Gaussian 09 GINC-KIMIK2073 CBGUSER 000291979 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.6971999999997 0 1 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2970.inp" -scrdir="/scratch/" chk=000291979.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291979 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 9 39 6 11 37 15 16 16 21 43 7 9 27 8 28 29 10 30 31 12 32 11 33 34 35 36 13 14 15 17 16 38 18 19 40 20 41 20 42 44 22 23 24 45 25 46 26 47 26 48 1.7254 1.4419 0.9791 1.4958 1.4921 1.0307 1.3885 1.3458 1.4063 1.4249 1.023 1.5422 1.5542 1.1231 1.5333 1.1053 1.1093 1.5349 1.1075 1.1064 1.5173 1.1182 1.5394 1.1065 1.1051 1.1106 1.112 1.437 1.3703 1.4259 1.4276 1.4475 1.0904 1.4343 1.3732 1.0918 1.3711 1.0906 1.4257 1.0887 1.0905 1.417 1.4072 1.3928 1.0878 1.3946 1.096 1.3973 1.0904 1.3966 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 11 15 16 16 21 3 3 3 7 7 9 6 6 6 8 8 28 7 7 7 10 10 30 2 2 2 6 6 12 8 8 8 11 11 33 3 3 3 10 10 35 9 9 13 12 12 15 12 12 16 4 4 13 4 4 5 13 13 19 15 15 20 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 11 37 37 16 21 43 43 7 9 27 9 27 27 8 28 29 28 29 29 10 30 31 30 31 31 6 12 32 12 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 15 17 17 16 38 38 13 18 18 5 14 14 19 40 40 20 41 41 20 42 42 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 24 25 25 109.9734 111.0341 108.8606 109.3022 118.2888 128.8414 115.5653 115.5879 113.0056 107.0134 107.3631 111.7641 109.2472 108.2454 110.5874 110.0333 109.5149 110.3863 110.4825 105.7252 111.5048 109.8424 109.7306 109.7652 109.9013 105.9449 105.6926 110.5167 107.7343 111.5432 110.5311 110.6456 110.7456 109.8401 110.1668 110.0154 110.0135 105.9505 113.2891 107.8833 108.136 110.6315 110.1597 106.4702 119.9007 120.1234 119.9758 117.4614 124.0704 118.4682 119.2186 120.1784 120.6006 122.6155 117.438 119.9465 121.1751 122.4391 116.3858 120.6903 119.1172 120.1924 119.7091 118.2367 122.0542 120.5228 120.7701 118.707 120.6631 120.6757 118.6612 115.7323 124.2925 119.9748 120.0118 120.764 119.2242 119.7721 120.9409 119.287 119.0868 120.4334 120.4799 119.4858 120.0947 120.4195 119.0827 119.2485 121.6688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 39 39 39 11 11 11 37 37 37 6 6 6 37 37 37 16 16 15 15 21 21 43 43 16 16 43 43 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 2 2 6 6 32 32 8 8 8 33 33 33 34 34 34 9 9 14 14 9 9 13 13 12 12 17 17 12 12 15 15 12 12 38 38 4 4 13 13 13 13 40 40 15 15 41 41 17 17 42 42 5 5 23 23 5 5 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 15 15 16 16 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 12 32 7 9 27 7 9 27 10 35 36 10 35 36 13 18 5 14 4 14 4 14 22 23 22 23 8 28 29 8 28 29 8 28 29 2 12 32 2 12 32 2 12 32 10 30 31 10 30 31 10 30 31 11 33 34 11 33 34 11 33 34 13 14 13 14 13 14 3 35 36 3 35 36 3 35 36 15 17 15 17 16 38 16 38 4 18 4 18 19 40 19 40 4 5 4 5 20 41 20 41 20 42 20 42 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 1 25 1 25 1 24 1 24 168.1 -71.077 49.9152 54.8928 178.3407 -65.6368 -65.4789 57.9691 173.9915 -54.6546 -177.4731 67.7445 65.455 -57.3635 -172.1459 -0.2149 179.783 -179.9135 0.0985 0.0934 -179.918 179.1955 -0.8159 178.6428 -1.5778 -0.4592 179.3203 -54.62 -176.8312 67.3651 -175.4033 62.3856 -53.4181 64.8294 -57.3817 -173.1854 -77.2857 162.5617 39.0144 46.9253 -73.2273 163.2253 167.2799 47.1273 -76.42 53.3363 -68.574 175.3419 175.3403 53.43 -62.6541 -68.0787 170.011 53.9269 -53.0422 68.6777 -174.9792 68.9126 -169.3675 -53.0244 -174.9493 -53.2293 63.1138 161.1019 -18.7958 -81.6258 98.4764 41.8566 -138.0412 54.0675 175.3524 -67.1997 -67.5494 53.7355 171.1834 176.0943 -62.6208 54.8271 -179.7055 0.3719 0.1924 -179.7301 179.5937 -0.9547 -0.304 179.1475 0.073 -179.9249 180.0 0.0021 179.8929 -0.0155 -0.0289 -179.9373 0.1619 -179.8266 -179.2873 0.7242 -179.9644 -0.0081 0.0336 179.9899 0.0204 -179.9681 179.9278 -0.0608 -0.043 179.9677 -179.9975 0.0132 0.0163 -179.9941 -179.9949 -0.0053 179.7789 -0.2479 -0.0108 179.9624 -179.7724 0.2613 -0.0018 -179.9681 0.0117 179.9985 -179.9619 0.0249 0.0131 -179.992 179.9799 -0.0251 179.9978 -0.0003 0.0111 -179.987 179.9897 -0.0122 -0.0052 179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 16844 LenP2D= 51774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00493 0.00527 0.00630 0.00903 0.01139 0.01302 0.01415 0.01484 0.01584 0.01656 0.01698 0.01734 0.01764 0.01812 0.01863 0.01930 0.01940 0.01947 0.01961 0.02024 0.02058 0.02074 0.02095 0.02103 0.02116 0.02129 0.02141 0.02146 0.02148 0.02158 0.02184 0.02270 0.02630 0.03119 0.03674 0.03990 0.04213 0.04624 0.04861 0.05008 0.05157 0.05549 0.05701 0.06142 0.06524 0.06842 0.07862 0.07884 0.07962 0.08079 0.08599 0.08710 0.09303 0.11954 0.12259 0.14159 0.14558 0.15873 0.15973 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16038 0.16110 0.16380 0.17995 0.18918 0.19165 0.20941 0.21302 0.21947 0.22009 0.22632 0.22871 0.23164 0.23479 0.24428 0.24787 0.24979 0.25002 0.25006 0.25558 0.26292 0.26498 0.27381 0.28156 0.28350 0.28882 0.29191 0.31383 0.31661 0.31802 0.32381 0.32533 0.32638 0.32786 0.32873 0.32987 0.32993 0.33126 0.33156 0.34021 0.34590 0.34654 0.34736 0.34747 0.34765 0.34801 0.34964 0.35062 0.36089 0.37452 0.38471 0.38942 0.39367 0.39488 0.40514 0.40865 0.41603 0.41657 0.42539 0.43494 0.43873 0.44435 0.45209 0.45962 0.46233 0.47837 0.48496 0.49922 0.50389 0.51721 0.53191 0.60449 RFO step: Lambda=-1.19530680D-07. 1 2 3 0.00177071 0.00000105 0.00000000 0.00000046 0.00000007 0.00000007 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 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 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-0.00005 0.00009 0.00007 0.00001 0.00004 -0.00002 0.00002 0.00005 0.00001 0.00007 0.00004 0.00006 0.00004 0.00002 0.00000 -0.00005 -0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 3.45375 2.79601 1.87078 2.81231 2.80806 1.95079 2.62615 2.54735 2.64603 2.67426 1.93068 2.93637 2.92972 2.09744 2.92851 2.09194 2.09228 2.92512 2.09828 2.09127 2.88163 2.09677 2.93242 2.09656 2.09382 2.08945 2.09623 2.73993 2.62417 2.73851 2.70483 2.73062 2.07081 2.70275 2.64518 2.07013 2.64268 2.06793 2.69849 2.06964 2.07050 2.69277 2.68899 2.66074 2.07452 2.66679 2.06104 2.66189 2.06660 2.65859 2.06763 1.89807 1.96817 1.90179 1.94531 2.05550 2.28781 1.99414 2.00123 1.97734 1.87526 1.87035 1.98052 1.88362 1.87098 1.92176 1.92278 1.89968 1.91990 1.92147 1.87768 1.94137 1.90664 1.91912 1.90421 1.92876 1.86185 1.84629 1.95341 1.89793 1.98337 1.85806 1.91997 1.92182 1.91237 1.92952 1.90719 1.92016 1.87202 1.98070 1.88910 1.88119 1.93666 1.90335 1.86882 2.11285 2.09919 2.07113 2.04589 2.16249 2.07480 2.09857 2.07660 2.10797 2.15077 2.05284 2.07957 2.10630 2.14449 2.03239 2.10857 2.09399 2.08062 2.10638 2.05277 2.12403 2.09730 2.09462 2.09126 2.09975 2.09429 2.08914 2.04209 2.16268 2.07842 2.11143 2.09547 2.07629 2.09286 2.07139 2.11894 2.07445 2.10355 2.10519 2.09193 2.09202 2.09924 2.07909 2.08682 2.11727 2.87348 -1.24100 0.88369 0.92673 3.12847 -1.14888 -1.24297 0.95877 2.96461 -0.92745 -3.08526 1.18224 1.21815 -0.93966 -2.95535 0.00383 -3.13700 -3.13835 0.00060 -0.00139 -3.14049 3.13639 -0.00271 -3.13903 0.00239 0.00639 -3.13538 -0.93550 -3.05610 1.17222 -3.08009 1.08250 -0.97237 1.13245 -0.98815 -3.04302 -1.17423 2.95910 0.84295 1.02562 -1.12423 3.04280 3.10354 0.95368 -1.16247 0.94840 -1.15468 3.09081 3.07072 0.96764 -1.07006 -1.14618 3.03392 0.99623 -0.94735 1.15082 -3.07276 1.15716 -3.02786 -0.96825 -3.08420 -0.98603 1.07358 2.79770 -0.35093 -1.39545 1.73912 0.68572 -2.46290 0.93565 3.06726 -1.16151 -1.16564 0.96597 3.02038 3.06661 -1.08497 0.96944 3.13188 -0.01508 -0.00279 3.13343 -3.12773 0.00360 0.00700 3.13833 -0.00275 3.13807 -3.13925 0.00157 -3.13617 0.00355 -0.00004 3.13969 -0.00616 3.13289 -3.13730 0.00174 3.13964 -0.00104 -0.00122 3.14127 -0.00186 3.13870 3.14158 -0.00104 -0.00067 -3.14070 3.13998 -0.00005 0.00223 -3.14092 -3.13833 0.00171 3.14061 -0.00101 -0.00082 3.14074 -3.14070 0.00061 0.00072 -3.14116 0.00025 -3.14155 -3.14132 0.00006 -0.00006 3.14146 -3.14136 0.00016 -3.14084 0.00043 0.00096 -3.14095 3.14074 -0.00053 -0.00078 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.007947 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655924e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 9 39 6 11 37 15 16 16 21 43 7 9 27 8 28 29 10 30 31 12 32 11 33 34 35 36 13 14 15 17 16 38 18 19 40 20 41 20 42 44 22 23 24 45 25 46 26 47 26 48 1.8277 1.4796 0.9899 1.4883 1.486 1.0323 1.3897 1.348 1.4002 1.4152 1.0217 1.5538 1.5503 1.1099 1.5497 1.107 1.1072 1.5479 1.1104 1.1066 1.5249 1.1096 1.5517 1.1094 1.108 1.1057 1.1093 1.4499 1.3886 1.4492 1.4314 1.445 1.0958 1.4303 1.3998 1.0955 1.3984 1.0943 1.428 1.0952 1.0957 1.425 1.4229 1.4081 1.0978 1.4112 1.0907 1.4086 1.0936 1.4069 1.0941 -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 = -0.0001|-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 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 9 6 6 11 15 16 16 21 3 3 3 7 7 9 6 6 6 8 8 28 7 7 7 10 10 30 2 2 2 6 6 12 8 8 8 11 11 33 3 3 3 10 10 35 9 9 13 12 12 15 12 12 16 4 4 13 4 4 5 13 13 19 15 15 20 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 11 37 37 16 21 43 43 7 9 27 9 27 27 8 28 29 28 29 29 10 30 31 30 31 31 6 12 32 12 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 15 17 17 16 38 38 13 18 18 5 14 14 19 40 40 20 41 41 20 42 42 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 24 25 25 108.7545 112.7701 108.9604 111.4523 117.7737 131.0757 114.2562 114.6678 113.2945 107.4384 107.1718 113.4719 107.9313 107.1919 110.1097 110.1648 108.8435 110.0078 110.092 107.5786 111.2321 109.245 109.955 109.103 110.5141 106.6726 105.7701 111.9121 108.7609 113.6335 106.4651 110.0131 110.1154 109.5692 110.556 109.2743 110.0172 107.254 113.4863 108.2316 107.7852 110.9658 109.0563 107.0734 121.0569 120.2716 118.6704 117.2189 123.9054 118.875 120.2366 118.983 120.7779 123.2287 117.6202 119.1511 120.6802 122.8703 116.4494 120.815 119.978 119.207 120.6861 117.6188 121.6951 120.1639 120.0117 119.8244 120.3087 119.9906 119.7007 117.0027 123.9114 119.0859 120.9758 120.0588 118.9654 119.9137 118.6802 121.4061 118.8531 120.5278 120.6191 119.8541 119.8669 120.279 119.1199 119.5627 121.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 39 39 39 11 11 11 37 37 37 6 6 6 37 37 37 16 16 15 15 21 21 43 43 16 16 43 43 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 2 2 6 6 32 32 8 8 8 33 33 33 34 34 34 9 9 14 14 9 9 13 13 12 12 17 17 12 12 15 15 12 12 38 38 4 4 13 13 13 13 40 40 15 15 41 41 17 17 42 42 5 5 23 23 5 5 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 15 15 16 16 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 12 32 7 9 27 7 9 27 10 35 36 10 35 36 13 18 5 14 4 14 4 14 22 23 22 23 8 28 29 8 28 29 8 28 29 2 12 32 2 12 32 2 12 32 10 30 31 10 30 31 10 30 31 11 33 34 11 33 34 11 33 34 13 14 13 14 13 14 3 35 36 3 35 36 3 35 36 15 17 15 17 16 38 16 38 4 18 4 18 19 40 19 40 4 5 4 5 20 41 20 41 20 42 20 42 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 1 25 1 25 1 24 1 164.6615 -71.1028 50.6471 53.0919 179.2335 -65.8476 -71.2132 54.9285 169.8473 -53.1288 -176.7625 67.7514 69.7965 -53.8372 -169.3233 0.2093 -179.7442 -179.8359 0.0361 -0.0566 -179.9365 179.7249 -0.155 -179.8611 0.1264 0.3581 -179.6544 -53.5995 -175.107 67.1646 -176.4649 62.0275 -55.7009 64.9017 -56.6059 -174.3343 -67.3788 169.4693 48.2129 58.6575 -64.4943 174.2492 177.7157 54.5639 -66.6925 54.3404 -66.1583 177.0946 175.9414 55.4427 -61.3044 -65.671 173.8303 57.0832 -54.2778 65.9394 -176.0587 66.3046 -173.4782 -55.4763 -176.7096 -56.4924 61.5095 160.3906 -19.9945 -79.8884 99.7265 39.3631 -141.022 53.6023 175.7298 -66.5598 -66.7928 55.3347 173.045 175.7026 -62.1699 55.5405 179.4584 -0.8352 -0.1625 179.5439 -179.2281 0.2059 0.3959 179.8299 -0.1472 179.8056 -179.869 0.0839 -179.701 0.1988 0.0008 179.9006 -0.3472 179.5299 -179.7709 0.1061 179.8902 -0.0595 -0.0652 179.985 -0.1051 179.837 179.9943 -0.0636 -0.0386 -179.9515 179.9091 -0.0038 0.1249 -179.962 -179.8173 0.0959 179.9399 -0.0605 -0.0482 179.9514 -179.946 0.0381 0.0413 -179.9746 0.016 -179.9973 -179.9837 0.0031 -0.0029 179.9938 -179.9865 0.0102 -179.9579 0.0238 0.0554 -179.9629 179.9512 -0.0304 -0.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.6971999999997 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.868127 0.000000 12.928836 2.961755 0.000000 6.892070 5.040526 6.517318 0.000000 5.927880 4.952535 7.108357 2.397546 0.000000 11.474786 2.388890 1.495795 5.139169 5.715491 0.000000 11.069545 2.755524 2.533549 5.388242 5.411789 1.542197 0.000000 12.102123 4.168196 2.962201 6.610284 6.694576 2.528284 1.533263 0.000000 10.770331 1.441906 2.452193 4.356205 4.927843 1.554170 2.563444 3.916205 0.000000 13.522695 4.528057 2.532274 7.754363 7.945310 2.936244 2.536145 1.534852 4.357452 0.000000 13.794283 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4.868760 6.664949 7.088483 8.119364 6.020160 9.255228 8.873797 4.639926 3.461798 4.811265 2.166616 3.938770 3.931112 1.094292 3.455462 2.182012 5.051123 6.453565 4.263688 7.101392 5.188764 6.545418 6.130908 6.311761 7.709487 7.733219 8.645424 6.174592 9.838655 10.014756 9.830108 8.560293 8.489277 5.882055 7.137562 5.026519 0.000000 12.073792 6.502296 5.971924 5.332297 7.502098 5.335314 6.493067 7.165899 5.082724 7.688500 6.701718 4.704673 3.453814 5.887594 3.944165 6.120644 2.166187 3.439257 1.095202 2.189571 8.350040 9.739776 8.092229 10.745888 9.278260 10.522626 4.491508 6.323292 7.322937 6.623426 8.100170 4.578815 8.460495 8.302741 7.381894 6.099625 6.738365 6.831199 6.655847 2.482115 4.358946 0.000000 6.510922 4.657500 6.927189 3.265017 1.021664 5.679153 5.188223 6.541418 4.880648 7.670575 7.947536 3.875828 4.690833 2.490054 4.388397 2.044479 6.111527 5.651730 7.042225 6.844753 2.062383 2.511848 3.375630 3.917886 4.515731 4.716025 6.120240 4.472039 4.919298 6.952939 6.572890 5.753897 7.603705 8.628633 8.831581 8.347638 6.817205 2.268502 4.684564 6.630614 5.817790 8.100293 0.000000 10.408618 7.697302 7.798754 4.576391 6.964160 6.798297 7.608596 8.412163 6.360390 9.286140 8.584821 5.394566 3.946157 6.140217 3.450932 5.766158 3.438796 2.165160 2.188611 1.095662 7.412409 8.835421 6.758860 9.582315 7.708090 9.066250 6.005437 7.085402 8.409338 7.838929 9.153330 6.148681 10.033049 9.929806 9.419963 8.037032 8.503907 7.224207 7.776454 4.336399 2.521125 2.515541 7.797687 0.000000 4.962710 6.798134 9.113905 4.934142 2.635742 7.882493 7.209870 8.423260 7.144398 9.606444 10.057707 6.134417 6.824151 4.755850 6.254558 4.028562 8.255510 7.315909 9.052813 8.635083 2.191498 1.097778 3.452891 2.164461 3.917245 3.416993 8.320373 6.443974 6.855677 8.849433 8.244036 8.015456 9.456330 10.501414 10.936553 10.484872 8.948102 4.478778 6.762066 8.853804 7.196065 10.137426 2.274274 9.475039 0.000000 4.990514 7.075939 8.736380 2.212912 2.744560 7.309083 7.193722 8.386586 6.536925 9.697540 9.715804 5.027147 4.684257 4.281251 3.384888 2.845562 5.865062 3.723194 6.043461 5.116092 2.168852 3.437140 1.090659 3.932101 2.187523 3.436405 7.179124 6.241113 7.461554 8.305918 8.586113 7.089773 10.012225 10.542106 10.717472 9.706115 9.000138 5.005412 7.061137 6.837507 3.174702 7.102458 3.744688 5.676766 4.346784 0.000000 2.929296 9.232026 11.487444 6.461368 4.598752 10.185821 9.502427 10.633431 9.456108 11.913482 12.399720 8.293107 8.723310 6.969901 7.851035 5.944694 10.127605 8.614679 10.697761 10.007168 3.457615 2.177806 3.935158 1.093570 3.444601 2.179252 10.499690 8.633988 9.242160 10.945937 10.386584 10.282021 11.822195 12.753388 13.322477 12.743443 11.386473 6.871252 9.159579 10.868635 8.194361 11.792010 4.605517 10.671919 2.495247 5.025671 0.000000 2.932065 9.458760 11.212703 4.737123 4.672021 9.770239 9.509883 10.624085 9.027056 12.008113 12.146473 7.530909 7.193988 6.672644 5.846368 5.230900 8.316198 5.894006 8.327049 7.211181 3.444973 3.913595 2.174053 3.443050 1.094114 2.174532 9.642029 8.502095 9.719268 10.531059 10.678340 9.599865 12.292135 12.807879 13.166246 12.133332 11.449595 7.242408 9.402472 9.321780 5.056519 9.332957 5.492990 7.521561 5.011320 2.524496 4.344847 0.000000 0.3323359 0.0757341 0.0659511 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= 285 286 287 287 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 16771 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1511.06024043993 -1511.15782470036 -0.097584260421 -1511.43426928048 -0.276444580124 -1511.42662760146 0.007641679023 -1511.48466072561 -0.058033124154 -1511.49129443327 -0.006633707657 -1511.49162953846 -0.000335105188 -1511.49171377295 -0.000084234491 -1511.49172500586 -0.000011232909 -1511.49176223869 -0.000037232837 -1511.49177388812 -0.000011649425 -1511.49176872485 0.000005163273 -1511.49177488581 -0.000006160960 -1511.49177507822 -0.000000192411 -1511.49177508004 -0.000000001821 -1511.49177508023 -0.000000000194 -1511.49177508021 0.000000000019 -1511.49177508031 -0.000000000093 -1511.49177508 18 1.505689822693e+03 -8.139425682306e+03 2.822458166606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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. -1.40205856e+00 7.32989528e-01 5.19463471e-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 17 8 7 7 7 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 0.046595098 -0.002602071 -0.010242022 -0.005490973 0.020617207 0.006599986 -0.000628581 -0.001041383 -0.008069669 0.004040602 0.000015479 -0.000611511 0.001126932 -0.010977215 -0.003471182 -0.004055093 -0.010392796 0.007069910 0.007167886 0.003810198 0.001212566 0.002061980 0.003981688 -0.006735354 0.001137827 -0.008916691 -0.004980699 -0.004653269 0.002798274 -0.003794456 -0.007391976 -0.004618388 0.004825390 -0.013813407 -0.007184329 0.003693833 -0.004072461 -0.002863336 -0.000325330 0.016813155 0.003613724 -0.002507171 0.014724592 -0.000693454 -0.003358078 -0.000633104 0.006979602 0.001598857 -0.006983801 0.017762855 0.006352100 0.012668411 0.015843370 0.001706234 0.001373045 -0.017643370 -0.004915136 -0.013362737 -0.015359268 -0.001373883 -0.018189926 0.010688246 0.006499076 -0.002419844 -0.002056774 0.000037305 -0.007644785 -0.016049475 -0.002157113 0.002420424 0.007430176 0.001318090 0.002909561 -0.002033685 -0.001100739 -0.022191397 -0.000192662 0.004513031 -0.001228998 0.006705177 0.005875545 0.000911833 -0.001051789 -0.002084096 -0.002577275 -0.002377905 -0.000558917 -0.000626707 -0.002000199 -0.000457568 0.000470476 0.000521702 -0.000335093 -0.000293170 0.000412215 -0.009404591 0.000592376 0.000373464 0.002908805 -0.001486940 -0.000416496 -0.001934062 0.002189623 -0.000303239 -0.001012927 0.001573706 0.001853730 0.001222741 0.001230488 0.000904644 0.002986803 -0.000987175 0.002555756 0.001523946 0.003357859 -0.001744293 0.008133419 -0.002812343 -0.000633386 0.000202967 0.002387600 0.000501618 -0.000361610 -0.004018319 -0.002271246 0.000291264 0.000085839 -0.002207400 -0.000543059 0.001384472 -0.003337053 -0.001184704 -0.003338725 0.005034054 0.001851717 -0.001347607 0.006471756 0.001677310 0.001894904 0.001688298 -0.000004253 0.001129927 -0.001595331 -0.000577672 0.046595098 0.007394859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1511.50391181477 -1511.50394723747 -0.000035422697 -1511.50394622667 0.000001010803 -1511.50394767964 -0.000001452975 -1511.50394771565 -0.000000036009 -1511.50394773102 -0.000000015375 -1511.50394773222 -0.000000001201 -1511.50394773225 -0.000000000024 -1511.50394773226 -0.000000000010 -1511.50394773 9 1.504894556367e+03 -8.095552169993e+03 2.800891614028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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 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 -100.694997 -18.778428 -14.047012 -13.994378 -13.974933 -9.989607 -9.967177 -9.961178 -9.958441 -9.947303 -9.936821 -9.931515 -9.926193 -9.920820 -9.920028 -9.919099 -9.915403 -9.914782 -9.914706 -9.913986 -9.912155 -9.907032 -9.904067 -9.892097 -9.889121 -9.887159 -9.174013 -6.999711 -6.986030 -6.985804 -0.946224 -0.905783 -0.852328 -0.826563 -0.801117 -0.776840 -0.757061 -0.748342 -0.704429 -0.698664 -0.691533 -0.686907 -0.677159 -0.658064 -0.633236 -0.592621 -0.583922 -0.566993 -0.563970 -0.550951 -0.543672 -0.525185 -0.512803 -0.503591 -0.495999 -0.470130 -0.464063 -0.459542 -0.434712 -0.433143 -0.417405 -0.413097 -0.407940 -0.402859 -0.399259 -0.396390 -0.392080 -0.387489 -0.385186 -0.384832 -0.379037 -0.374048 -0.358680 -0.348538 -0.339806 -0.338082 -0.332686 -0.327908 -0.322618 -0.319581 -0.315152 -0.308932 -0.302285 -0.298001 -0.291705 -0.283133 -0.274684 -0.267964 -0.264164 -0.262012 -0.240759 -0.235272 -0.230778 -0.213481 -0.212981 -0.181072 -0.166443 -0.085221 -0.053947 -0.046144 -0.027772 -0.016915 -0.008091 0.025148 0.039547 0.043376 0.079355 0.084286 0.096224 0.098811 0.100831 0.103806 0.107062 0.112804 0.115590 0.121967 0.123001 0.129999 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74383 1.22403 0.97451 1.01049 1.08629 0.92856 1.78281 1.80315 1.80166 0.22891 0.22738 0.22798 0.66892 0.92738 0.90318 0.59058 0.97474 0.96731 1.13234 0.85946 0.94110 0.93431 1.31151 1.09712 1.02934 0.50451 0.39573 0.26563 1.15940 0.83092 0.83798 0.76271 0.91608 1.14946 0.96906 0.09466 0.34886 0.18791 1.15965 0.83036 0.87453 0.76528 1.10527 0.93471 0.91539 0.26312 -0.05420 0.29292 1.15907 0.83117 0.81530 0.77220 0.97354 0.99495 1.16341 0.13672 0.18668 0.44727 1.17438 0.81401 0.73077 0.57289 0.80007 0.91063 0.87344 0.02529 0.18421 0.02695 1.17428 0.81422 0.72080 0.62889 0.89333 0.88771 0.88328 0.14962 0.14560 0.10949 1.17430 0.81424 0.72168 0.63281 0.85737 0.91425 0.87998 0.06889 0.20635 0.14330 1.17442 0.81389 0.72975 0.70739 0.91049 0.78716 0.85654 0.11761 0.07126 0.12853 1.17431 0.81428 0.72473 0.60744 0.87639 0.88117 0.89608 0.11508 0.13995 0.13848 1.17434 0.81426 0.73077 0.63605 0.86887 0.90166 0.85552 0.14163 0.17880 0.16856 1.17440 0.81377 0.75487 0.40742 0.91085 0.90871 0.76143 -0.15313 -0.14979 0.15416 1.17429 0.81375 0.74607 0.49580 0.91031 0.90301 0.80970 -0.17963 -0.07095 0.18551 1.17428 0.81394 0.73953 0.60269 0.90105 0.93611 0.80849 0.08641 0.25625 0.27023 1.17438 0.81378 0.76376 0.39782 0.87648 0.90830 0.79368 0.15554 -0.04094 0.19075 1.17436 0.81407 0.77196 0.25859 0.88154 0.86837 0.81174 0.09320 -0.02837 0.17411 1.17436 0.81398 0.75020 0.56865 0.92808 0.91122 0.77983 0.17067 0.05740 0.24272 1.17438 0.81400 0.75379 0.54854 0.94010 0.89921 0.77436 0.13265 0.06898 0.23003 1.17439 0.81411 0.75191 0.54547 0.91679 0.91717 0.77484 0.07735 0.08930 0.22202 1.17442 0.81413 0.75593 0.54454 0.90599 0.93002 0.76572 -0.02982 0.13651 0.22921 1.17439 0.81412 0.76530 0.31271 0.81386 0.94278 0.81590 -0.06826 -0.17383 0.15776 1.17433 0.81411 0.74662 0.55320 0.90945 0.90492 0.81357 0.12725 0.14907 0.26165 1.17435 0.81405 0.75380 0.54409 0.91966 0.92741 0.77848 0.02016 0.16861 0.21231 1.17438 0.81411 0.75393 0.51158 0.91448 0.91603 0.78638 0.04020 0.07867 0.19858 1.17438 0.81406 0.75276 0.53545 0.91180 0.91750 0.78592 0.00427 0.08452 0.22936 1.17448 0.81402 0.74779 0.64674 0.74736 0.94373 0.84681 -0.03233 0.00570 0.22460 0.51682 0.24252 0.51443 0.27351 0.51065 0.27064 0.51298 0.29342 0.51526 0.27132 0.51286 0.24842 0.51300 0.29184 0.51324 0.29164 0.51663 0.26315 0.51489 0.28226 0.50111 0.23298 0.51012 0.22304 0.48731 0.16375 0.51681 0.23724 0.51327 0.23086 0.51580 0.25431 0.49928 0.19292 0.51552 0.25330 0.51523 0.26230 0.50324 0.17458 0.51203 0.23542 0.51175 0.23794 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 Cl O N N N 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 -0.071698 -0.471049 -0.257025 -0.087023 -0.480320 -0.112635 -0.407207 -0.413164 -0.297040 -0.367900 -0.470462 0.417313 0.212145 -0.589002 -0.033557 0.180444 -0.397109 -0.336039 -0.283352 -0.226649 0.445286 -0.454179 -0.312918 -0.188343 -0.210037 -0.118898 0.240657 0.212058 0.218711 0.193598 0.213423 0.238716 0.195156 0.195124 0.220221 0.202847 0.265909 0.266840 0.348943 0.245956 0.255872 0.229886 0.307799 0.231181 0.222471 0.322186 0.252545 0.250316 0.00000 -1.59591494e+00 5.80580324e-01 5.33358582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0564 1.4757 1.3557 4.5244 -185.2049 -143.4916 -158.7311 0.7862 4.7835 6.7245 -22.7290 18.9843 3.7448 0.7862 4.7835 6.7245 -356.2088 -71.5003 48.0676 -20.4147 -15.1092 7.7701 -64.8424 -4.7779 -0.0746 19.4089 -18193.9279 -3239.9997 -806.4214 -368.6184 445.4500 45.5112 162.6854 126.8185 88.8665 -3089.8718 -2948.3057 -775.2914 108.2457 76.5426 -76.6006 0 -1511.5039477 5.525E-9 2.31E-5 -16.8984909,14.1143599,2.784131,0.5845244,3.5563866,4.9994748 C01 [X(C21H22Cl1N3O1)] -1.5959149 0.5805803 0.5333586 @ -0.000008544 0.000000552 0.000003473 -0.000048917 0.000006005 0.000010740 0.000018359 0.000002346 -0.000020295 0.000009582 0.000008376 -0.000015478 0.000007319 -0.000047089 -0.000035478 -0.000024069 -0.000057041 0.000028483 0.000039451 0.000018643 0.000018245 0.000004819 -0.000011538 -0.000030030 0.000027596 0.000063183 -0.000076871 -0.000013834 0.000028872 -0.000012519 -0.000020404 -0.000011035 0.000019160 -0.000015560 -0.000024514 0.000024990 0.000006651 -0.000027993 -0.000035980 0.000019262 -0.000014233 0.000000738 -0.000004146 -0.000005281 0.000003509 0.000028706 0.000000884 0.000034499 0.000000294 0.000038831 0.000013967 -0.000018066 0.000009380 0.000006531 0.000032115 0.000005245 -0.000004593 -0.000008528 -0.000012441 -0.000002736 -0.000046587 0.000030361 0.000030840 0.000058231 -0.000009007 -0.000010261 0.000035206 -0.000028020 -0.000019778 -0.000090048 -0.000011561 0.000014907 -0.000051085 0.000054071 0.000025091 0.000061393 -0.000027826 -0.000018297 -0.000020217 0.000016314 -0.000016904 0.000000746 -0.000005294 -0.000008764 -0.000010378 -0.000016190 -0.000005745 -0.000001477 -0.000000968 0.000010811 -0.000004595 0.000009593 0.000001911 -0.000004746 -0.000004395 0.000002499 0.000004860 -0.000005527 0.000008320 0.000001779 -0.000005212 -0.000006870 0.000002791 0.000005902 -0.000010395 0.000014633 0.000002371 0.000002405 -0.000011080 0.000011517 0.000011656 -0.000007735 0.000002240 -0.000016836 0.000017378 -0.000016847 0.000069173 -0.000001074 0.000005741 0.000008404 0.000007291 0.000008759 -0.000000419 0.000001030 -0.000006368 -0.000001898 0.000000548 0.000011894 -0.000005353 -0.000006822 0.000001077 0.000000828 0.000003917 0.000008242 0.000002910 0.000000607 0.000001721 0.000001792 0.000007564 0.000012515 0.000003695 0.000005785 -0.000016256 -0.000004080 345.6971999999997 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291979 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.6971999999997 0 1 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3680.inp" -scrdir="/scratch/" chk=000291979-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291979 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000490 0.000079 0.065547 0.024635 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.348699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2278.2620882240 312 724 312 97 97 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.6971999999997 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.052814 0.000000 13.094331 2.870642 0.000000 7.063201 5.125831 6.608339 0.000000 6.061791 5.008099 7.109968 2.388309 0.000000 11.682673 2.416475 1.488251 5.215621 5.770295 0.000000 11.164301 2.925600 2.541281 5.344989 5.416230 1.553795 0.000000 12.257622 4.308382 2.963393 6.617779 6.760809 2.543929 1.549688 0.000000 10.944080 1.479552 2.449745 4.401231 4.944803 1.550317 2.595510 3.947509 0.000000 13.648248 4.566060 2.540457 7.800820 7.962633 2.957941 2.556358 1.547907 4.385528 0.000000 14.006522 4.211650 1.485967 7.647347 8.142004 2.476860 2.955717 2.540880 3.808981 1.551748 0.000000 9.558619 2.489611 3.829788 2.876672 3.698720 2.573728 3.162158 4.589983 1.524861 5.417628 5.037046 0.000000 9.554028 3.823571 4.579616 2.497699 4.210711 3.364194 4.124832 5.336038 2.590096 6.207405 5.671941 1.449907 0.000000 8.431064 2.817864 4.771705 2.453445 2.418886 3.483236 3.515213 5.009979 2.527527 5.999375 5.918295 1.388647 2.441827 0.000000 8.351132 4.940493 5.956536 1.389697 3.642519 4.643380 5.109414 6.300366 3.891050 7.361389 6.984016 2.474756 1.449165 2.779867 0.000000 7.105148 4.250778 6.103383 1.348007 1.400243 4.732516 4.656214 6.040192 3.860528 7.195365 7.179631 2.457064 2.812029 1.444970 2.343980 0.000000 10.820228 4.450348 4.446635 3.775906 5.639900 3.533229 4.637930 5.603778 3.037374 6.252570 5.434322 2.542908 1.431362 3.779591 2.480366 4.240125 0.000000 8.652952 6.241184 6.940119 2.412432 4.800728 5.703184 6.267837 7.303666 5.072010 8.350067 7.875842 3.786078 2.482933 4.210077 1.430252 3.638509 2.837071 0.000000 11.026931 5.841733 5.692623 4.237408 6.418866 4.833090 5.874142 6.701038 4.437027 7.383631 6.539555 3.812027 2.461881 4.901928 2.849002 5.044755 1.399762 2.451603 0.000000 10.016443 6.614313 6.832519 3.701112 6.064194 5.782078 6.590304 7.478257 5.289684 8.361344 7.688048 4.298939 2.850535 5.074037 2.458201 4.801030 2.450959 1.398447 1.427983 0.000000 4.648891 6.418945 8.488331 3.019331 1.415188 7.115699 6.705964 7.967820 6.321708 9.246241 9.480631 5.001710 5.282376 3.796721 4.405876 2.562711 6.675766 5.283295 7.254868 6.650796 0.000000 4.107793 7.160190 9.377871 4.421940 2.421657 8.061732 7.482326 8.700647 7.299292 9.959914 10.336437 6.115466 6.579072 4.798976 5.799724 3.781525 7.995444 6.708224 8.645077 8.073948 1.424951 0.000000 4.121127 7.323117 9.184868 2.943146 2.504891 7.763033 7.485489 8.691780 6.983255 10.020900 10.161784 5.528914 5.433124 4.553704 4.257702 3.131609 6.710217 4.765242 7.016779 6.163264 1.422940 2.454909 0.000000 2.798249 8.560711 10.750043 5.425137 3.726676 9.407813 8.810011 9.973965 8.658237 11.279231 11.685341 7.417137 7.746997 6.140131 6.813343 5.011415 9.134483 7.535371 9.653502 8.930259 2.465445 1.408059 2.841596 0.000000 2.803022 8.696667 10.582103 4.301512 3.775385 9.152663 8.811871 9.965727 8.392771 11.333085 11.531331 6.939932 6.799197 5.947963 5.557238 4.536980 8.032725 5.870138 8.226372 7.247319 2.453408 2.819501 1.411236 2.454275 0.000000 1.827684 9.229249 11.279246 5.357713 4.234398 9.878001 9.389288 10.534524 9.123649 11.894971 12.216029 7.754160 7.823669 6.606692 6.693367 5.297405 9.133293 7.159553 9.451474 8.551258 2.821207 2.425069 2.438751 1.408587 1.406864 0.000000 11.748138 3.371868 2.102907 5.075048 6.037070 1.109929 2.169828 2.797484 2.156997 3.347710 2.744097 2.748940 3.041913 3.837345 4.292109 4.871006 2.915568 5.142672 4.063032 5.052592 7.297946 8.365380 7.757554 9.652804 9.130622 9.976912 0.000000 10.174465 3.353244 3.485561 4.520862 4.594767 2.196724 1.106997 2.191092 2.869327 3.514693 3.949366 2.857613 3.703297 2.971721 4.430796 3.872227 4.439942 5.592267 5.581193 6.078460 5.805289 6.622481 6.523842 7.906162 7.822382 8.420843 2.484415 0.000000 11.148540 2.529409 2.846840 5.700783 5.346154 2.179793 1.107208 2.192331 2.799311 2.851317 3.380324 3.480798 4.694502 3.552709 5.649505 4.788016 5.350747 6.923803 6.662706 7.354464 6.667450 7.279120 7.619976 8.640234 8.928409 9.367102 3.080924 1.786532 0.000000 12.335210 4.956706 3.361429 6.549979 7.018891 2.827246 2.183752 1.110366 4.280871 2.180345 2.823656 4.745305 5.197338 5.305380 6.097054 6.187781 5.300373 6.925837 6.229824 6.985111 8.155739 9.000654 8.714177 10.220711 9.968869 10.645442 2.624763 2.491646 3.101527 0.000000 12.103541 4.945514 3.975075 7.015391 6.869939 3.507405 2.190151 1.106645 4.770939 2.195738 3.508665 5.261985 6.072573 5.428369 6.884043 6.348203 6.496035 7.921182 7.572143 8.225057 7.990842 8.581168 8.779090 9.805998 9.978959 10.432683 3.809831 2.538337 2.512626 1.778386 0.000000 11.649092 2.115703 2.544507 4.907667 5.740348 2.147029 3.514256 4.685974 1.109569 4.882745 3.968040 2.171272 2.768312 3.354589 4.167223 4.570186 2.758106 5.157836 4.097706 5.132770 7.078534 8.118645 7.629455 9.452982 9.035892 9.843580 2.484432 3.874104 3.769131 4.914930 5.617076 0.000000 13.754384 4.401639 2.851356 8.157108 8.029316 3.383369 2.846412 2.185701 4.586805 1.109441 2.185253 5.704187 6.690040 6.127017 7.845296 7.392115 6.871890 8.947879 8.096638 9.058774 9.334689 9.923925 10.238408 11.263916 11.541897 11.995877 4.045488 3.860155 2.694339 3.095911 2.508884 5.135268 0.000000 14.446684 5.672888 3.483893 8.691150 8.901658 3.954896 3.520480 2.197287 5.435161 1.107995 2.193773 6.417171 7.101863 7.010908 8.219873 8.145095 7.051761 9.123372 8.081996 9.064228 10.141480 10.843990 10.877133 12.130591 12.160332 12.724993 4.157152 4.360462 3.869815 2.496974 2.555234 5.881638 1.785420 0.000000 15.004031 4.784829 2.111573 8.618862 9.075130 3.414920 3.953386 3.510102 4.560560 2.204163 1.105700 5.911818 6.565701 6.808877 7.928195 8.124284 6.236341 8.805779 7.319959 8.545152 10.439440 11.264546 11.156655 12.632193 12.536515 13.202339 3.737436 4.993413 4.196471 3.843486 4.365518 4.555924 2.507087 2.561157 0.000000 14.150852 4.872202 2.108454 7.636373 8.416124 2.768580 3.377102 2.825554 4.151911 2.182302 1.109280 5.202013 5.561509 6.210200 6.835781 7.354295 5.117935 7.557471 6.053010 7.224150 9.703832 10.659076 10.245627 11.969449 11.603025 12.384719 2.570437 4.184856 4.068337 2.655261 3.840101 4.207506 3.094355 2.491313 1.781371 0.000000 13.172870 2.443814 1.032292 6.915342 7.128784 2.068540 2.834934 3.407698 2.591805 2.857280 2.096601 4.074410 5.048728 4.832413 6.403819 6.245533 5.085423 7.498658 6.400715 7.499327 8.536022 9.315976 9.356350 10.713290 10.748419 11.348683 2.957057 3.829873 2.726659 4.051064 4.264941 2.737338 2.756266 3.855528 2.390982 2.980536 0.000000 8.677508 2.419883 4.722362 3.434109 2.647863 3.586818 3.364321 4.875270 2.712092 5.773800 5.846898 2.145661 3.437392 1.095823 3.875313 2.215691 4.680021 5.305406 5.891397 6.150986 4.054387 4.772306 5.072387 6.172273 6.404869 6.855758 4.209739 2.981422 3.063689 5.386473 5.174695 3.649240 5.708728 6.814803 6.671287 6.319881 4.575319 0.000000 10.968105 0.989915 3.642100 5.177122 5.025785 3.275157 3.891534 5.294967 2.027512 5.515877 5.052132 2.761007 4.002220 2.990606 5.034115 4.316789 4.646889 6.311458 5.987481 6.709669 6.396168 7.117308 7.291828 8.496885 8.642768 9.161544 4.127195 4.218126 3.479845 5.912982 5.925541 2.318656 5.315061 6.619554 5.532936 5.689900 3.159409 2.623540 0.000000 11.743913 4.107864 3.634725 4.681453 6.299584 3.025130 4.370167 5.232213 2.695555 5.631178 4.624031 2.799111 2.194487 4.172318 3.477585 4.924983 1.095457 3.932403 2.157739 3.439746 7.449751 8.705812 7.622884 9.914683 8.978341 10.018144 2.437315 4.438523 5.065971 4.983015 6.224448 2.156860 6.246712 6.420605 5.325865 4.314319 4.309099 4.896989 4.360391 0.000000 7.909376 7.100465 7.955325 2.595058 4.868760 6.664949 7.088484 8.119364 6.020160 9.255228 8.873798 4.639926 3.461798 4.811265 2.166616 3.938771 3.931111 1.094292 3.455462 2.182011 5.051123 6.453565 4.263689 7.101392 5.188764 6.545417 6.130908 6.311761 7.709487 7.733219 8.645425 6.174591 9.838655 10.014756 9.830108 8.560293 8.489277 5.882055 7.137562 5.026519 0.000000 12.073792 6.502295 5.971924 5.332297 7.502098 5.335314 6.493067 7.165898 5.082724 7.688499 6.701718 4.704672 3.453814 5.887594 3.944166 6.120644 2.166187 3.439257 1.095202 2.189572 8.350040 9.739776 8.092229 10.745888 9.278261 10.522626 4.491508 6.323291 7.322937 6.623426 8.100170 4.578815 8.460494 8.302740 7.381893 6.099625 6.738364 6.831199 6.655846 2.482115 4.358946 0.000000 6.510922 4.657501 6.927189 3.265017 1.021664 5.679154 5.188224 6.541418 4.880649 7.670576 7.947536 3.875828 4.690833 2.490055 4.388396 2.044479 6.111527 5.651730 7.042225 6.844752 2.062382 2.511847 3.375630 3.917885 4.515731 4.716024 6.120240 4.472040 4.919299 6.952939 6.572890 5.753897 7.603705 8.628634 8.831581 8.347639 6.817205 2.268502 4.684564 6.630614 5.817790 8.100293 0.000000 10.408617 7.697302 7.798754 4.576391 6.964160 6.798297 7.608596 8.412162 6.360391 9.286140 8.584822 5.394567 3.946158 6.140217 3.450932 5.766158 3.438796 2.165160 2.188611 1.095662 7.412409 8.835421 6.758860 9.582315 7.708090 9.066249 6.005437 7.085402 8.409339 7.838929 9.153331 6.148681 10.033049 9.929806 9.419963 8.037033 8.503907 7.224208 7.776454 4.336399 2.521124 2.515543 7.797687 0.000000 4.962710 6.798135 9.113905 4.934142 2.635742 7.882494 7.209870 8.423260 7.144399 9.606445 10.057707 6.134418 6.824151 4.755851 6.254557 4.028562 8.255510 7.315910 9.052813 8.635083 2.191498 1.097778 3.452891 2.164461 3.917246 3.416994 8.320373 6.443974 6.855677 8.849433 8.244036 8.015456 9.456330 10.501414 10.936553 10.484873 8.948102 4.478777 6.762065 8.853804 7.196065 10.137426 2.274274 9.475039 0.000000 4.990514 7.075939 8.736380 2.212912 2.744560 7.309083 7.193722 8.386586 6.536926 9.697540 9.715804 5.027147 4.684257 4.281251 3.384888 2.845562 5.865062 3.723194 6.043461 5.116092 2.168852 3.437140 1.090660 3.932101 2.187523 3.436404 7.179123 6.241113 7.461554 8.305918 8.586112 7.089773 10.012225 10.542106 10.717472 9.706116 9.000138 5.005411 7.061137 6.837507 3.174702 7.102458 3.744687 5.676766 4.346784 0.000000 2.929296 9.232026 11.487444 6.461367 4.598751 10.185821 9.502427 10.633430 9.456108 11.913482 12.399720 8.293107 8.723310 6.969901 7.851034 5.944694 10.127605 8.614678 10.697760 10.007168 3.457615 2.177806 3.935157 1.093570 3.444600 2.179252 10.499689 8.633988 9.242160 10.945936 10.386583 10.282020 11.822194 12.753387 13.322476 12.743443 11.386472 6.871251 9.159578 10.868634 8.194361 11.792010 4.605517 10.671918 2.495247 5.025671 0.000000 2.932065 9.458760 11.212702 4.737123 4.672021 9.770238 9.509883 10.624085 9.027056 12.008113 12.146473 7.530909 7.193988 6.672644 5.846367 5.230900 8.316198 5.894005 8.327049 7.211180 3.444974 3.913595 2.174052 3.443049 1.094114 2.174532 9.642028 8.502095 9.719268 10.531058 10.678340 9.599865 12.292135 12.807879 13.166246 12.133332 11.449595 7.242408 9.402472 9.321780 5.056519 9.332957 5.492989 7.521560 5.011320 2.524496 4.344846 0.000000 C21H22ClN3O 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 0 345.6971999999997 AuxInfo=1/0/N:19,20,8,10,17,18,7,24,25,22,23,11,14,26,21,13,12,15,6,16,9,1,3,5,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2/rA:48ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s4s5s14;s13;s15;s17;s18s19;s5;s21;s21;s22;s23;s1s24s25;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s17;s18;s19;s5;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3323359 0.0757341 0.0659511 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= 20910 NPrTT= 105722 LenC2= 16771 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 285 285 285 286 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1511.09534440400 -1511.17975316664 -0.084408762636 -1511.44358983414 -0.263836667501 -1511.43542641490 0.008163419235 -1511.49633358995 -0.060907175045 -1511.50333305446 -0.006999464507 -1511.50370735475 -0.000374300295 -1511.50379310483 -0.000085750082 -1511.50380773397 -0.000014629136 -1511.50391065116 -0.000102917193 -1511.50392175113 -0.000011099968 -1511.50391561614 0.000006134989 -1511.50392305970 -0.000007443556 -1511.50392329248 -0.000000232785 -1511.50392329461 -0.000000002123 -1511.50392329489 -0.000000000280 -1511.50392329495 -0.000000000062 -1511.50392329495 -0.000000000004 -1511.50392329 18 1.504894712091e+03 -8.095552609794e+03 2.800891886184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 402653184 MDV= 402452543 LenX= 402452543 LenY= 402354758 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652388 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 9.04D+02 1.67D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.74D+02 2.45D+00. 144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 8.15D-01 1.51D-01. 144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.01D-03 5.74D-03. 99 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.78D-07 3.60D-05. 10 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.74D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.78D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.432 47.181 292.810 15.232 -30.906 152.940 700.482 109.704 608.389 44.454 -106.519 262.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9152.300S 2018-04-10T14:28:20.000+02:00 -100.69500 -18.77843 -14.04701 -13.99438 -13.97493 -9.98960 -9.96717 -9.96118 -9.95844 -9.94730 -9.93681 -9.93151 -9.92619 -9.92082 -9.92003 -9.91910 -9.91540 -9.91479 -9.91470 -9.91398 -9.91215 -9.90703 -9.90407 -9.89209 -9.88913 -9.88715 -9.17401 -6.99971 -6.98603 -6.98580 -0.94623 -0.90578 -0.85233 -0.82656 -0.80112 -0.77684 -0.75706 -0.74834 -0.70442 -0.69866 -0.69153 -0.68691 -0.67716 -0.65806 -0.63324 -0.59262 -0.58392 -0.56699 -0.56397 -0.55095 -0.54367 -0.52519 -0.51280 -0.50359 -0.49600 -0.47013 -0.46406 -0.45954 -0.43471 -0.43314 -0.41740 -0.41310 -0.40794 -0.40286 -0.39925 -0.39639 -0.39208 -0.38749 -0.38519 -0.38483 -0.37904 -0.37405 -0.35868 -0.34854 -0.33981 -0.33808 -0.33268 -0.32790 -0.32262 -0.31958 -0.31515 -0.30893 -0.30228 -0.29800 -0.29170 -0.28313 -0.27468 -0.26796 -0.26416 -0.26201 -0.24076 -0.23527 -0.23078 -0.21348 -0.21298 -0.18107 -0.16644 -0.08522 -0.05394 -0.04614 -0.02777 -0.01691 -0.00809 0.02515 0.03955 0.04338 0.07936 0.08429 0.09622 0.09881 0.10083 0.10381 0.10707 0.11281 0.11559 0.12197 0.12301 0.13000 0.13284 0.13578 0.13769 0.14368 0.14712 0.15004 0.15694 0.16278 0.16498 0.17094 0.17432 0.18089 0.18552 0.19483 0.19825 0.20358 0.20458 0.21182 0.21441 0.21711 0.22492 0.22815 0.23097 0.23805 0.24048 0.24236 0.24836 0.25563 0.26565 0.26839 0.27483 0.27812 0.28268 0.28663 0.29360 0.29660 0.30262 0.30648 0.30984 0.31434 0.31837 0.32659 0.33404 0.33772 0.34122 0.34426 0.34588 0.35083 0.35417 0.35755 0.36287 0.36708 0.36896 0.37347 0.37983 0.38177 0.38447 0.38937 0.39677 0.40000 0.40049 0.40338 0.40545 0.40955 0.41550 0.41757 0.42288 0.42851 0.43631 0.44179 0.45261 0.45769 0.46240 0.46471 0.47100 0.47751 0.48868 0.49723 0.50795 0.51055 0.51735 0.52806 0.54307 0.55713 0.55817 0.56865 0.57956 0.58943 0.59669 0.60003 0.61435 0.62045 0.62740 0.63018 0.63153 0.64491 0.66088 0.67109 0.68343 0.68916 0.69548 0.69842 0.70917 0.72060 0.74333 0.75110 0.76955 0.78071 0.79793 0.81092 0.82255 0.82568 0.85398 0.86137 0.87292 0.87752 0.90147 0.90605 0.90896 0.92865 0.93896 0.94302 0.95474 0.97154 0.97496 0.97769 0.98902 0.99742 1.00812 1.01112 1.02280 1.03618 1.04996 1.06243 1.06560 1.09918 1.10355 1.10953 1.11244 1.13866 1.14376 1.14571 1.15232 1.17394 1.18369 1.18886 1.20001 1.22094 1.24830 1.26369 1.28857 1.30259 1.31028 1.35193 1.36652 1.38776 1.42190 1.44885 1.46665 1.47632 1.50407 1.57246 1.59231 1.74240 5.88258 5.91408 5.91771 8.81393 22.27415 22.32973 22.47540 22.48942 22.52743 22.54574 22.56648 22.57808 22.59055 22.60782 22.62080 22.62841 22.64787 22.67594 22.68276 22.68593 22.69067 22.70837 22.75647 22.77304 22.78899 31.51521 31.53705 31.58151 41.52133 217.71531 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 Cl O N N N 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 -0.071703 -0.471105 -0.256954 -0.087088 -0.480380 -0.112933 -0.407225 -0.412923 -0.296770 -0.368191 -0.470398 0.417199 0.212215 -0.588957 -0.033493 0.180601 -0.397125 -0.336025 -0.283358 -0.226678 0.445243 -0.454159 -0.312935 -0.188342 -0.210044 -0.118895 0.240725 0.212054 0.218713 0.193560 0.213387 0.238666 0.195231 0.195161 0.220216 0.202853 0.265914 0.266797 0.348945 0.245940 0.255867 0.229882 0.307795 0.231196 0.222461 0.322199 0.252546 0.250316 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C -0.071703 -0.122160 0.008960 -0.087088 -0.172585 0.127791 0.023542 -0.005977 -0.058104 0.022201 -0.047329 0.417199 0.212215 -0.322160 -0.033493 0.180601 -0.151185 -0.080159 -0.053476 0.004518 0.445243 -0.231698 0.009264 0.064204 0.040272 -0.118895 0.00000 1.60440198e+00 -5.77036063e-01 5.11506678e-01 4.27432268e+02 4.71811550e+01 2.92810000e+02 1.52319159e+01 -3.09057441e+01 1.52939523e+02 -8.5405 -4.5795 -0.0015 -0.0013 0.0008 4.9870 22.1575 31.8267 41.6443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7865 31.6578 41.6324 46.4315 54.5384 65.4574 94.4665 116.7787 139.6378 146.0071 170.2413 190.4098 209.9671 217.8694 233.3812 265.8685 277.5271 296.5238 307.2438 314.7220 331.0724 333.8466 358.4261 402.4780 413.7389 419.4040 437.7492 449.1505 477.9552 501.1223 518.4291 527.1058 543.0660 545.8138 585.3914 604.5829 618.5269 626.6693 662.9152 680.5084 686.0619 703.1018 729.2717 741.1998 767.8900 774.6593 791.4659 799.2441 809.5526 820.3168 832.5934 842.6698 845.1283 876.3812 886.9136 890.4255 902.6868 932.0968 932.6770 941.3772 956.0179 959.6604 986.0471 991.1101 992.4524 994.1766 1029.6973 1036.5570 1052.5538 1060.6873 1071.3722 1073.9737 1105.0746 1108.8458 1115.2047 1131.7112 1155.8226 1172.4844 1180.9699 1187.2098 1196.3672 1214.4233 1242.4508 1252.1946 1257.3283 1263.6670 1268.2685 1288.5932 1298.6248 1301.6017 1304.9678 1326.2061 1333.1634 1340.4426 1341.6911 1352.3056 1359.3901 1374.4349 1384.8822 1403.4435 1409.6426 1418.2500 1440.1303 1455.1358 1458.9510 1464.5584 1465.9104 1472.0187 1480.2700 1502.4877 1529.1646 1559.5540 1597.6859 1601.3729 1613.7949 1619.0306 2963.7160 2967.4368 2969.7372 2973.3970 2980.3323 2983.6536 3027.5589 3032.4885 3046.5405 3052.1128 3114.4889 3128.6745 3130.9885 3138.6044 3156.0909 3161.6575 3169.2931 3171.2673 3188.4868 3409.5036 3541.6441 3572.4865 6.9027 4.6464 3.7164 3.7294 4.7494 6.8581 5.2792 3.9744 4.8912 6.6351 5.0797 5.9097 5.0420 4.7157 1.9762 2.9157 5.1148 4.3884 4.4648 1.4744 4.0459 3.0035 2.8119 7.3811 3.0820 3.6470 3.2372 3.0300 5.3920 2.5482 4.0480 1.8824 3.3558 6.5287 1.5740 2.9716 6.1803 6.3692 5.3129 3.1717 4.8005 3.4051 2.4383 3.4846 2.6311 1.9966 3.0053 2.0957 1.4329 2.7502 2.3588 2.7167 1.3934 1.6611 2.2151 2.5857 1.6459 1.8439 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