Gaussian 09 GINC-KIMIK2023 CBGUSER 000028466 EM64L-G09RevD.01 3-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 308.24819999999977 0 1 AuxInfo=1/0/N:16,17,19,20,25,23,24,18,5,13,14,21,22,12,9,7,4,10,11,15,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55O1NNCCC3CC3CC3C3CC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s8;s6;s6;s9;s10;s11;s12;s10;s11;s13s14;s3;s3;s15;s15;s21;s22;s23s24;s4;s4;s5;s5;s7;s7;s9;s9;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21530.inp" -scrdir="/scratch/" chk=000028466.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 000028466 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 8 4 6 8 7 19 20 5 26 27 7 28 29 10 11 30 31 9 12 32 33 13 16 14 17 15 34 35 18 36 18 37 21 22 38 39 40 41 42 43 44 45 46 47 48 49 50 23 51 24 52 25 53 25 54 55 1.2335 1.4713 1.449 1.4128 1.4579 1.464 1.4641 1.5275 1.0964 1.0961 1.5314 1.0916 1.0914 1.3707 1.3709 1.0974 1.0973 1.527 1.5311 1.0952 1.0939 1.3949 1.4945 1.3948 1.4946 1.5072 1.0981 1.0981 1.395 1.0869 1.3948 1.0868 1.3871 1.3872 1.0949 1.0936 1.0958 1.0941 1.0962 1.0933 1.0861 1.0959 1.0949 1.0965 1.0965 1.0952 1.0959 1.3949 1.0864 1.3949 1.0863 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 7 7 19 2 2 2 5 5 26 4 4 4 7 7 28 2 2 10 3 3 3 5 5 30 1 1 2 8 8 8 12 12 32 6 6 13 6 6 14 9 9 9 15 15 34 10 10 18 11 11 18 12 12 21 10 10 10 38 38 39 11 11 11 41 41 42 13 13 14 3 3 3 45 45 46 3 3 3 48 48 49 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 8 19 20 20 5 26 27 26 27 27 7 28 29 28 29 29 10 11 11 5 30 31 30 31 31 2 9 9 12 32 33 32 33 33 13 16 16 14 17 17 15 34 35 34 35 35 18 36 36 18 37 37 21 22 22 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 118.9044 122.1869 118.9087 110.6294 110.616 110.275 112.5423 106.8016 109.599 109.2547 110.4695 108.0087 114.4027 107.4432 108.103 110.2353 109.8677 106.4537 118.2029 118.2017 123.5954 111.9512 109.5988 109.9734 109.6597 109.8924 105.5666 124.8561 119.2493 115.8708 112.6587 109.149 109.5767 108.4326 108.5213 108.4092 118.1923 123.0531 118.7546 118.2048 123.0529 118.7423 111.688 110.1997 110.2267 109.624 109.5154 105.3944 120.009 121.0 118.991 120.0036 120.8594 119.1369 119.4313 119.4464 121.1223 110.3553 111.495 111.6526 109.186 107.083 106.9001 109.9576 110.7357 112.7978 107.6482 109.6348 105.8736 119.9949 120.0013 120.0038 111.1535 114.1074 109.2473 108.7915 106.2191 106.945 109.0571 114.181 111.3135 106.7244 106.1713 108.99 119.4424 121.1082 119.4493 119.4324 121.1134 119.454 119.9979 120.0066 119.9955 119.9987 120.0083 119.9929 120.0063 119.9988 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 4 4 8 8 4 4 6 6 19 19 19 20 20 20 7 7 7 20 20 20 7 7 7 19 19 19 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 11 11 2 2 10 10 1 1 1 2 2 2 8 8 8 32 32 32 33 33 33 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 9 9 34 34 35 35 10 10 36 36 11 11 37 37 12 12 22 22 12 12 21 21 15 15 51 51 15 15 52 52 21 21 53 53 22 22 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 26 27 5 26 27 10 11 10 11 1 9 1 9 5 30 31 5 30 31 45 46 47 45 46 47 48 49 50 48 49 50 7 28 29 7 28 29 7 28 29 3 30 31 3 30 31 3 30 31 13 16 13 16 14 17 14 17 12 32 33 12 32 33 15 34 35 15 34 35 15 34 35 18 36 18 36 38 39 40 38 39 40 18 37 18 37 41 42 43 41 42 43 21 22 21 22 21 22 14 44 14 44 13 44 13 44 23 51 23 51 24 52 24 52 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 55 120.0027 -120.1095 -3.3451 -60.0025 59.8853 176.6497 90.035 -90.0035 -89.96 90.0015 0.0019 -178.2014 179.9967 1.7934 -63.1262 174.9668 59.3404 59.3687 -62.5383 -178.1646 -52.2028 71.2706 -169.096 -174.8966 -51.4232 68.2102 167.3235 -73.4116 50.5112 -69.9749 49.29 173.2129 178.5679 -58.7033 55.8206 60.1105 -177.1607 -62.6368 -58.5711 64.1577 178.6816 -179.4362 -57.5641 58.051 59.3618 -178.7661 -63.151 -57.6506 64.2215 179.8367 179.9495 -0.0467 -0.0098 179.994 -179.9443 0.0034 0.015 179.9627 1.6935 122.2018 -119.2241 -179.9962 -59.488 59.0862 -179.6667 58.2303 -57.6832 59.4147 -62.6883 -178.6018 -58.1477 179.7492 63.8358 0.0083 179.9874 -179.9954 -0.0163 -62.7734 58.7491 178.2536 117.2304 -121.2471 -1.7426 -0.0187 -179.8778 -179.9687 0.1722 86.3035 -154.857 -36.4086 -93.749 25.0904 143.5389 -89.9834 89.997 32.45 -147.5697 147.6247 -32.395 -0.0126 179.9646 -179.9921 -0.0149 0.0179 -179.9593 179.8794 -0.0978 179.9891 0.1316 0.009 -179.8484 -179.9836 -0.1206 -0.0036 179.8595 -0.0092 -179.9654 179.8506 -0.1055 -0.0017 179.9617 -179.867 0.0964 0.0041 -179.9741 179.9602 -0.018 0.0014 179.9796 -179.962 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18775 LenP2D= 56950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.32D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00161 0.00194 0.00264 0.00338 0.00388 0.00514 0.00576 0.00770 0.00790 0.00832 0.00906 0.01499 0.01648 0.01753 0.01922 0.02091 0.02092 0.02132 0.02152 0.02153 0.02157 0.02159 0.02161 0.02163 0.02173 0.02180 0.02198 0.02211 0.02256 0.02318 0.02488 0.03513 0.03787 0.03929 0.04213 0.04537 0.04774 0.04933 0.05088 0.05484 0.05545 0.05553 0.05569 0.06950 0.06976 0.07169 0.07184 0.07302 0.07538 0.07561 0.07770 0.07997 0.08952 0.09018 0.09795 0.09879 0.11807 0.12585 0.12707 0.13053 0.13230 0.15311 0.15572 0.15795 0.15854 0.15908 0.15965 0.15987 0.15997 0.15999 0.16002 0.16003 0.16005 0.16008 0.16014 0.16035 0.16046 0.16076 0.16119 0.16281 0.16365 0.19089 0.19373 0.20980 0.21396 0.21976 0.21996 0.22104 0.22792 0.23083 0.23273 0.23449 0.24026 0.24431 0.24869 0.25091 0.25142 0.25317 0.26735 0.27108 0.28731 0.29243 0.29899 0.31327 0.31790 0.32654 0.33055 0.33257 0.33367 0.33815 0.33912 0.33963 0.34005 0.34038 0.34073 0.34084 0.34108 0.34143 0.34149 0.34158 0.34243 0.34254 0.34296 0.34330 0.34373 0.34422 0.34559 0.34779 0.35002 0.35105 0.35194 0.35208 0.35238 0.35264 0.35268 0.35278 0.35399 0.35698 0.35874 0.36555 0.36821 0.38572 0.39137 0.39793 0.42447 0.42995 0.43240 0.44216 0.44803 0.46073 0.46547 0.46736 0.46906 0.47856 0.48804 0.51089 0.54423 0.86133 RFO step: Lambda=-9.13308424D-08. 1 2 3 0.00247684 0.00000325 0.00000000 0.00000176 0.00000009 0.00000009 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 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 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2.87425 2.08653 2.09152 2.66766 2.07200 2.66378 2.07225 2.68217 2.68174 2.09291 2.08618 2.08517 2.08638 2.09263 2.08081 2.07039 2.08894 2.11561 2.08990 2.08995 2.11424 2.08790 2.67093 2.07381 2.67058 2.07420 2.67287 2.07150 2.67269 2.07152 2.07095 2.06096 2.05163 2.17057 2.00218 2.00139 1.97671 1.98792 1.87226 1.88012 1.90508 1.91630 1.90008 1.92890 1.91465 1.89569 1.91560 1.91904 1.88941 2.06833 2.10051 2.11404 2.03727 1.87852 1.87787 1.89625 1.90105 1.86584 2.10599 2.11630 2.06076 1.93904 1.88388 1.95096 1.89175 1.92969 1.86547 2.07043 2.11867 2.09400 2.06583 2.13390 2.08321 1.94914 1.88081 1.89788 1.94203 1.92574 1.86546 2.11024 2.07877 2.09415 2.11460 2.07531 2.09327 2.10705 2.11089 2.06485 1.94885 1.94795 1.93409 1.86343 1.87073 1.89538 1.93347 1.93411 1.95770 1.86865 1.89423 1.87231 2.09116 2.09591 2.09610 1.91268 1.99630 1.91005 1.88279 1.88369 1.87491 1.90946 1.99540 1.91242 1.87706 1.88487 1.88138 2.11105 2.08090 2.09120 2.11179 2.08259 2.08878 2.09689 2.09233 2.09394 2.09645 2.09279 2.09394 2.08533 2.09895 2.09889 1.62143 -2.55159 -0.50855 -1.51200 0.59816 2.64119 1.30193 -1.81313 -1.84843 1.31970 0.04090 -3.08270 -3.09197 0.06761 -1.15576 2.99133 0.98614 1.17622 -0.95988 -2.96507 -0.86090 1.25556 -2.92331 3.07892 -1.08781 1.01651 2.92089 -1.25626 0.85755 -1.01855 1.08748 -3.08190 3.12603 -1.04260 1.01942 1.03429 -3.13434 -1.07232 -1.04726 1.06730 3.12933 -3.13090 -1.00406 1.02245 1.03830 -3.11805 -1.09154 -1.03828 1.08856 3.11507 -3.10590 0.04908 0.00895 -3.11926 3.10326 -0.06232 -0.01109 3.10652 -0.66737 1.40445 -2.83208 2.45611 -1.75525 0.29140 3.02141 0.88345 -1.13264 0.95433 -1.18363 3.08347 -1.08502 3.06020 1.04412 0.00089 -3.13254 3.12930 -0.00414 -1.47441 0.60983 2.72463 1.68075 -2.51820 -0.40340 0.00351 -3.13794 -3.11482 0.02692 2.56224 -1.64941 0.44263 -0.60357 1.46796 -2.72318 -1.58937 1.52178 0.51316 -2.65888 2.58080 -0.59124 -0.00834 3.13920 3.12502 -0.01062 0.00609 -3.14145 -3.13565 -0.00001 3.10994 -0.04122 -0.00200 3.13004 -3.11033 0.03795 0.00153 -3.13337 0.00032 3.13519 -3.13166 0.00322 0.00061 -3.13626 3.13549 -0.00138 0.00185 3.13731 -3.13301 0.00245 -0.00231 -3.13777 3.13455 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.009668 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.917171e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 8 4 6 8 7 19 20 5 26 27 7 28 29 10 11 30 31 9 12 32 33 13 16 14 17 15 34 35 18 36 18 37 21 22 38 39 40 41 42 43 44 45 46 47 48 49 50 23 51 24 52 25 53 25 54 55 1.2735 1.4909 1.4513 1.3986 1.4787 1.4721 1.4731 1.5436 1.1057 1.1056 1.5586 1.1072 1.1056 1.4294 1.427 1.1087 1.1098 1.5321 1.5553 1.1083 1.1035 1.4155 1.5186 1.4181 1.5184 1.521 1.1042 1.1068 1.4116 1.0965 1.4096 1.0966 1.4193 1.4191 1.1075 1.104 1.1034 1.1041 1.1073 1.1011 1.0956 1.1054 1.1195 1.1059 1.106 1.1188 1.1049 1.4134 1.0974 1.4132 1.0976 1.4144 1.0962 1.4143 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 7 7 19 2 2 2 5 5 26 4 4 4 7 7 28 2 2 10 3 3 3 5 5 30 1 1 2 8 8 8 12 12 32 6 6 13 6 6 14 9 9 9 15 15 34 10 10 18 11 11 18 12 12 21 10 10 10 38 38 39 11 11 11 41 41 42 13 13 14 3 3 3 45 45 46 3 3 3 48 48 49 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 8 19 20 20 5 26 27 26 27 27 7 28 29 28 29 29 10 11 11 5 30 31 30 31 31 2 9 9 12 32 33 32 33 33 13 16 16 14 17 17 15 34 35 34 35 35 18 36 36 18 37 37 21 22 22 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 118.0735 117.5465 124.377 114.7184 114.6727 113.2564 113.8954 107.2663 107.73 109.1514 109.8015 108.8655 110.526 109.707 108.6097 109.7485 109.9529 108.2544 118.5071 120.3495 121.1258 116.7238 107.6256 107.5992 108.6509 108.9207 106.906 120.6658 121.2361 118.0897 111.0878 107.9255 111.8022 108.374 110.5608 106.9044 118.6273 121.3933 119.9749 118.3612 122.2627 119.3619 111.6717 107.75 108.7471 111.2672 110.3364 106.899 120.9073 119.1024 119.9886 121.1588 118.906 119.9353 120.7139 120.9562 118.3077 111.6606 111.6089 110.8148 106.7704 107.1808 108.5991 110.7759 110.8117 112.1758 107.0717 108.5253 107.2758 119.8157 120.0868 120.0966 109.5895 114.3716 109.4402 107.877 107.9293 107.4267 109.4052 114.3269 109.5735 107.5469 107.9958 107.7946 120.9545 119.2253 119.8179 120.9965 119.325 119.6774 120.1435 119.881 119.9743 120.1164 119.9086 119.9744 119.4811 120.2601 120.2579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 4 4 8 8 4 4 6 6 19 19 19 20 20 20 7 7 7 20 20 20 7 7 7 19 19 19 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 11 11 2 2 10 10 1 1 1 2 2 2 8 8 8 32 32 32 33 33 33 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 9 9 34 34 35 35 10 10 36 36 11 11 37 37 12 12 22 22 12 12 21 21 15 15 51 51 15 15 52 52 21 21 53 53 22 22 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 26 27 5 26 27 10 11 10 11 1 9 1 9 5 30 31 5 30 31 45 46 47 45 46 47 48 49 50 48 49 50 7 28 29 7 28 29 7 28 29 3 30 31 3 30 31 3 30 31 13 16 13 16 14 17 14 17 12 32 33 12 32 33 15 34 35 15 34 35 15 34 35 18 36 18 36 38 39 40 38 39 40 18 37 18 37 41 42 43 41 42 43 21 22 21 22 21 22 14 44 14 44 13 44 13 44 23 51 23 51 24 52 24 52 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 92.737 -146.3684 -29.3121 -86.6649 34.2297 151.286 74.6025 -103.8885 -106.04 75.4689 2.3137 -176.6411 -177.0468 3.9984 -66.1859 171.4269 56.5363 67.4292 -54.958 -169.8487 -49.3074 71.9533 -167.4791 176.4244 -62.315 58.2526 167.3606 -71.9729 49.1382 -58.3496 62.317 -176.572 179.1367 -59.7084 58.4359 59.3006 -179.5446 -61.4003 -59.9639 61.1909 179.3352 -179.3297 -57.4775 58.6358 59.5401 -178.6078 -62.4945 -59.4331 62.4191 178.5324 -177.9635 2.8116 0.5153 -178.7096 177.8177 -3.5623 -0.6333 177.9867 -38.4811 80.1927 -162.5135 140.4675 -100.8587 16.435 173.1267 50.646 -64.8823 54.7233 -67.7575 176.7143 -62.1378 175.3814 59.8532 0.0475 -179.4783 179.2836 -0.2422 -84.6403 34.7822 155.953 96.1452 -144.4324 -23.2615 0.1948 -179.7951 -178.4663 1.5438 146.9284 -94.3794 25.4888 -34.4649 84.2273 -155.9046 -91.0379 87.2198 29.406 -152.3363 147.8906 -33.8517 -0.4779 179.8674 179.0437 -0.611 0.3541 -179.9913 -179.6561 -0.0015 178.1837 -2.3734 -0.1193 179.3237 -178.2017 2.187 0.097 -179.5143 0.016 179.6298 -179.4236 0.1901 0.0287 -179.6984 179.6386 -0.0885 0.1115 179.7577 -179.5019 0.1443 -0.1336 -179.7798 179.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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-0.05410 -0.00717 0.06894 -0.03103 -0.02220 -0.01781 0.00378 0.00658 0.00293 -0.00832 0.02783 0.00201 -0.02327 0.01359 -0.12203 0.00163 0.00050 -0.00024 -0.00005 -0.00553 0.00019 0.00463 0.00025 -0.00450 0.00162 -0.00026 -0.00123 -0.00026 -0.01811 -0.03938 -0.00270 0.27793 0.02303 0.33086 0.08329 0.31487 0.43079 -0.01342 -0.05211 0.17122 0.22299 -0.11798 0.11481 -0.54458 -0.23528 -0.07461 0.05107 0.02843 -0.01802 0.01763 -0.02634 -0.03773 0.08713 0.04124 0.43066 0.24377 -0.16917 -0.02226 -0.18914 -0.10398 -0.11899 -0.19774 0.00228 0.04004 0.26875 0.15523 0.05659 0.18600 -0.44203 -0.54925 0.07038 -0.16946 0.42370 -0.00921 -0.67433 0.11649 0.29839 0.09825 0.15561 -0.50949 -0.18454 -0.48874 0.07361 0.08096 -0.02634 0.34595 -0.13028 -0.11967 0.22274 -0.04970 -0.38235 0.49190 0.21573 -0.07719 0.04951 -0.36881 -0.32655 -0.04280 -0.08863 -0.06909 0.22827 0.21478 -0.22925 -2.94360 0.01960 -0.35516 -0.01948 0.74330 0.34599 0.05153 -0.28544 -0.18827 0.43075 -0.07437 -0.18757 -0.23633 -0.01038 -0.08196 -0.26941 0.00925 0.08045 0.18517 0.10665 -0.07093 0.17046 0.10026 0.18697 0.35860 -0.02019 -0.09134 -0.17480 -0.19409 -0.22412 0.07596 -0.04580 -0.13399 0.26917 0.20730 -0.83842 -2.36486 -2.75965 -0.31032 0.92278 0.81042 0.02222 0.13674 -0.01925 0.11397 -0.01887 -0.01586 -0.02733 -0.89407 0.01988 0.27834 0.16177 0.21102 0.03652 0.04926 0.08010 0.17204 -0.08281 -0.02997 -0.02924 0.00527 -0.40138 0.52704 0.21211 0.43097 0.35500 -0.17422 -0.66772 0.02755 -0.40095 0.06740 -0.08563 -0.07635 -0.37542 0.56099 0.13606 0.02412 0.11518 -0.31335 -0.00368 -0.20653 0.68308 -1.74803 0.44226 0.49318 -0.05531 0.37388 0.13000 0.23173 0.35361 0.18325 -0.10836 0.05435 0.05942 -1.16006 -2.92013 2.21178 0.04647 -0.20653 0.07111 -0.12590 0.15190 -0.03491 -0.09288 -0.02054 -0.62646 0.60239 -1.19580 -1.03952 1.45412 0.14739 0.24432 0.11640 -0.04093 -0.08841 0.05710 -0.00961 -0.10515 0.04690 -0.00024 -0.00260 0.00194 0.00190 0.03131 -0.03661 -0.00051 -0.01906 0.02986 0.00167 -0.03149 -0.04354 0.02141 -0.00726 -0.03156 -0.00273 0.00007 -0.00350 0.00238 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 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 1 0.7712 3.5608 -1.3664 3.8911 -159.9306 -153.2404 -139.7903 -0.7861 4.1905 6.5301 -8.9435 -2.2533 11.1968 -0.7861 4.1905 6.5301 196.4586 58.0280 -1.0382 10.1610 43.9136 -14.7176 26.9818 16.9124 -10.4779 1.0183 -11075.1641 -3486.1140 -1436.8568 -268.5597 50.5456 88.2429 -18.7302 -60.5896 -29.6630 -2484.0978 -1854.3379 -798.7384 68.0155 -9.5146 -45.7199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:16,17,19,20,25,23,24,18,5,13,14,21,22,12,9,7,4,10,11,15,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55O1NNCCC3CC3CC3C3CC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s8;s6;s6;s9;s10;s11;s12;s10;s11;s13s14;s3;s3;s15;s15;s21;s22;s23s24;s4;s4;s5;s5;s7;s7;s9;s9;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3022715 0.1061536 0.0907181 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= 295 296 296 296 296 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18435 LenP2D= 55599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 291 292 292 293 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1039.09686439097 -1039.15750561460 -0.060641223630 -1039.41698609024 -0.259480475641 -1038.30870465690 1.108281433348 -1039.51476148067 -1.206056823777 -1039.61887040591 -0.104108925237 -1039.62542975867 -0.006559352758 -1039.62604372776 -0.000613969087 -1039.62623095008 -0.000187222323 -1039.62623981667 -0.000008866592 -1039.62661262866 -0.000372811990 -1039.62662095298 -0.000008324324 -1039.62661886719 0.000002085797 -1039.62662123113 -0.000002363946 -1039.62662131001 -0.000000078875 -1039.62662131335 -0.000000003345 -1039.62662131361 -0.000000000257 -1039.62662131370 -0.000000000092 -1039.62662131 18 1.035861628032e+03 -6.781166905903e+03 2.523651557410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. 3.03421472e-01 1.40091415e+00 -5.37575896e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.027015707 -0.041717644 0.019056815 0.016388506 -0.008377999 -0.003533818 -0.003582512 -0.000342794 -0.001435464 -0.000517744 -0.009984253 0.006023241 0.006522531 0.005795016 0.001137752 -0.020118587 -0.040361049 0.016029282 0.008305601 0.010656382 0.009204864 0.011323232 0.042255346 -0.009895152 -0.001000489 -0.001702833 -0.002708992 0.015197243 0.026449907 0.024943753 0.000055834 0.004359901 -0.035069342 -0.001674183 -0.008282704 0.003048010 0.005583419 0.012219943 -0.000763818 0.003698958 0.010710603 -0.008184288 -0.030800742 -0.006444131 0.008364739 -0.000709219 0.000207749 0.006173466 0.003105190 -0.004416683 -0.007803941 0.003583567 0.010138388 -0.004651283 -0.017568335 -0.003884201 -0.005748758 -0.014572091 -0.013883337 0.001133803 0.005048151 -0.000881721 -0.014628931 0.010536629 0.005656183 0.009829312 0.003290327 -0.001308700 -0.012609331 0.008294833 0.004480746 0.009021285 0.013204791 0.002421102 -0.003395703 -0.004240929 -0.001673420 0.009273254 0.000929030 0.006333246 -0.000857872 -0.001148610 0.002136321 -0.007837997 0.003916694 -0.005118627 0.002816118 -0.000836429 -0.004007423 0.006461607 -0.005294058 0.005727829 -0.002920802 0.002563217 0.006897698 -0.005393718 0.003351388 0.008566015 0.000464208 -0.004337807 -0.002025714 -0.002665918 -0.002964712 -0.000029060 0.004720428 0.001999093 0.002469435 0.005618143 -0.000658531 -0.000810045 -0.006526580 -0.005104424 -0.004660821 0.004932738 0.000195782 -0.008005107 0.003583134 0.002139333 0.004618194 0.000818306 -0.007910509 -0.003189608 -0.001544203 0.000540308 0.003399666 -0.005333776 -0.003464086 -0.005782287 0.003924277 0.002686943 0.005731405 -0.002360427 -0.000824783 0.006115629 0.001723414 0.012077217 0.000061207 -0.006484992 -0.003652271 -0.004986104 -0.003395768 -0.004268026 -0.004764698 -0.003562508 0.011879049 -0.001262853 -0.003927993 0.001628406 0.001774735 0.005500463 -0.005905645 -0.002768533 -0.003030517 -0.003910959 -0.000425830 0.006089821 0.002533022 -0.000983956 -0.006496151 0.004967852 0.001940587 0.004579377 0.006535244 0.000958902 -0.001703564 0.042255346 0.009920058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.65642042714 -1039.65647433381 -0.000053906669 -1039.65647074516 0.000003588654 -1039.65665491102 -0.000184165865 -1039.65666193165 -0.000007020624 -1039.65666000227 0.000001929378 -1039.65666224646 -0.000002244194 -1039.65666233164 -0.000000085176 -1039.65666233580 -0.000000004159 -1039.65666233590 -0.000000000101 -1039.65666233595 -0.000000000050 -1039.65666234 11 1.034148752638e+03 -6.678527388950e+03 2.473373560820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 -18.725047 -14.032091 -13.981500 -9.991945 -9.948515 -9.929523 -9.925814 -9.925591 -9.915468 -9.912916 -9.909665 -9.909469 -9.909070 -9.905745 -9.903361 -9.902339 -9.902124 -9.901893 -9.900900 -9.899540 -9.899280 -9.898754 -9.896588 -9.894856 -9.888058 -0.939516 -0.857562 -0.827496 -0.780967 -0.772754 -0.720132 -0.717276 -0.703702 -0.686716 -0.668322 -0.662931 -0.638631 -0.630820 -0.624069 -0.620312 -0.585199 -0.559266 -0.555541 -0.540372 -0.527792 -0.515615 -0.509780 -0.494851 -0.458278 -0.453030 -0.439016 -0.437190 -0.423646 -0.422579 -0.415028 -0.405075 -0.399867 -0.392089 -0.387383 -0.385207 -0.383460 -0.380009 -0.372903 -0.367814 -0.367124 -0.365461 -0.359869 -0.354153 -0.347519 -0.339024 -0.336247 -0.333187 -0.323995 -0.323685 -0.318653 -0.315335 -0.311918 -0.310900 -0.308272 -0.304450 -0.302947 -0.295867 -0.289775 -0.286984 -0.281985 -0.235285 -0.221720 -0.220827 -0.214481 -0.205241 -0.194035 -0.149071 -0.049010 -0.043632 -0.033840 -0.032245 -0.016572 0.065232 0.071480 0.075090 0.079604 0.090063 0.091532 0.095372 0.098865 0.107011 0.112566 0.113083 0.116273 0.117631 0.124512 0.126549 0.131623 0.133111 0.136120 0.138154 0.140365 0.145576 0.148855 0.151296 0.152858 0.160035 0.163267 0.163858 0.166001 0.166926 0.171135 0.177710 0.181919 0.185294 0.187993 0.193170 0.197588 0.198663 0.204578 0.211789 0.213922 0.216165 0.223124 0.225603 0.229261 0.232861 0.240083 0.241697 0.244179 0.249026 0.253984 0.262490 0.264001 0.271904 0.279002 0.280635 0.286594 0.291123 0.294366 0.295470 0.302968 0.307366 0.312362 0.320562 0.323401 0.330708 0.335592 0.338747 0.341397 0.352656 0.354675 0.358307 0.362873 0.365534 0.368244 0.371571 0.373990 0.375658 0.380824 0.386909 0.390167 0.395939 0.400442 0.406826 0.410493 0.412253 0.413198 0.418095 0.424456 0.429031 0.430311 0.438345 0.445765 0.448787 0.455486 0.463635 0.466640 0.474122 0.480213 0.489686 0.496952 0.498975 0.502405 0.516651 0.525976 0.531119 0.542594 0.554734 0.560555 0.583631 0.588055 0.592868 0.606778 0.613407 0.619578 0.622050 0.635641 0.641497 0.657817 0.666555 0.677058 0.693415 0.708927 0.714609 0.728628 0.755904 0.758637 0.766284 0.793850 0.799944 0.811473 0.833404 0.845235 0.860253 0.870408 0.889206 0.898137 0.911115 0.918827 0.920697 0.926876 0.932661 0.944021 0.952925 0.963191 0.978351 0.985081 0.998451 1.002361 1.008662 1.016722 1.024905 1.032983 1.043965 1.054035 1.060198 1.073996 1.089349 1.092228 1.103007 1.111437 1.122762 1.132452 1.138662 1.143602 1.150452 1.167526 1.187096 1.192283 1.199412 1.217711 1.230825 1.233297 1.243700 1.266376 1.270630 1.286897 1.308547 1.329955 1.337141 1.354287 1.364054 1.425836 1.440227 1.452319 1.496604 1.514276 1.610569 1.741082 22.303830 22.338285 22.468410 22.497528 22.543208 22.548487 22.558266 22.563054 22.596521 22.598944 22.624149 22.629904 22.633459 22.638646 22.669766 22.679324 22.682310 22.690719 22.696915 22.703181 22.782308 22.796885 31.529822 31.582227 41.586136 29.117433 22.045211 22.050063 15.957466 15.955213 15.957843 15.954869 15.955242 15.958874 15.955591 15.954718 15.955664 15.954687 15.958066 15.958045 15.955486 15.956029 15.955927 15.956371 15.955713 15.954974 15.954999 15.955391 15.956589 15.956685 2.396541 2.039286 1.752533 1.566473 1.474723 1.468946 1.464800 1.488913 1.602443 1.602795 1.583291 1.478943 1.422782 1.539221 1.518478 1.526103 1.537139 1.492732 1.429865 1.459176 1.418954 1.357711 1.442521 1.169397 1.109480 1.207443 1.119446 1.311310 1.124819 1.152285 1.222139 1.307197 1.124276 1.261066 1.199268 1.194140 1.139093 1.020844 1.209818 1.232679 1.073384 1.263468 1.571008 1.290767 1.096081 1.175164 1.471460 1.335787 1.199646 1.232604 1.242664 1.124632 1.372477 1.336313 1.270411 1.351198 1.391336 1.488445 1.196673 1.318699 1.370067 1.184901 1.132508 1.264224 1.931083 2.251986 1.721172 1.510992 1.415968 1.410221 1.445204 2.026677 1.118951 1.184858 1.521525 1.112084 1.392324 1.270557 1.391311 1.360323 1.139710 1.140225 1.103915 1.405712 1.303772 1.121924 1.025800 1.118007 1.117381 1.130081 1.121630 1.152706 1.140362 1.165521 1.279994 1.159192 1.346251 1.262155 1.403252 1.279612 1.264366 1.254330 1.237441 1.215482 1.349378 1.288554 1.315903 1.288414 1.341436 1.296502 1.593272 1.274212 1.266194 1.178423 1.349831 1.237504 1.407880 1.545816 1.238217 1.524539 1.316303 1.428471 1.283920 1.264174 1.265684 1.630849 1.512273 1.288667 1.267610 1.506679 1.550159 1.437255 1.324778 1.767325 1.235585 1.301137 1.384750 1.661819 1.917398 1.515176 1.788513 1.817037 1.835721 2.209261 2.012900 2.034004 2.159982 1.701855 1.718618 2.273987 1.971281 2.007114 1.974617 1.909493 1.777107 1.972926 2.032325 2.043272 1.964273 1.951512 2.366762 2.043697 1.949913 2.027969 1.989387 1.984120 1.718908 1.872125 2.107385 2.085424 1.781378 2.097711 2.005781 2.143477 2.071317 2.336800 2.148494 2.248468 2.149777 2.001803 2.049371 2.031222 2.025696 1.939821 1.978219 2.416895 3.412688 2.523414 2.403103 2.089661 1.835036 2.294669 2.196418 2.542524 2.428096 2.442847 2.322511 2.372779 2.318249 2.260168 2.571471 2.454445 2.580910 2.748645 2.805128 2.761504 2.799592 2.756107 2.865037 2.928271 2.981880 3.007656 2.878178 3.011040 2.826712 3.051732 2.816650 2.861023 2.913330 2.878297 2.803565 2.906460 2.878931 2.567666 3.062943 2.710934 2.878573 2.713927 2.645694 2.838205 2.651923 2.663454 2.673564 2.608930 2.665547 2.635422 2.729828 2.645829 2.762491 2.791828 2.827766 2.714414 2.649175 2.691891 2.794095 2.735186 2.842797 2.681934 2.670485 2.704377 2.814795 2.813085 2.768840 3.097406 3.410693 2.940887 3.266145 3.241370 4.074794 5.133562 57.410161 57.408203 57.407371 57.402195 57.407682 57.404448 57.406225 57.405163 57.407274 57.397443 57.400018 57.401600 57.396237 57.397892 57.395526 57.390110 57.390324 57.378918 57.394131 57.392695 57.381931 57.384990 80.071917 80.071367 105.843312 1.034148752638D+03 PT38289.900S Thu May 4 01:02:55 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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 1.13243 0.85926 0.96759 0.85148 1.29466 1.07758 1.03742 0.41416 0.24275 0.36365 1.15915 0.83100 0.80468 0.79366 0.95934 0.96490 1.16525 0.11221 0.06904 0.39225 1.15940 0.83086 0.84070 0.70553 1.19089 0.90145 0.92828 0.39079 0.02218 0.04164 1.17428 0.81414 0.73108 0.65758 0.76944 0.94507 0.93546 0.05800 0.16856 0.17802 1.17417 0.81414 0.72217 0.61631 0.88378 0.92044 0.90421 0.04356 0.16477 0.14958 1.17426 0.81366 0.75717 0.37629 0.85445 0.82894 0.94450 0.15308 0.00196 -0.00357 1.17429 0.81415 0.72975 0.63162 0.86634 0.88108 0.90384 0.10487 0.17768 0.18516 1.17452 0.81404 0.78554 0.26519 0.90075 0.83784 0.75493 0.09686 0.06023 0.15870 1.17421 0.81397 0.72592 0.65465 0.86356 0.90675 0.93114 0.11786 0.12212 0.22769 1.17432 0.81378 0.75908 0.34025 0.79968 0.90811 0.91652 0.12016 -0.11507 -0.12552 1.17432 0.81376 0.75956 0.33542 0.79721 0.90029 0.92650 0.15581 -0.08033 -0.18653 1.17421 0.81413 0.72081 0.69400 0.86851 0.88671 0.94304 0.06100 0.13163 0.27153 1.17434 0.81400 0.75182 0.55261 0.80479 0.90343 0.93011 0.23299 0.15053 0.14680 1.17434 0.81400 0.75114 0.55138 0.80279 0.89585 0.94146 0.20430 0.08160 0.21207 1.17436 0.81388 0.75832 0.36114 0.91253 0.77298 0.92244 -0.15747 0.15093 -0.22811 1.17414 0.81425 0.72259 0.72728 0.93560 0.94231 0.87927 0.23276 0.24404 0.15624 1.17414 0.81425 0.72254 0.72743 0.92602 0.92163 0.90994 0.22927 0.20823 0.20233 1.17438 0.81408 0.75622 0.51894 0.78902 0.90979 0.92599 0.20790 0.14585 -0.00732 1.17424 0.81430 0.73524 0.68030 0.94514 0.94143 0.81507 0.21626 0.23612 0.10021 1.17424 0.81431 0.73490 0.68615 0.92253 0.82942 0.95121 0.19730 0.11559 0.23523 1.17434 0.81401 0.75201 0.52847 0.92607 0.78838 0.92728 0.13742 0.24730 0.13543 1.17434 0.81401 0.75198 0.52876 0.92090 0.78623 0.93464 0.06551 0.23757 0.21765 1.17438 0.81410 0.75591 0.50594 0.91850 0.76994 0.93561 -0.00287 0.22135 0.14598 1.17438 0.81410 0.75590 0.50627 0.92627 0.77151 0.92612 0.07474 0.23621 0.05317 1.17437 0.81414 0.75446 0.51566 0.93369 0.78069 0.91377 0.14442 0.22525 -0.00731 0.51781 0.25499 0.51807 0.26403 0.52509 0.24919 0.51723 0.19306 0.52026 0.25166 0.52126 0.26381 0.51565 0.23063 0.51609 0.23276 0.51496 0.25902 0.51460 0.25618 0.52090 0.23574 0.52073 0.23565 0.51348 0.23974 0.51374 0.24397 0.51506 0.25267 0.51319 0.24524 0.51423 0.25488 0.51336 0.24226 0.52061 0.24722 0.51727 0.25470 0.51987 0.28573 0.51707 0.25024 0.51733 0.25424 0.51917 0.27681 0.51630 0.24714 0.52117 0.23673 0.52118 0.23602 0.52143 0.25078 0.52141 0.25070 0.52076 0.24853 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.240977 -0.251486 -0.011731 -0.431636 -0.393118 0.099265 -0.468788 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0.43031 0.43834 0.44577 0.44879 0.45549 0.46363 0.46664 0.47412 0.48021 0.48969 0.49695 0.49898 0.50241 0.51665 0.52598 0.53112 0.54259 0.55473 0.56056 0.58363 0.58806 0.59287 0.60678 0.61341 0.61958 0.62205 0.63564 0.64150 0.65782 0.66655 0.67706 0.69341 0.70893 0.71461 0.72863 0.75590 0.75864 0.76628 0.79385 0.79994 0.81147 0.83340 0.84523 0.86025 0.87041 0.88921 0.89814 0.91111 0.91883 0.92070 0.92688 0.93266 0.94402 0.95292 0.96319 0.97835 0.98508 0.99845 1.00236 1.00866 1.01672 1.02490 1.03298 1.04396 1.05403 1.06020 1.07400 1.08935 1.09223 1.10301 1.11144 1.12276 1.13245 1.13866 1.14360 1.15045 1.16753 1.18710 1.19228 1.19941 1.21771 1.23082 1.23330 1.24370 1.26638 1.27063 1.28690 1.30855 1.32995 1.33714 1.35429 1.36405 1.42584 1.44023 1.45232 1.49660 1.51428 1.61057 1.74108 22.30383 22.33829 22.46841 22.49753 22.54321 22.54849 22.55827 22.56305 22.59652 22.59894 22.62415 22.62990 22.63346 22.63865 22.66977 22.67932 22.68231 22.69072 22.69691 22.70318 22.78231 22.79689 31.52982 31.58223 41.58614 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 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 -18.72505 -14.03209 -13.98150 -9.99194 -9.94852 -9.92952 -9.92581 -9.92559 -9.91547 -9.91292 -9.90967 -9.90947 -9.90907 -9.90574 -9.90336 -9.90234 -9.90212 -9.90189 -9.90090 -9.89954 -9.89928 -9.89875 -9.89659 -9.89486 -9.88806 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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 1.13250 0.85920 0.96959 0.86670 1.27841 1.05734 1.04485 0.43117 0.25322 0.38238 1.15919 0.83097 0.80938 0.78627 0.97195 0.96388 1.14274 0.14291 0.05266 0.38592 1.15934 0.83103 0.82985 0.70027 1.10999 0.89760 1.01792 0.31943 0.01873 0.17388 1.17433 0.81413 0.73139 0.65721 0.77287 0.95659 0.89957 0.03233 0.17484 0.14762 1.17427 0.81418 0.72399 0.62204 0.86405 0.91985 0.88265 0.05656 0.18256 0.14265 1.17436 0.81382 0.75056 0.44839 0.83593 0.81077 0.92331 0.21393 -0.00761 -0.02069 1.17436 0.81419 0.72924 0.63777 0.82960 0.92658 0.86222 0.08899 0.23960 0.11438 1.17458 0.81403 0.78795 0.28919 0.88889 0.83252 0.74779 0.10567 0.03513 0.16534 1.17426 0.81407 0.72573 0.66282 0.84574 0.92766 0.90536 0.08436 0.19774 0.16296 1.17442 0.81386 0.75655 0.39719 0.76062 0.91420 0.89792 0.20055 -0.15998 -0.13253 1.17442 0.81386 0.75756 0.39799 0.75952 0.91165 0.90092 0.19595 -0.12124 -0.15558 1.17425 0.81415 0.71923 0.71213 0.85331 0.92959 0.89465 0.06509 0.23787 0.18086 1.17438 0.81405 0.75098 0.56179 0.77618 0.91496 0.92516 0.25110 0.11622 0.12495 1.17438 0.81406 0.75089 0.56045 0.77403 0.90750 0.93571 0.24703 0.03180 0.19023 1.17443 0.81396 0.75715 0.39888 0.88531 0.86464 0.82107 -0.10760 -0.11805 0.01217 1.17418 0.81429 0.72127 0.73861 0.92472 0.94077 0.86895 0.23027 0.24212 0.15844 1.17417 0.81428 0.71995 0.74893 0.92766 0.91093 0.90003 0.22910 0.20887 0.20161 1.17441 0.81413 0.75543 0.53029 0.75615 0.93262 0.91687 0.23712 0.12893 -0.00593 1.17429 0.81437 0.73405 0.68532 0.92097 0.88415 0.87010 0.21005 0.17298 0.15806 1.17429 0.81437 0.73409 0.68659 0.93583 0.81245 0.92743 0.22244 0.10244 0.21205 1.17440 0.81404 0.75157 0.55597 0.89960 0.88054 0.82994 0.12926 0.20896 0.17355 1.17440 0.81405 0.75185 0.54926 0.89589 0.87271 0.84198 0.08520 0.18115 0.23853 1.17442 0.81415 0.75554 0.52013 0.89243 0.87465 0.83486 0.03321 0.12286 0.20518 1.17442 0.81415 0.75545 0.52021 0.89798 0.87748 0.82665 0.07877 0.15519 0.13012 1.17442 0.81418 0.75439 0.53356 0.90955 0.86321 0.83034 0.15481 0.05852 0.15161 0.50914 0.25023 0.51599 0.27674 0.51533 0.27589 0.51278 0.24490 0.51504 0.26702 0.51556 0.27792 0.50848 0.25699 0.51233 0.22978 0.50881 0.23862 0.51296 0.27659 0.51614 0.24792 0.51595 0.24881 0.50801 0.25708 0.50805 0.25051 0.51063 0.26197 0.50991 0.26384 0.50762 0.25100 0.51108 0.22645 0.51584 0.25681 0.51356 0.26324 0.51066 0.30119 0.51289 0.26543 0.51293 0.26804 0.51062 0.29811 0.51323 0.25823 0.51593 0.24674 0.51641 0.25332 0.51637 0.26080 0.51646 0.26123 0.51612 0.25772 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.275362 -0.245871 -0.058034 -0.360862 -0.382798 0.057242 -0.416932 0.158916 -0.500705 0.377211 0.364949 -0.581128 -0.409780 -0.386080 0.498037 -0.813629 -0.835523 -0.240030 -0.624350 -0.621985 -0.417838 -0.405016 -0.227446 -0.230411 -0.244602 0.240630 0.207264 0.208777 0.242318 0.217933 0.206523 0.234531 0.257888 0.252572 0.210446 0.235937 0.235244 0.234910 0.241442 0.227402 0.226252 0.241381 0.262462 0.227350 0.223202 0.188146 0.221680 0.219030 0.191261 0.228539 0.237337 0.230266 0.222830 0.222317 0.226157 0.00000 1.96395056e-02 1.41378027e+00 -5.24537057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0499 3.5935 -1.3332 3.8332 -155.9072 -150.2780 -143.8301 0.0135 1.5687 8.7913 -5.9021 -0.2729 6.1750 0.0135 1.5687 8.7913 125.4280 69.0770 4.7991 18.7573 27.9007 -51.3611 2.9329 25.4542 -15.0719 11.2603 -12074.0555 -3328.0821 -1377.0623 95.6725 -7.1284 142.2008 -14.7475 -40.2346 -65.4367 -2579.8862 -2203.1590 -766.3353 178.7261 -47.7648 19.2786 0 -1039.6566623 8.413E-9 1.264E-5 -4.3881008,-0.2028693,4.59097,0.0100705,1.1662636,6.5361293 C01 [X(C22H30N2O1)] 0.0196395 1.4137803 -0.5245371 @ -0.000008696 0.000012887 0.000006974 -0.000034357 -0.000014142 -0.000034174 0.000001028 0.000000649 -0.000001434 -0.000012640 -0.000005341 0.000006328 -0.000000932 -0.000000705 0.000003254 0.000035272 0.000021584 0.000009002 -0.000009133 -0.000017947 -0.000010184 0.000022856 -0.000017952 0.000007859 0.000001356 -0.000017322 0.000023828 0.000004766 -0.000038253 0.000001769 -0.000019379 -0.000009095 0.000030877 -0.000004413 0.000023194 -0.000035495 0.000015362 0.000010121 0.000011050 -0.000016143 0.000000396 -0.000011311 0.000001903 -0.000023320 -0.000010926 -0.000002234 -0.000003701 0.000001758 -0.000018661 0.000066003 -0.000029293 0.000003727 0.000014906 0.000005218 0.000012706 -0.000012756 0.000019712 0.000017146 0.000019870 -0.000002557 0.000002173 -0.000008797 0.000007967 -0.000015024 0.000000434 0.000001616 0.000008192 -0.000005028 -0.000018288 -0.000002380 -0.000000491 -0.000004215 0.000006936 0.000019010 -0.000002001 0.000003348 0.000000213 0.000008498 0.000003778 -0.000002897 -0.000006830 0.000000497 -0.000001422 0.000002452 0.000003902 -0.000006724 -0.000005361 0.000002198 -0.000000947 0.000006167 -0.000000066 -0.000001541 0.000001340 0.000008323 0.000017090 -0.000012398 -0.000012471 0.000004975 0.000000918 0.000001853 0.000005178 0.000012654 -0.000000812 -0.000007011 0.000008605 -0.000000655 0.000001550 0.000002632 -0.000004009 0.000006605 0.000004119 -0.000004047 -0.000018734 0.000001828 0.000009673 0.000004874 0.000002740 -0.000004511 0.000001507 0.000003246 0.000021949 -0.000004247 0.000009113 0.000008751 -0.000018609 -0.000003100 0.000001497 -0.000018904 0.000014092 -0.000004053 0.000003330 0.000004609 -0.000006625 0.000001152 0.000004397 -0.000006525 0.000009182 -0.000005961 -0.000001702 -0.000001189 0.000000867 -0.000004695 -0.000003357 -0.000003303 -0.000004575 -0.000001465 0.000003832 -0.000002441 -0.000006987 0.000002587 0.000002867 0.000006053 -0.000016111 -0.000003526 0.000005531 -0.000008778 -0.000000994 0.000006512 -0.000006693 0.000001633 0.000001852 -0.000000225 0.000002008 0.000004227 -0.000003270 308.24819999999977 AuxInfo=1/0/N:16,17,19,20,25,23,24,18,5,13,14,21,22,12,9,7,4,10,11,15,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55O1NNCCC3CC3CC3C3CC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s8;s6;s6;s9;s10;s11;s12;s10;s11;s13s14;s3;s3;s15;s15;s21;s22;s23s24;s4;s4;s5;s5;s7;s7;s9;s9;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000028466 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:16,17,19,20,25,23,24,18,5,13,14,21,22,12,9,7,4,10,11,15,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55O1NNCCC3CC3CC3C3CC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s8;s6;s6;s9;s10;s11;s12;s10;s11;s13s14;s3;s3;s15;s15;s21;s22;s23s24;s4;s4;s5;s5;s7;s7;s9;s9;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23778.inp" -scrdir="/scratch/" chk=000028466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028466 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000179 0.000043 0.073805 0.023299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.3483862994 310 720 310 92 92 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 55 55 55 1.00e+00 60 F C22H30N2O 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 0 308.24819999999977 AuxInfo=1/0/N:16,17,19,20,25,23,24,18,5,13,14,21,22,12,9,7,4,10,11,15,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55O1NNCCC3CC3CC3C3CC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s8;s6;s6;s9;s10;s11;s12;s10;s11;s13s14;s3;s3;s15;s15;s21;s22;s23s24;s4;s4;s5;s5;s7;s7;s9;s9;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3022715 0.1061536 0.0907181 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= 22155 NPrTT= 111300 LenC2= 18435 LenP2D= 55599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 293 293 293 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1039.15703643267 -1039.14507463395 0.011961798714 -1039.41298606519 -0.267911431241 -1038.65103986087 0.761946204322 -1039.59623851852 -0.945198657650 -1039.64775468602 -0.051516167498 -1039.65606393258 -0.008309246558 -1039.65636601103 -0.000302078455 -1039.65645923009 -0.000093219056 -1039.65646747309 -0.000008243003 -1039.65659021571 -0.000122742617 -1039.65659856000 -0.000008344295 -1039.65659555921 0.000003000792 -1039.65659890750 -0.000003348288 -1039.65659903211 -0.000000124613 -1039.65659903346 -0.000000001346 -1039.65659903367 -0.000000000215 -1039.65659903373 -0.000000000058 -1039.65659903 18 1.034149000781e+03 -6.678527585054e+03 2.473373598939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 710000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 4.45D+02 8.57D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.25D+02 2.42D+00. 165 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.93D-01 6.63D-02. 165 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 7.23D-05 6.34D-04. 83 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.06D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.22D-12 8.09D-08. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.35D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 750 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.531 -13.123 262.156 -13.298 -10.281 218.850 384.818 -34.186 504.124 -36.985 -26.957 417.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9903.800S Thu May 4 01:44:37 2017 -18.72504 -14.03209 -13.98149 -9.99194 -9.94852 -9.92953 -9.92581 -9.92559 -9.91547 -9.91291 -9.90966 -9.90947 -9.90907 -9.90574 -9.90336 -9.90234 -9.90213 -9.90189 -9.90090 -9.89954 -9.89928 -9.89876 -9.89659 -9.89485 -9.88806 -0.93951 -0.85756 -0.82749 -0.78096 -0.77275 -0.72013 -0.71728 -0.70370 -0.68672 -0.66833 -0.66293 -0.63863 -0.63081 -0.62407 -0.62031 -0.58520 -0.55927 -0.55554 -0.54037 -0.52779 -0.51561 -0.50978 -0.49485 -0.45828 -0.45303 -0.43901 -0.43719 -0.42364 -0.42258 -0.41503 -0.40507 -0.39987 -0.39209 -0.38738 -0.38521 -0.38346 -0.38001 -0.37290 -0.36782 -0.36713 -0.36546 -0.35987 -0.35415 -0.34752 -0.33902 -0.33625 -0.33319 -0.32400 -0.32368 -0.31865 -0.31533 -0.31192 -0.31090 -0.30827 -0.30445 -0.30295 -0.29587 -0.28978 -0.28699 -0.28199 -0.23528 -0.22172 -0.22083 -0.21448 -0.20524 -0.19403 -0.14907 -0.04901 -0.04363 -0.03384 -0.03225 -0.01657 0.06523 0.07148 0.07509 0.07960 0.09006 0.09153 0.09537 0.09887 0.10701 0.11257 0.11308 0.11627 0.11764 0.12451 0.12655 0.13162 0.13311 0.13612 0.13815 0.14036 0.14557 0.14885 0.15130 0.15286 0.16003 0.16326 0.16386 0.16600 0.16693 0.17113 0.17772 0.18192 0.18529 0.18800 0.19317 0.19759 0.19866 0.20458 0.21179 0.21392 0.21616 0.22312 0.22560 0.22926 0.23286 0.24008 0.24169 0.24418 0.24902 0.25398 0.26249 0.26400 0.27190 0.27900 0.28063 0.28660 0.29112 0.29436 0.29547 0.30296 0.30738 0.31235 0.32056 0.32340 0.33071 0.33559 0.33875 0.34140 0.35265 0.35467 0.35831 0.36287 0.36554 0.36825 0.37158 0.37400 0.37567 0.38082 0.38691 0.39016 0.39595 0.40045 0.40681 0.41049 0.41226 0.41319 0.41809 0.42446 0.42903 0.43032 0.43835 0.44576 0.44879 0.45548 0.46363 0.46664 0.47412 0.48021 0.48968 0.49694 0.49898 0.50238 0.51664 0.52597 0.53113 0.54259 0.55474 0.56056 0.58363 0.58806 0.59287 0.60678 0.61342 0.61958 0.62206 0.63564 0.64150 0.65782 0.66656 0.67706 0.69343 0.70894 0.71462 0.72864 0.75590 0.75865 0.76627 0.79386 0.79994 0.81149 0.83341 0.84524 0.86027 0.87041 0.88921 0.89814 0.91112 0.91882 0.92070 0.92687 0.93266 0.94404 0.95292 0.96319 0.97835 0.98507 0.99845 1.00235 1.00867 1.01674 1.02491 1.03298 1.04397 1.05404 1.06020 1.07399 1.08935 1.09222 1.10301 1.11144 1.12276 1.13246 1.13866 1.14359 1.15045 1.16752 1.18710 1.19228 1.19943 1.21771 1.23082 1.23330 1.24370 1.26638 1.27064 1.28689 1.30855 1.32995 1.33713 1.35428 1.36405 1.42584 1.44023 1.45233 1.49660 1.51427 1.61057 1.74109 22.30383 22.33829 22.46841 22.49753 22.54321 22.54849 22.55826 22.56305 22.59653 22.59895 22.62415 22.62991 22.63346 22.63865 22.66977 22.67932 22.68231 22.69072 22.69691 22.70318 22.78231 22.79689 31.52983 31.58223 41.58614 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.275382 -0.245885 -0.057995 -0.360910 -0.382798 0.057054 -0.417032 0.159018 -0.500811 0.377319 0.365077 -0.581022 -0.409836 -0.386027 0.498016 -0.813630 -0.835514 -0.240061 -0.624244 -0.621965 -0.417800 -0.405029 -0.227449 -0.230417 -0.244580 0.240633 0.207273 0.208785 0.242324 0.217964 0.206542 0.234545 0.257913 0.252551 0.210413 0.235928 0.235244 0.234903 0.241424 0.227399 0.226250 0.241375 0.262445 0.227361 0.223167 0.188120 0.221662 0.219020 0.191248 0.228529 0.237327 0.230270 0.222835 0.222310 0.226145 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 O N N C C C C C C C C C C C C C C C C C C C C C C -0.275382 -0.245885 -0.057995 0.086996 0.068312 0.057054 0.007474 0.159018 -0.008353 0.377319 0.365077 -0.118059 -0.173908 -0.150783 0.498016 -0.109904 -0.105444 -0.012700 0.008705 0.016832 -0.180473 -0.174759 -0.004614 -0.008107 -0.018436 0.00000 3.62264883e-03 1.38154044e+00 6.04719050e-01 2.67531464e+02 -1.31225496e+01 2.62156094e+02 -1.32975200e+01 -1.02814420e+01 2.18849769e+02 -13.1170 -0.0004 0.0003 0.0003 3.5501 4.4702 11.2178 13.4017 19.2717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1326 12.7586 18.6891 25.9410 38.0020 39.9949 41.1391 59.9555 77.1167 78.7779 93.9701 104.2613 112.2241 133.6850 146.1938 152.1129 193.3989 203.8743 218.7030 226.0709 244.3489 251.0690 259.4902 275.6059 310.6735 331.0234 356.2752 362.4462 388.4998 401.9900 404.0387 408.7723 467.6982 477.9555 494.7617 513.8404 517.3906 542.7669 548.3533 568.3468 596.1590 616.6429 618.1897 700.8812 707.5844 751.5222 758.2007 760.9652 764.9445 784.7087 788.2819 807.4516 825.6147 848.0469 854.1625 903.4741 916.3287 917.9975 945.1616 975.7177 978.7256 980.4867 981.1741 989.8813 992.6467 997.0193 1016.2818 1026.6609 1029.1996 1038.1011 1041.5785 1042.7983 1046.2683 1055.0212 1062.0921 1077.6067 1087.4455 1092.5734 1101.7083 1141.4613 1141.7072 1164.3288 1171.2892 1179.2993 1186.3375 1218.0179 1235.0277 1245.7205 1256.4971 1259.7108 1266.3460 1267.7054 1281.0679 1285.8861 1300.7663 1327.2272 1332.2999 1340.4998 1358.3083 1358.7005 1369.6731 1379.2137 1381.8696 1397.0627 1398.7914 1420.7147 1434.6757 1437.7028 1440.1760 1441.4650 1451.1252 1453.3061 1455.1213 1455.3296 1465.5525 1467.8853 1472.2835 1477.8492 1482.1194 1483.2965 1483.9744 1484.7651 1486.8694 1498.0527 1573.1183 1592.8161 1595.0711 1600.7267 1614.2507 2853.8434 2868.0673 2958.2753 2975.0570 2981.1261 2987.1562 2989.8482 3000.5114 3002.6089 3006.6727 3009.9482 3015.7598 3050.8036 3054.1153 3055.4206 3060.4889 3066.4201 3072.3831 3076.7181 3077.2494 3091.2969 3107.9663 3113.3717 3114.8487 3120.1992 3128.9372 3130.4968 3141.9832 3156.2533 3160.9775 3.9815 3.7903 4.6276 3.9286 2.8075 3.6045 2.9278 3.8210 3.1449 2.5088 2.5485 1.6422 1.1861 2.9535 1.8519 2.7781 4.1191 3.5625 2.5139 1.2107 1.0877 3.3918 3.1494 3.6773 2.8617 2.4844 3.0655 2.8129 3.1661 3.8626 2.8872 1.9788 3.5047 3.7356 3.3979 3.7597 3.0438 4.5417 4.9801 4.3643 4.0443 4.0679 5.6006 3.1864 1.9291 2.4456 2.0666 1.5880 4.1192 1.2219 1.3454 3.9711 2.1881 1.9620 1.2496 1.3080 1.6824 2.3038 2.8323 1.4077 2.4111 1.5606 1.5497 6.2773 1.3180 2.3896 3.8643 2.2371 1.7824 2.6118 1.7590 1.4423 1.5550 2.6218 3.2303 1.7972 1.7314 1.2798 1.6773 1.3161 1.3707 1.6476 1.0532 1.1611 1.1153 2.4140 3.6736 1.8127 1.6825 1.3578 1.5233 1.9988 1.5631 2.2094 1.4644 1.2553 1.4264 1.4340 1.2595 6.0577 1.5166 1.8968 7.4637 1.2299 1.2490 1.1318 1.1210 1.5230 2.1674 1.4356 1.1045 1.1136 1.9017 1.0678 1.0662 1.0839 1.0854 1.1320 1.3668 1.2902 1.0542 1.5573 1.1777 1.0564 6.9816 6.0705 7.0628 5.7912 6.1833 1.0564 1.0565 1.0594 1.0403 1.0418 1.0626 1.0590 1.0619 1.0592 1.0720 1.0731 1.1000 1.1023 1.0964 1.0928 1.0933 1.1010 1.1005 1.1053 1.1020 1.1000 1.0975 1.0865 1.0871 1.0858 1.0919 1.0909 1.0959 1.0993 1.1015 0.0002 0.0004 0.0010 0.0016 0.0024 0.0034 0.0029 0.0081 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