180 22.58863 22.59321 22.60763 22.61131 22.62910 22.63212 22.63427 22.64846 22.65466 22.68744 22.70929 22.72009 22.81964 31.51191 41.50486 41.52036 41.54557 41.55701 41.59197 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 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282197 -0.263100 -0.274129 -0.260702 -0.220342 -0.092940 -0.232867 0.459230 -0.028920 0.083202 -0.410771 0.370987 -0.699517 -0.700338 -0.476186 0.127020 -0.823638 -0.375945 0.042146 -0.360053 -0.262414 0.267877 -0.688428 -0.695307 -0.612521 -0.612783 0.242601 0.234462 0.205921 0.213304 0.235715 0.211224 0.216351 0.220778 0.232096 0.232014 0.259824 0.224336 0.230020 0.276579 0.230278 0.197188 0.223082 0.231398 0.241935 0.224246 0.209937 0.226793 0.300255 0.201894 0.216957 0.228114 0.189986 0.223653 0.224828 0.225942 0.190921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.282197 -0.263100 -0.274129 -0.260702 -0.220342 -0.092940 0.009734 0.459230 -0.028920 0.083202 -0.176309 0.370987 -0.044577 -0.051984 -0.244090 0.127020 -0.107464 0.130654 0.272424 0.060218 0.210919 0.267877 -0.027452 0.023799 0.029233 0.028908 0.00000 -1.96608812e-01 -2.04884228e-01 -7.79651109e-01 2.87588508e+02 -2.52283387e+00 2.76628875e+02 -1.30474395e+01 -1.95670704e+00 1.81427977e+02 -8.2574 -3.4814 -0.0009 -0.0007 -0.0007 2.9788 7.0524 19.7787 23.9710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3258 19.4321 23.9588 27.0687 33.8984 41.3324 53.2599 56.4241 58.8032 82.7014 83.4673 89.3031 93.2992 114.7390 127.2824 131.6980 155.0336 172.4425 183.2902 199.4864 201.8620 203.5344 215.1128 216.4736 221.7169 224.1557 237.3687 250.4680 258.9036 261.1311 272.9638 281.2104 315.4386 348.8671 369.2165 382.9105 389.0036 400.3154 415.5541 425.6130 439.2752 460.9959 478.1802 486.5052 530.4551 548.2672 590.6488 603.3982 628.1084 680.5136 684.8704 724.8912 738.1062 769.2352 796.4135 797.8321 815.4574 832.8804 841.3616 883.4609 892.6429 900.9839 920.2300 925.7591 931.4581 945.6186 948.3983 954.5405 958.6183 988.7961 1000.7726 1034.4026 1035.5794 1046.3757 1049.5033 1062.4151 1063.5844 1081.1819 1088.2260 1096.6485 1107.6407 1116.0511 1126.4271 1139.5806 1158.0054 1165.6241 1170.4235 1177.3276 1183.2269 1216.8120 1218.2905 1237.1449 1260.6765 1265.9511 1267.5209 1287.0241 1302.0871 1319.9024 1322.9747 1323.6633 1337.1432 1359.6781 1368.8645 1377.6147 1386.1847 1386.3450 1396.2328 1399.2714 1401.1163 1407.1900 1421.4501 1437.5472 1444.2514 1458.6078 1460.9978 1465.0043 1466.6833 1467.3545 1467.9548 1468.4848 1470.9738 1473.6180 1475.0990 1476.6253 1477.9686 1479.2124 1483.5722 1486.7763 1489.4628 1493.4647 1572.6378 1602.2269 1607.1468 1666.2395 2853.7029 2862.0456 2881.6151 2972.4236 2976.3337 2982.3548 2982.9852 2985.9369 2990.2560 3016.3268 3021.7027 3022.0023 3029.8592 3031.7236 3043.0629 3045.8159 3065.3776 3065.9578 3072.1799 3074.6950 3080.1226 3081.8399 3084.0273 3087.4544 3089.7484 3091.0007 3095.5838 3096.6376 3101.5130 3120.2779 3144.6467 4.5199 3.0177 3.1901 3.1948 3.4667 4.0996 6.1201 2.9788 4.0080 2.8003 3.2020 3.9667 3.6233 1.0696 3.9633 3.8443 4.2710 4.3861 2.9168 1.7125 1.2966 1.9039 1.5760 1.1273 1.4892 1.8178 1.9065 1.6825 1.6238 1.8109 4.2039 4.6342 2.9267 2.5604 3.2065 3.5119 3.4830 3.1428 3.0579 2.5227 3.4248 3.2515 3.5344 4.2028 4.0434 3.5283 3.9262 6.0949 4.2405 3.9798 6.3330 6.5673 6.4471 4.8335 4.5886 1.2081 3.9629 1.4649 4.5720 5.1642 2.8277 4.7287 1.3852 2.5486 1.1959 1.4391 3.4605 1.4734 1.3354 2.2264 2.2256 1.8358 1.8248 2.4951 1.5499 1.7362 1.6479 2.9002 1.5525 1.9909 1.9991 2.6822 3.2098 1.4676 2.0879 1.9175 1.4156 1.5385 1.9689 1.2036 3.7615 1.7155 2.0116 2.5011 2.6635 1.2473 1.9035 1.3973 1.3627 1.3745 1.4439 2.1243 2.3897 1.1960 1.2970 1.4331 1.2141 1.2421 1.2198 2.9365 1.1444 1.1137 1.1611 1.0521 1.0483 1.0510 1.0512 1.0696 1.0507 1.0518 2.0842 1.0725 1.0832 1.0574 1.0972 1.0662 1.0717 1.0631 1.2214 1.0484 6.0374 10.5762 7.6383 10.9843 1.0568 1.0597 1.0672 1.0348 1.0354 1.0542 1.0383 1.0359 1.0357 1.0843 1.0679 1.0635 1.0866 1.0718 1.0886 1.1049 1.0966 1.0999 1.1002 1.0985 1.1012 1.0989 1.0998 1.1010 1.0993 1.0998 1.1004 1.1077 1.1010 1.0868 1.0965 0.0001 0.0007 0.0011 0.0014 0.0023 0.0041 0.0102 0.0056 0.0082 0.0113 0.0131 0.0186 0.0186 0.0083 0.0378 0.0393 0.0605 0.0768 0.0577 0.0402 0.0311 0.0465 0.0430 0.0311 0.0431 0.0538 0.0633 0.0622 0.0641 0.0728 0.1845 0.2159 0.1716 0.1836 0.2575 0.3034 0.3105 0.2967 0.3111 0.2692 0.3894 0.4071 0.4762 0.5861 0.6703 0.6249 0.8070 1.3074 0.9857 1.0859 1.7502 2.0332 2.0694 1.6851 1.7148 0.4531 1.5526 0.5987 1.9069 2.3748 1.3275 2.2616 0.6911 1.2869 0.6113 0.7582 1.8339 0.7910 0.7230 1.2825 1.3133 1.1573 1.1530 1.6096 1.0058 1.1546 1.0983 1.9974 1.0832 1.4107 1.4450 1.9684 2.3996 1.1229 1.6496 1.5350 1.1425 1.2564 1.6241 1.0500 3.2894 1.5470 1.8836 2.3617 2.5212 1.2173 1.9014 1.4342 1.4052 1.4189 1.5210 2.3139 2.6383 1.3373 1.4683 1.6229 1.3945 1.4329 1.4109 3.4260 1.3624 1.3561 1.4269 1.3188 1.3184 1.3290 1.3324 1.3568 1.3339 1.3364 2.6570 1.3722 1.3886 1.3584 1.4121 1.3745 1.3898 1.3846 1.5965 1.3777 8.7975 15.9966 11.6241 17.9678 5.0707 5.1145 5.2213 5.3869 5.4043 5.5243 5.4436 5.4418 5.4565 5.8126 5.7448 5.7222 5.8772 5.8040 5.9392 6.0390 6.0712 6.0917 6.1180 6.1189 6.1552 6.1495 6.1633 6.1837 6.1830 6.1909 6.2126 6.2583 6.2399 6.2343 6.3883 0.1896 0.1513 0.6139 0.2063 0.0473 2.2348 0.5856 0.5928 0.6564 1.2068 0.5470 1.2055 1.0993 0.3909 0.9669 1.4508 1.6607 2.8779 6.3392 1.0868 1.6488 2.4687 0.5839 3.1781 0.4099 8.4188 3.1827 7.8507 1.2118 5.0604 8.3686 1.2386 1.1330 16.0217 3.4356 3.1177 2.6398 0.9137 11.4882 5.5539 4.1410 8.5049 1.7983 4.2528 3.8510 2.5300 2.7463 1.7716 4.1218 5.0014 10.4831 5.9392 3.1343 21.7277 10.4278 3.3713 7.7156 25.8129 7.1592 1.6046 1.1390 7.3223 12.7804 60.0958 2.1710 0.5441 21.2654 0.1390 0.2109 38.6868 75.8932 36.4665 62.9266 160.0441 3.3655 38.4034 22.7505 295.8394 3.8148 7.7848 40.7755 2.7043 419.5077 3.9983 10.6212 14.9017 2.3810 2.0853 25.8761 41.8985 217.1153 7.9582 9.3788 12.9256 40.1893 2.8721 18.4731 3.3433 2.1185 2.8343 4.3525 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