Gaussian 09 GINC-KIMIK2072 CBGUSER 000261072 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 372.29699999999974 0 1 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15040.inp" -scrdir="/scratch/" chk=000261072.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 000261072 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 30 4 7 13 5 8 22 6 9 23 10 18 19 11 12 14 16 15 17 18 19 20 31 21 32 33 34 35 25 36 26 37 27 38 28 39 40 41 24 42 24 43 44 45 46 47 48 49 50 29 51 30 52 29 53 30 54 55 56 1.3698 1.4689 1.5003 1.3658 1.4494 1.4917 1.3687 1.4668 1.4986 1.3041 1.3008 1.3043 1.404 1.4028 1.4064 1.4124 1.403 1.4041 1.4896 1.4875 1.3964 1.09 1.3976 1.09 1.1049 1.1001 1.1017 1.3983 1.0862 1.3974 1.0899 1.3924 1.091 1.3964 1.0898 1.0966 1.0994 1.3997 1.0903 1.3984 1.0889 1.1043 1.1032 1.1023 1.1008 1.1047 1.1015 1.0882 1.3957 1.0894 1.3986 1.0893 1.401 1.0896 1.3993 1.0893 1.0868 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 5 5 8 6 6 9 1 2 3 1 1 11 2 2 14 3 3 15 4 4 18 7 7 20 7 7 21 1 1 1 33 33 34 8 8 25 9 9 26 8 8 27 9 9 28 5 5 10 6 6 10 11 11 24 12 12 24 2 2 2 44 44 45 3 3 3 47 47 48 20 20 21 14 14 29 15 15 30 16 16 29 17 17 30 25 25 27 26 26 28 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 13 13 8 22 22 9 23 23 10 18 19 11 12 12 14 16 16 15 17 17 18 19 19 20 31 31 21 32 32 33 34 35 34 35 35 25 36 36 26 37 37 27 38 38 28 39 39 10 40 40 10 41 41 24 42 42 24 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 50 29 51 51 30 52 52 29 53 53 30 54 54 27 55 55 28 56 56 120.9147 109.879 111.3102 112.5041 120.0972 117.5864 120.7587 110.6686 111.9341 125.2455 122.8574 121.9522 122.8849 116.364 120.7496 121.6808 118.3502 119.8515 116.7082 122.548 120.7437 127.4701 115.2407 117.2814 119.3245 120.3462 120.3075 119.2789 119.9402 120.7808 109.3706 113.8015 107.9274 108.1791 108.1757 109.253 119.5385 121.3154 119.1452 119.2698 119.9895 120.739 119.681 119.7905 120.5284 119.3091 120.3752 120.3156 117.3768 128.7415 113.879 117.4866 127.3704 115.1334 120.2564 119.7252 120.0172 120.301 119.6902 120.0087 109.3199 113.229 109.7086 108.686 106.461 109.2076 113.4879 109.4041 108.1819 108.1375 109.2597 108.2522 120.0845 119.8705 120.0443 120.7307 119.3513 119.9174 120.3352 119.6968 119.9676 120.6023 119.6201 119.7774 120.2994 119.738 119.9625 119.5862 120.3211 120.0927 120.0423 119.99 119.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 4 4 13 13 4 4 4 7 7 7 8 22 5 5 22 22 5 5 5 8 8 8 9 23 6 6 23 23 6 6 6 9 9 9 1 1 2 2 3 3 1 1 12 12 1 1 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 19 19 4 4 18 18 7 7 31 31 7 7 32 32 8 8 36 36 9 9 37 37 8 8 38 38 9 9 39 39 11 11 42 42 12 12 43 43 14 14 51 51 15 15 52 52 16 16 53 53 17 17 54 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 7 7 7 7 13 13 13 13 13 13 5 5 8 8 8 8 22 22 22 22 22 22 6 6 9 9 9 9 23 23 23 23 23 23 10 10 18 18 19 19 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 10 10 11 12 11 12 33 34 35 33 34 35 18 18 14 16 14 16 44 45 46 44 45 46 19 19 15 17 15 17 47 48 49 47 48 49 18 19 10 40 10 41 20 31 20 31 21 32 21 32 25 36 25 36 27 38 27 38 26 37 26 37 28 39 28 39 5 40 5 40 6 41 6 41 24 42 24 42 24 43 24 43 29 51 29 51 30 52 30 52 29 53 29 53 30 54 30 54 21 50 21 50 20 50 20 50 27 55 27 55 28 56 28 56 25 55 25 55 26 56 26 56 33.2483 165.0813 55.2073 -125.2506 -76.0184 103.5236 45.9533 -75.1463 163.422 -177.3731 61.5273 -59.9043 -159.9307 -14.8957 139.4288 -44.5191 -6.5563 169.4958 55.8611 -65.4658 172.2553 -160.8191 77.854 -44.4249 28.8529 162.4122 -134.1803 45.6532 92.7841 -87.3824 -75.83 45.0291 162.7522 62.0012 -177.1396 -59.4165 -8.1095 170.837 -176.0228 3.3505 172.6413 -6.1624 -179.6453 -1.3372 0.8322 179.1403 -179.9597 0.1237 -0.4072 179.6762 174.7972 -5.5417 -1.1969 178.4643 -175.3944 4.6715 0.7321 -179.2019 179.9036 0.3735 0.0669 -179.4631 -179.6913 0.2214 0.1356 -179.9518 -105.3774 75.1572 75.6948 -103.7707 -145.357 33.5928 33.7023 -147.3479 -0.6815 178.9266 -178.9903 0.6178 -0.1706 179.6773 179.7452 -0.4069 0.8532 -179.4441 -178.8153 0.8873 -0.1649 -179.9235 179.3615 -0.397 0.0883 179.8837 -179.9781 -0.1827 -0.2417 179.869 179.8456 -0.0437 0.1139 -179.58 -179.4931 0.813 0.3177 -179.9889 -179.5297 0.1637 -0.0371 179.9197 -179.7381 0.2188 0.0601 -179.8445 179.818 -0.0867 -0.4381 179.6049 179.7668 -0.1901 0.1458 -179.9495 -179.9651 -0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 336 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 22074 LenP2D= 66200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 8.06D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00235 0.00388 0.00582 0.00725 0.00842 0.00852 0.00918 0.00989 0.01150 0.01263 0.01641 0.01690 0.01735 0.01850 0.01999 0.02038 0.02048 0.02058 0.02077 0.02086 0.02090 0.02092 0.02097 0.02102 0.02103 0.02106 0.02108 0.02112 0.02113 0.02114 0.02116 0.02120 0.02121 0.02125 0.02132 0.02136 0.02150 0.02169 0.02270 0.02429 0.02820 0.03200 0.03840 0.03914 0.05038 0.06742 0.06983 0.07032 0.07127 0.07355 0.07400 0.07534 0.13928 0.14870 0.15668 0.15774 0.15919 0.15942 0.15967 0.15983 0.15995 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16014 0.16019 0.16038 0.16064 0.16086 0.16112 0.16210 0.16278 0.16415 0.16576 0.17071 0.20224 0.21214 0.21841 0.21971 0.21994 0.22003 0.22066 0.22301 0.22491 0.23131 0.23350 0.23686 0.23947 0.24468 0.24788 0.24943 0.25273 0.26211 0.26659 0.27312 0.27902 0.29166 0.30818 0.32007 0.32769 0.33107 0.33147 0.33242 0.33302 0.33321 0.33362 0.33458 0.33588 0.33671 0.33690 0.33762 0.33938 0.34366 0.34724 0.34764 0.34787 0.34807 0.34843 0.34859 0.34881 0.34890 0.34912 0.34931 0.34968 0.35011 0.35038 0.35203 0.35376 0.35843 0.35995 0.37511 0.38298 0.38746 0.40632 0.41401 0.41627 0.41692 0.42069 0.42881 0.44270 0.44403 0.44892 0.45194 0.45317 0.45605 0.45741 0.45818 0.45859 0.45997 0.46157 0.46537 0.47721 0.54248 0.55665 0.58077 0.66674 0.68418 0.72168 RFO step: Lambda=-8.46012535D-08. 1 2 3 0.00202006 0.00000129 0.00000000 0.00000063 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 R52 R53 R54 R55 R56 R57 R58 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 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2.07129 2.10184 2.09212 2.08918 2.09344 2.06287 2.12684 2.09713 2.09571 2.08963 2.11611 2.16492 2.00207 2.13229 2.16840 1.98088 2.11434 2.07507 2.09376 2.10742 2.07992 2.09583 1.91284 1.94460 1.92122 1.89384 1.88130 1.90875 1.92362 1.87388 1.96052 1.91901 1.90148 1.88469 2.07407 2.10396 2.10515 2.10926 2.07774 2.09612 2.10443 2.08319 2.09554 2.11223 2.07890 2.09206 2.10917 2.07988 2.09404 2.07508 2.10307 2.10501 2.07920 2.10264 2.10133 0.84022 -2.65761 0.22651 -2.96487 -2.53500 0.55681 1.87408 -0.19321 -2.28381 -1.59522 2.62067 0.53007 -3.13789 0.03775 2.89925 -0.23682 -0.27693 2.87018 0.86970 -1.22657 2.93597 -2.23518 1.95174 -0.16891 0.16472 -2.85737 -2.49303 0.72147 0.52114 -2.54755 -2.58734 -0.49740 1.57198 0.66321 2.75316 -1.46065 0.13806 -3.08562 -3.09802 0.05873 3.11789 0.04140 3.09501 -0.02567 0.00299 -3.11769 -3.09526 0.06226 -0.00173 -3.12740 3.13063 -0.04270 -0.01648 3.09337 -3.13635 0.01383 0.01063 -3.12237 -3.07687 0.07529 -0.00642 -3.13745 3.08219 -0.01850 0.01287 -3.08781 -2.73251 0.39526 0.50169 -2.65373 -3.00399 0.07893 0.05436 3.13727 0.00082 -3.13334 3.12160 -0.01256 -0.00339 -3.13930 3.12234 -0.01357 0.00915 3.13844 -3.10150 0.02778 -0.00629 -3.13990 3.12476 -0.00886 0.00267 3.14035 3.13536 -0.01015 -0.00676 -3.13333 3.09406 -0.03250 -0.00587 3.13998 3.12821 -0.00913 0.00713 -3.13872 -3.14019 -0.00285 0.00414 3.13921 -3.12502 0.01005 0.01247 -3.13547 -3.13715 -0.00191 -0.01009 3.13804 3.13545 0.00039 -0.00596 -3.14120 3.12049 -0.01476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.008226 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 30 4 7 13 5 8 22 6 9 23 10 18 19 11 12 14 16 15 17 18 19 20 31 21 32 33 34 35 25 36 26 37 27 38 28 39 40 41 24 42 24 43 44 45 46 47 48 49 50 29 51 30 52 29 53 30 54 55 56 1.4093 1.4265 1.4762 1.3702 1.4308 1.473 1.388 1.4319 1.473 1.3553 1.3222 1.3258 1.4268 1.4261 1.4209 1.4247 1.4232 1.4255 1.4674 1.4645 1.4089 1.0926 1.4113 1.0949 1.1075 1.101 1.1048 1.4129 1.0943 1.4114 1.0948 1.4076 1.0932 1.4088 1.0937 1.1016 1.1006 1.4162 1.096 1.4139 1.0963 1.1073 1.1075 1.0976 1.1033 1.1007 1.1091 1.095 1.412 1.096 1.413 1.096 1.4165 1.0963 1.4159 1.0959 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 5 5 8 6 6 9 1 2 3 1 1 11 2 2 14 3 3 15 4 4 18 7 7 20 7 7 21 1 1 1 33 33 34 8 8 25 9 9 26 8 8 27 9 9 28 5 5 10 6 6 10 11 11 24 12 12 24 2 2 2 44 44 45 3 3 3 47 47 48 20 20 21 14 14 29 15 15 30 16 16 29 17 17 30 25 25 27 26 26 28 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 13 13 8 22 22 9 23 23 10 18 19 11 12 12 14 16 16 15 17 17 18 19 19 20 31 31 21 32 32 33 34 35 34 35 35 25 36 36 26 37 37 27 38 38 28 39 39 10 40 40 10 41 41 24 42 42 24 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 50 29 51 51 30 52 52 29 53 53 30 54 54 27 55 55 28 56 56 126.2255 111.5855 119.0602 115.3372 121.607 123.0251 127.63 112.2734 119.7506 119.6742 120.5456 121.2592 122.124 119.1207 118.6951 121.5435 119.229 119.2268 119.74 121.2748 118.8563 123.4027 111.817 124.5969 120.1142 120.1648 119.7102 120.4652 119.9513 119.5772 111.8022 106.8245 111.0614 108.4071 108.8335 109.8555 120.057 121.2354 118.6831 120.4299 119.8651 119.7023 119.9428 118.19 121.8652 120.1574 120.0761 119.7251 121.2501 124.0336 114.7108 122.1759 124.2435 113.486 121.1414 118.8924 119.9648 120.7462 119.1726 120.0804 109.5948 111.4191 110.0684 108.5097 107.7981 109.3655 110.2161 107.3514 112.3344 109.9522 108.9465 107.9929 118.8366 120.5492 120.6137 120.8498 119.0487 120.0977 120.5739 119.3599 120.0647 121.0189 119.116 119.8647 120.8478 119.1666 119.9801 118.8975 120.4944 120.6069 119.1287 120.4713 120.3989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 4 4 13 13 4 4 4 7 7 7 8 22 5 5 22 22 5 5 5 8 8 8 9 23 6 6 23 23 6 6 6 9 9 9 1 1 2 2 3 3 1 1 12 12 1 1 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 19 19 4 4 18 18 7 7 31 31 7 7 32 32 8 8 36 36 9 9 37 37 8 8 38 38 9 9 39 39 11 11 42 42 12 12 43 43 14 14 51 51 15 15 52 52 16 16 53 53 17 17 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 7 7 7 7 13 13 13 13 13 13 5 5 8 8 8 8 22 22 22 22 22 22 6 6 9 9 9 9 23 23 23 23 23 23 10 10 18 18 19 19 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 10 10 11 12 11 12 33 34 35 33 34 35 18 18 14 16 14 16 44 45 46 44 45 46 19 19 15 17 15 17 47 48 49 47 48 49 18 19 10 40 10 41 20 31 20 31 21 32 21 32 25 36 25 36 27 38 27 38 26 37 26 37 28 39 28 39 5 40 5 40 6 41 6 41 24 42 24 42 24 43 24 43 29 51 29 51 30 52 30 52 29 53 29 53 30 54 30 54 21 50 21 50 20 50 20 50 27 55 27 55 28 56 28 56 25 55 25 55 26 56 26 48.1333 -152.2534 13.0031 -169.8566 -145.2457 31.8946 107.456 -10.9855 -130.7664 -91.2971 150.2615 30.4805 -179.7785 2.1814 166.0863 -13.5963 -15.9045 164.4128 49.8133 -70.2943 168.2036 -128.0739 111.8185 -9.6836 9.4305 -163.7186 -142.765 41.4098 29.9304 -145.8948 -148.2528 -28.5148 90.0555 37.9941 157.7321 -83.6976 7.9007 -176.8227 -177.5203 3.3771 178.6036 2.3728 177.3347 -1.4673 0.1827 -178.6193 -177.3475 3.562 -0.1084 -179.1989 179.3702 -2.4529 -0.9471 177.2298 -179.6971 0.8053 0.6128 -178.8847 -176.2916 4.3152 -0.3655 -179.7587 176.595 -1.0589 0.7338 -176.9201 -156.5248 22.6565 28.8039 -152.0147 -172.1081 4.4951 3.1015 179.7047 0.0429 -179.5282 178.8504 -0.7207 -0.1937 -179.8692 178.9002 -0.7753 0.5245 179.8181 -177.6987 1.5949 -0.3606 -179.907 179.0336 -0.5128 0.1522 179.9222 179.6307 -0.5993 -0.3846 -179.5288 177.2775 -1.8667 -0.3413 179.9055 179.2253 -0.5279 0.4156 -179.8313 -179.9119 -0.1588 0.2398 179.8622 -179.0464 0.576 0.7142 -179.6506 -179.7426 -0.1074 -0.5798 179.7983 179.6519 0.03 -0.3421 -179.9776 178.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.29699999999974 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2063438 0.0945044 0.0760730 -14.00773 -9.93892 -9.93811 -9.93795 -9.92377 -9.92097 -9.91538 -9.91149 -9.91142 -9.90832 -9.90803 -9.90767 -9.90724 -9.90667 -9.90658 -9.90631 -9.90600 -9.90533 -9.90499 -9.90417 -9.89936 -9.89812 -9.89706 -9.89282 -9.89249 -0.93399 -0.92391 -0.92060 -0.80102 -0.79004 -0.78959 -0.76985 -0.75061 -0.74406 -0.68435 -0.68340 -0.68246 -0.67873 -0.67727 -0.67019 -0.64642 -0.62581 -0.60127 -0.58144 -0.56646 -0.55709 -0.55278 -0.55169 -0.54203 -0.51504 -0.51093 -0.49902 -0.47976 -0.47162 -0.46260 -0.44900 -0.44206 -0.43775 -0.42566 -0.41959 -0.41770 -0.41265 -0.41049 -0.40482 -0.39604 -0.39280 -0.38896 -0.38761 -0.38260 -0.38210 -0.37420 -0.37192 -0.37153 -0.35910 -0.34975 -0.34886 -0.34394 -0.33425 -0.33064 -0.32855 -0.32199 -0.31908 -0.31548 -0.31121 -0.31032 -0.30761 -0.30580 -0.29805 -0.29158 -0.24353 -0.23321 -0.23225 -0.23198 -0.22725 -0.22446 -0.21684 -0.20472 -0.19785 -0.19035 -0.17198 -0.15268 -0.05228 -0.05020 -0.04011 -0.03861 -0.03524 -0.02830 -0.02550 -0.00860 0.02286 0.07503 0.08798 0.08833 0.09243 0.09429 0.09825 0.10071 0.10520 0.10865 0.10962 0.11602 0.11814 0.12663 0.13022 0.13153 0.13511 0.14030 0.14270 0.14475 0.14691 0.14933 0.15182 0.15659 0.15660 0.15955 0.16280 0.16996 0.17521 0.17834 0.17981 0.18098 0.18669 0.18913 0.18957 0.19419 0.20247 0.20676 0.21651 0.22269 0.22454 0.22867 0.22959 0.23702 0.24348 0.24524 0.24865 0.24919 0.25345 0.25671 0.25854 0.26467 0.27176 0.27732 0.27935 0.28199 0.29196 0.29364 0.29614 0.30161 0.30390 0.30656 0.31854 0.32787 0.33199 0.33430 0.33557 0.33926 0.34305 0.34812 0.35197 0.35461 0.35839 0.36088 0.36482 0.36777 0.37176 0.37474 0.37589 0.38136 0.38347 0.38699 0.38966 0.39437 0.39924 0.40154 0.40602 0.40757 0.41088 0.41193 0.41811 0.41853 0.42802 0.43364 0.43845 0.44404 0.44719 0.45085 0.45950 0.46401 0.46732 0.47131 0.47872 0.48236 0.48656 0.49044 0.49745 0.50010 0.50717 0.50811 0.51109 0.52354 0.53550 0.54188 0.54571 0.56850 0.57769 0.58918 0.59530 0.59965 0.60483 0.61765 0.61821 0.61961 0.63126 0.63555 0.63849 0.64468 0.64611 0.64978 0.65897 0.66515 0.67152 0.67227 0.68526 0.68931 0.69802 0.70538 0.71063 0.72173 0.73530 0.74366 0.75931 0.79281 0.79813 0.80988 0.81730 0.82751 0.85106 0.86436 0.87139 0.88166 0.89225 0.90085 0.90218 0.91134 0.91708 0.92512 0.93127 0.93602 0.94441 0.95253 0.95706 0.96665 0.97229 0.98846 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0.10107 0.05532 -0.13267 0.31098 0.08637 0.08316 0.04063 0.07365 -0.00371 0.03221 0.53634 0.06570 0.04568 0.27385 -0.03511 -0.18341 -0.46915 -0.76041 0.03215 0.33900 0.14908 -0.24834 -0.55131 -0.36129 0.31859 0.61519 -0.31434 0.03670 -0.22908 -0.06229 -0.57751 -0.12980 -0.39298 -0.06060 0.07020 0.60761 1.06611 -0.93490 -0.88448 -0.65001 -1.10336 0.27485 0.23117 -0.13147 0.34881 0.86364 -0.20222 -0.58690 1.50580 0.15996 -1.77357 2.62614 0.48212 0.39709 -0.16903 0.00170 0.00612 -0.09231 0.28234 -0.08990 -0.60907 2.00105 0.55977 -0.15528 0.31359 0.20612 -0.34826 -0.06405 0.06731 0.04108 0.01300 -0.13587 -0.01618 -0.00330 -0.01523 -0.00311 -0.00196 0.00080 -0.04503 -0.02404 -0.00265 0.01024 -0.00151 -0.00279 -0.00640 -0.00517 -0.00149 0.00642 -0.02779 0.01724 -0.00710 -0.03475 0.01230 -0.01591 -0.00942 -0.02058 0.01585 1 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.4210 0.7105 -0.2559 1.6092 -149.2323 -175.8285 -162.0665 -2.9491 -9.9775 2.3657 13.1435 -13.4527 0.3092 -2.9491 -9.9775 2.3657 -21.5652 -31.7011 45.5037 28.8632 16.8771 3.8531 6.8379 18.2242 39.6508 10.7496 -11690.6581 -5092.9470 -1808.6394 287.9095 11.1984 -89.9006 -201.5671 205.5157 -226.1728 -3031.9907 -2259.7113 -1073.5548 -11.5495 118.6733 -82.9592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.29699999999974 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1531058 0.1045830 0.0680630 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= 330 330 331 331 331 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 21630 LenP2D= 64120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 8.26D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 329 330 330 330 330 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1256.37917494492 -1256.48693208445 -0.107757139539 -1256.66383754470 -0.176905460249 -1256.04647960208 0.617357942627 -1256.73969606045 -0.693216458372 -1256.80064693346 -0.060950873007 -1256.80250184996 -0.001854916502 -1256.80266441340 -0.000162563442 -1256.80270230331 -0.000037889907 -1256.80270652440 -0.000004221091 -1256.80257753359 0.000128990805 -1256.80259101825 -0.000013484662 -1256.80258060696 0.000010411290 -1256.80259210242 -0.000011495457 -1256.80259262630 -0.000000523876 -1256.80259263288 -0.000000006584 -1256.80259263480 -0.000000001921 -1256.80259263486 -0.000000000061 -1256.80259263492 -0.000000000059 -1256.80259263 19 1.251481391462e+03 -8.431138139416e+03 3.168962092787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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. 5.59047109e-01 2.79517950e-01 -1.00688080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016563029 -0.006064882 0.024414833 0.033360208 0.001160669 -0.005495094 -0.011922427 0.029439699 -0.001703560 -0.020941301 -0.013436212 0.006594040 -0.016660781 0.002428300 0.006730693 0.012093957 -0.001265677 -0.009703954 -0.007942814 -0.008790756 -0.011088023 -0.014076771 -0.002491799 -0.012529051 0.002033829 -0.012761528 -0.013427447 -0.010644617 0.020474313 -0.000680552 -0.006295014 -0.001949199 0.007151732 -0.000707255 -0.003887584 -0.001212601 -0.003624877 -0.009215762 -0.012981803 0.000255620 -0.001807226 -0.006008344 -0.001503136 -0.001725120 -0.003230086 -0.007962043 -0.004575874 -0.000442261 0.008546972 0.002903092 -0.003015758 -0.005306467 -0.012448247 -0.006902426 0.017831890 -0.010086210 0.012363952 0.003259428 0.006548599 0.008440540 0.007179856 -0.003812156 -0.009186479 -0.008264679 0.007491613 -0.003382598 -0.004696237 -0.011700314 -0.007797042 0.009562754 0.004812501 -0.001378103 0.009777388 0.002432694 -0.000668235 -0.011130062 -0.003800058 0.000228705 -0.004110471 0.002603487 0.008000602 0.003017492 0.005746390 0.007687607 0.005002777 0.007146928 0.007342636 -0.006132095 0.001073810 0.008831083 -0.002685192 0.000837092 0.002097240 -0.002853534 -0.001887690 -0.001187505 0.000763372 0.003463267 -0.002236820 0.001924756 0.005213065 0.003734742 0.001985026 -0.000350856 0.001320274 0.002093801 -0.002212380 -0.003853999 0.000925174 -0.001859044 -0.002995505 -0.000869092 -0.001795212 -0.001829583 0.003836412 0.000952140 -0.000552583 0.006522579 0.005179793 -0.005593643 -0.006234049 -0.002916987 -0.001878811 0.000903945 0.002506807 0.002039665 0.002998925 -0.001049217 -0.003910632 -0.001030594 -0.000721437 0.001417484 0.001385298 -0.003050087 0.002596699 -0.000897850 0.000349433 0.001886681 0.001813622 0.003498054 0.004844582 0.000160741 -0.002308260 0.003285404 -0.001200790 0.001856178 0.000263147 0.004733253 0.002330862 -0.000638726 0.004502884 0.000940299 -0.000500941 -0.004115658 -0.001852929 0.000429550 -0.002591263 0.001633709 0.003142945 0.001371547 0.002543529 0.003409593 0.002796972 0.003884134 0.003591716 -0.002804441 0.000372246 0.004166019 0.033360208 0.007414634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.83912770555 -1256.83914868933 -0.000020983776 -1256.83914835743 0.000000331896 -1256.83914876378 -0.000000406349 -1256.83914878600 -0.000000022224 -1256.83914882528 -0.000000039278 -1256.83914882683 -0.000000001550 -1256.83914882697 -0.000000000136 -1256.83914882690 0.000000000064 -1256.83914883 9 1.250471788813e+03 -8.288641813457e+03 3.098040483713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.064433 -14.052893 -14.049877 -14.029482 -14.024074 -14.016848 -9.949035 -9.946186 -9.945674 -9.938362 -9.935445 -9.924075 -9.922742 -9.920951 -9.917975 -9.908909 -9.907952 -9.907505 -9.906440 -9.903858 -9.903752 -9.902814 -9.902487 -9.901667 -9.901633 -9.899562 -9.897998 -9.896153 -9.895577 -9.891500 -0.941333 -0.924988 -0.916332 -0.804484 -0.788244 -0.783184 -0.763379 -0.752487 -0.747076 -0.683866 -0.682896 -0.678886 -0.676260 -0.671462 -0.668625 -0.651475 -0.632975 -0.609397 -0.589521 -0.576083 -0.557857 -0.548068 -0.542031 -0.538470 -0.515991 -0.511670 -0.497430 -0.485123 -0.472954 -0.467386 -0.453530 -0.445779 -0.434920 -0.428210 -0.424350 -0.420772 -0.419623 -0.409926 -0.401605 -0.397166 -0.393104 -0.391776 -0.388176 -0.385373 -0.381751 -0.374868 -0.371719 -0.368780 -0.363639 -0.355112 -0.351792 -0.345505 -0.341597 -0.332109 -0.326172 -0.325536 -0.320959 -0.315211 -0.312542 -0.308082 -0.304916 -0.297720 -0.297392 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1.368995 1.452760 1.467937 1.476736 1.496117 1.515449 1.525008 1.557065 1.583550 1.611758 22.286688 22.292886 22.303883 22.429827 22.540837 22.542832 22.550210 22.551283 22.559757 22.562250 22.565976 22.570388 22.572652 22.632146 22.639174 22.643308 22.658454 22.670866 22.684682 22.688988 22.704287 22.771542 22.778314 22.783331 31.484335 31.485765 31.533509 31.550437 31.563066 31.592888 22.046489 22.047131 22.047262 22.045800 22.046750 22.047088 15.956882 15.956871 15.956821 15.954469 15.956556 15.953177 15.956962 15.956952 15.953360 15.955911 15.955924 15.954912 15.954809 15.956050 15.956222 15.955462 15.955764 15.955026 15.955970 15.955985 15.954517 15.956266 15.956228 15.954354 2.000264 1.981978 1.950201 1.789389 1.745231 1.691538 1.574427 1.721059 1.750475 1.573612 1.595444 1.630383 1.611426 1.619225 1.632919 1.663988 1.629388 1.644634 1.689742 1.644782 1.596106 1.474489 1.465986 1.505654 1.525026 1.535160 1.369407 1.244564 1.293112 1.478153 1.234742 1.244299 1.401500 1.378884 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1.694512 1.580925 1.607383 1.598261 1.625378 2.031732 1.843888 1.429179 1.651778 1.479147 1.467650 1.587864 1.781544 1.608953 1.927711 1.785895 1.726285 2.002576 1.927452 1.839341 1.830749 1.724143 1.698617 1.588581 1.818743 2.016342 1.789726 1.696185 2.024312 1.866652 1.725106 1.797744 1.954513 1.766907 1.961159 1.965454 1.912224 1.994445 2.143675 1.834459 1.927388 2.138732 1.826399 1.964972 1.964344 2.045389 1.997525 1.913871 2.362207 2.052701 1.883549 1.970365 2.213896 2.279006 2.176391 2.173743 2.095156 2.558019 2.161244 2.212567 2.064493 2.268387 2.008967 2.345528 2.908970 2.528108 3.163239 2.841468 2.453430 2.352888 1.955409 1.948981 1.949112 2.020894 1.970502 2.022114 2.125401 2.323120 2.716983 2.872213 2.937007 2.160268 2.194991 2.258728 2.389774 2.405369 2.573767 2.976676 2.957431 2.632706 3.011887 2.853069 2.908203 2.889822 2.883467 2.749521 2.718150 2.927252 2.803381 2.828115 2.772467 2.769381 2.828238 2.874061 2.915223 2.949840 2.936722 2.702470 3.055994 2.932833 2.699955 2.754346 2.637018 2.689280 2.648269 2.789819 2.753706 2.690289 2.699854 2.675689 2.623610 2.626798 2.618342 2.658067 2.724061 2.675692 2.728296 2.659101 2.649077 2.699624 2.769252 2.746457 2.873530 2.780294 2.823633 2.954914 2.755354 2.857722 3.643379 3.644637 3.165489 3.054818 3.438707 3.903026 4.056525 3.928160 4.154690 57.410897 57.409927 57.409385 57.416940 57.402248 57.402043 57.399902 57.402339 57.407828 57.401399 57.404553 57.402558 57.401606 57.391477 57.391382 57.392741 57.402149 57.395430 57.396272 57.396884 57.387779 57.381192 57.381221 57.381522 80.093935 80.091452 80.082045 80.045545 80.048471 80.046139 1.250471788813D+03 PT39857.700S Fri Mar 9 04:45:32 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15938 0.83076 0.83336 0.80759 0.88194 0.98420 1.13892 0.07614 0.16686 0.33623 1.15929 0.83088 0.82996 0.77702 1.04149 1.03048 0.95850 0.21454 0.23210 0.11422 1.15937 0.83079 0.83281 0.79999 0.92532 1.10026 0.98547 0.12340 0.29861 0.14893 1.15978 0.83021 0.89119 0.74622 0.97574 0.98366 0.94860 0.10387 0.09251 0.27522 1.15981 0.83020 0.89598 0.75360 0.88182 0.89606 1.12466 0.15445 0.00352 0.26027 1.15982 0.83021 0.89633 0.74216 0.89642 0.90606 1.09551 0.02338 0.22001 0.22139 1.17439 0.81389 0.76312 0.37791 0.81728 0.85168 0.90354 -0.06681 0.04455 -0.05392 1.17442 0.81400 0.76980 0.31104 0.90822 0.81427 0.84498 -0.17491 0.10346 -0.02889 1.17439 0.81396 0.76278 0.36898 0.88647 0.84351 0.84329 -0.04945 0.08116 -0.08218 1.17430 0.81399 0.76076 0.39040 0.90230 0.86620 0.82657 0.05292 0.04139 0.20014 1.17436 0.81398 0.75538 0.51785 0.90302 0.83696 0.88932 0.10644 0.12684 0.20067 1.17438 0.81401 0.75383 0.54025 0.89676 0.84915 0.87998 0.08405 0.22941 0.17764 1.17430 0.81423 0.73781 0.69480 0.96671 0.84489 0.86034 0.23057 0.14961 0.15270 1.17430 0.81407 0.74953 0.51450 0.89928 0.85179 0.89783 0.10854 0.16637 0.19473 1.17438 0.81403 0.75511 0.52941 0.89660 0.81367 0.91486 0.08891 0.21669 0.17890 1.17434 0.81407 0.75353 0.52742 0.93623 0.82578 0.87135 0.20123 0.15937 0.11084 1.17434 0.81403 0.75256 0.51918 0.92698 0.81262 0.89591 0.19167 0.20032 0.04897 1.17426 0.81407 0.75748 0.49701 0.85315 0.85612 0.91758 0.16243 0.06621 0.22033 1.17434 0.81408 0.76385 0.51034 0.89827 0.81549 0.89383 0.11294 0.18969 0.17067 1.17438 0.81409 0.75714 0.51754 0.88847 0.84862 0.88450 0.02582 0.17959 0.10601 1.17438 0.81413 0.75502 0.51355 0.89665 0.83616 0.89081 0.07418 0.11280 0.14895 1.17422 0.81432 0.73111 0.74135 0.91834 0.95558 0.82288 0.20350 0.21348 0.13509 1.17430 0.81426 0.73772 0.69429 0.95465 0.85109 0.86701 0.21538 0.14560 0.17148 1.17438 0.81413 0.75458 0.53093 0.90835 0.84051 0.87392 0.16682 0.15474 0.05444 1.17438 0.81410 0.75425 0.52029 0.92845 0.82366 0.87029 0.16243 0.14467 0.05018 1.17439 0.81414 0.75666 0.50783 0.91496 0.81161 0.89416 0.16318 0.17980 -0.01551 1.17439 0.81412 0.75551 0.51217 0.91310 0.82523 0.88252 0.01289 0.15254 0.16962 1.17439 0.81412 0.75588 0.51672 0.89646 0.81575 0.90926 0.00193 0.20256 0.13578 1.17436 0.81417 0.75310 0.51703 0.90814 0.84139 0.87992 0.02240 0.21222 0.13947 1.17439 0.81415 0.75564 0.52357 0.89976 0.80984 0.91158 0.07596 0.15654 0.12645 0.51506 0.22225 0.51529 0.21891 0.50890 0.24061 0.51495 0.26143 0.51343 0.26146 0.52101 0.23240 0.51526 0.22299 0.51261 0.22027 0.51546 0.21778 0.51400 0.25765 0.51057 0.23812 0.51657 0.23844 0.51938 0.24824 0.51088 0.24527 0.50944 0.23278 0.51070 0.24381 0.51448 0.26055 0.50914 0.24356 0.51387 0.26127 0.51925 0.24443 0.51983 0.25388 0.51900 0.24928 0.51937 0.25343 0.51869 0.24961 0.52009 0.24963 0.51909 0.24748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215392 -0.188475 -0.204937 -0.007002 0.039615 0.008713 0.374371 0.463620 0.357102 -0.028962 -0.324824 -0.399465 -0.625967 -0.370934 -0.382564 -0.374152 -0.336581 -0.318640 -0.343505 -0.196171 -0.216646 -0.709871 -0.625781 -0.272804 -0.242691 -0.201218 -0.212094 -0.222849 -0.262190 -0.247888 0.262698 0.265795 0.250497 0.223620 0.225110 0.246593 0.261750 0.267121 0.266763 0.228348 0.251317 0.244987 0.232384 0.243846 0.257774 0.245492 0.224968 0.247298 0.224858 0.236325 0.226293 0.231723 0.227196 0.231697 0.230286 0.233437 0.00000 -14.01685 -9.94903 -9.94619 -9.94567 -9.93836 -9.93545 -9.92408 -9.92274 -9.92095 -9.91797 -9.90891 -9.90795 -9.90750 -9.90644 -9.90386 -9.90375 -9.90281 -9.90249 -9.90167 -9.90163 -9.89956 -9.89800 -9.89615 -9.89558 -9.89150 -0.94133 -0.92499 -0.91633 -0.80448 -0.78824 -0.78318 -0.76338 -0.75249 -0.74708 -0.68387 -0.68290 -0.67889 -0.67626 -0.67146 -0.66863 -0.65148 -0.63297 -0.60940 -0.58952 -0.57608 -0.55786 -0.54807 -0.54203 -0.53847 -0.51599 -0.51167 -0.49743 -0.48512 -0.47295 -0.46739 -0.45353 -0.44578 -0.43492 -0.42821 -0.42435 -0.42077 -0.41962 -0.40993 -0.40161 -0.39717 -0.39310 -0.39178 -0.38818 -0.38537 -0.38175 -0.37487 -0.37172 -0.36878 -0.36364 -0.35511 -0.35179 -0.34551 -0.34160 -0.33211 -0.32617 -0.32554 -0.32096 -0.31521 -0.31254 -0.30808 -0.30492 -0.29772 -0.29739 -0.29288 -0.26708 -0.24211 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0.46835 0.47851 0.48389 0.48767 0.48996 0.49666 0.49701 0.50631 0.51092 0.51627 0.53408 0.54334 0.55094 0.56227 0.57154 0.57677 0.58361 0.59479 0.60189 0.61120 0.61490 0.61976 0.62184 0.62509 0.62849 0.63102 0.64389 0.64718 0.65420 0.65696 0.66600 0.66873 0.67811 0.68313 0.69826 0.70592 0.71250 0.71986 0.72811 0.74277 0.74992 0.79367 0.82062 0.84118 0.87618 0.87999 0.89195 0.89501 0.90582 0.91209 0.91601 0.91705 0.92604 0.93231 0.94020 0.95259 0.96072 0.96401 0.96787 0.97932 0.98144 0.98498 1.00506 1.01553 1.02414 1.03127 1.04099 1.04683 1.05955 1.07073 1.07600 1.09100 1.09146 1.09723 1.10188 1.11703 1.12213 1.12908 1.14379 1.14968 1.15314 1.17658 1.17830 1.20258 1.22024 1.23141 1.24908 1.26886 1.28485 1.29285 1.30220 1.31513 1.35390 1.36109 1.36900 1.45276 1.46794 1.47674 1.49612 1.51545 1.52501 1.55706 1.58355 1.61176 22.28669 22.29289 22.30388 22.42983 22.54084 22.54283 22.55021 22.55128 22.55976 22.56225 22.56598 22.57039 22.57265 22.63215 22.63917 22.64331 22.65845 22.67087 22.68468 22.68899 22.70429 22.77154 22.77831 22.78333 31.48433 31.48577 31.53351 31.55044 31.56307 31.59289 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 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-0.04831 0.22305 0.17015 1.17440 0.81420 0.75300 0.52646 0.88719 0.92504 0.79792 0.01569 0.15721 0.21168 1.17440 0.81420 0.75377 0.53004 0.92357 0.80822 0.87598 0.07327 0.19393 0.10589 0.51479 0.21317 0.51675 0.24285 0.51218 0.26588 0.50663 0.22662 0.51134 0.25692 0.51727 0.26461 0.51618 0.24512 0.50749 0.19447 0.51519 0.21001 0.51350 0.23918 0.51001 0.22060 0.51600 0.25561 0.51653 0.26160 0.50864 0.24818 0.50695 0.23282 0.51224 0.24975 0.51158 0.25975 0.50821 0.22554 0.51185 0.26461 0.51587 0.25641 0.51648 0.26234 0.51607 0.25872 0.51636 0.26090 0.51594 0.25592 0.51601 0.25777 0.51570 0.25438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227319 -0.192106 -0.232794 -0.104524 0.071083 0.022032 0.406367 0.437163 0.422899 0.088710 -0.322304 -0.388826 -0.641707 -0.382282 -0.355908 -0.355648 -0.351791 -0.348966 -0.401698 -0.220612 -0.223783 -0.676539 -0.634582 -0.272472 -0.220156 -0.221076 -0.205127 -0.222516 -0.262784 -0.253274 0.272049 0.240395 0.221933 0.266751 0.231740 0.218121 0.238708 0.298040 0.274797 0.247321 0.269395 0.228396 0.221874 0.243181 0.260231 0.238012 0.228679 0.266246 0.223541 0.227720 0.221176 0.225209 0.222740 0.228142 0.226221 0.229923 0.00000 1.97869727e-01 -7.37525565e-02 -7.22760943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5029 -0.1875 -1.8371 1.9139 -151.2222 -166.3784 -170.6678 -5.6118 -8.6115 2.9657 11.5339 -3.6223 -7.9117 -5.6118 -8.6115 2.9657 -19.3581 -20.1130 39.1645 24.3427 20.3911 -9.7076 8.0294 -25.6120 -14.9217 28.3933 -10616.2709 -7458.2081 -1570.5718 245.8227 774.7007 326.2049 653.4686 854.9665 399.9237 -3204.7804 -2128.1747 -1699.4476 -42.5525 221.0714 164.9315 0 -1256.8391488 6.271E-9 1.275E-5 8.5751805,-2.6930582,-5.8821224,-4.1722693,-6.4024041,2.2049404 C01 [X(C24H26N6)] 0.1978697 -0.0737526 -0.7227609 @ 0.000023427 -0.000022737 -0.000011613 0.000022591 0.000032089 -0.000010068 -0.000013615 -0.000008748 0.000010583 -0.000018143 0.000014308 -0.000007923 -0.000013906 -0.000028499 -0.000013126 -0.000004772 0.000032343 -0.000007014 -0.000026048 -0.000021381 -0.000014021 0.000006715 -0.000028370 -0.000010354 -0.000051558 -0.000008862 0.000021756 0.000001039 0.000016091 0.000001434 0.000016735 0.000003762 0.000009852 0.000012294 -0.000001200 0.000001469 0.000001672 0.000035646 0.000009850 -0.000005834 0.000014058 0.000007743 0.000052438 0.000011490 -0.000006953 0.000006751 -0.000004218 0.000015479 0.000006812 0.000001062 -0.000008004 0.000005495 0.000020317 0.000012009 0.000002812 -0.000035607 -0.000016854 -0.000012872 -0.000007669 -0.000007361 -0.000005105 0.000001044 -0.000001708 -0.000027403 0.000002130 0.000023737 0.000013876 -0.000019834 0.000011422 0.000001604 -0.000006271 -0.000005963 -0.000004063 -0.000007208 0.000004122 -0.000001809 -0.000007256 0.000021609 0.000009151 -0.000000336 -0.000010284 0.000015033 -0.000005122 0.000001039 0.000001645 0.000005976 0.000001550 -0.000007892 0.000010156 -0.000012416 -0.000003204 0.000000407 -0.000005035 -0.000001150 0.000000814 0.000001638 0.000004123 0.000009575 0.000010186 -0.000000860 -0.000019839 0.000004520 -0.000003317 -0.000012465 -0.000006418 -0.000001294 0.000016203 0.000000339 -0.000000558 0.000006930 -0.000001357 -0.000004565 0.000014212 -0.000006665 0.000004360 0.000001298 -0.000006998 -0.000014841 0.000002397 0.000000883 -0.000006012 0.000011673 0.000018367 0.000002120 -0.000001785 -0.000003107 -0.000004613 -0.000000731 -0.000003343 0.000003947 0.000002016 -0.000007652 0.000001460 -0.000002338 0.000000182 -0.000002261 -0.000017571 -0.000004697 0.000008775 -0.000008284 0.000004871 -0.000001165 0.000024150 -0.000010506 0.000008191 -0.000004141 -0.000001084 -0.000004098 -0.000001626 -0.000000093 0.000001529 -0.000003725 -0.000002533 0.000003070 0.000002453 0.000001025 0.000001690 -0.000006605 0.000005068 -0.000003262 0.000003265 -0.000000227 0.000001631 -0.000005208 -0.000000028 0.000003234 0.000001771 0.000002671 372.29699999999974 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000261072 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H26N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.29699999999974 0 1 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22367.inp" -scrdir="/scratch/" chk=000261072-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 000261072 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000047 0.078939 0.023142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.329531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2683.2903949114 352 824 352 106 106 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 56 56 56 1.00e+00 60 F C24H26N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.29699999999974 AuxInfo=1/0/N:22,23,13,29,30,24,25,27,26,28,20,21,14,16,15,17,11,12,18,19,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2/rA:56NNNN2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s7;s7;s1;s8;s9;s8;s9;s5s10;s6s10;s11;s12;s2;s3;s20s21;s14;s15;s16;s17;s25s27;s26s28;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1531058 0.1045830 0.0680630 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= 27028 NPrTT= 138258 LenC2= 21630 LenP2D= 64120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 8.26D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 329 329 329 329 330 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1256.39464927074 -1256.55184804496 -0.157198774216 -1256.68486094251 -0.133012897550 -1255.72600008054 0.958860861966 -1256.73235141532 -1.006351334780 -1256.81067354500 -0.078322129673 -1256.83285564872 -0.022182103723 -1256.83855929322 -0.005703644496 -1256.83898041342 -0.000421120206 -1256.83901166998 -0.000031256558 -1256.83901620596 -0.000004535984 -1256.83911419881 -0.000097992846 -1256.83912629501 -0.000012096204 -1256.83911928037 0.000007014640 -1256.83912730672 -0.000008026347 -1256.83912763892 -0.000000332202 -1256.83912766176 -0.000000022842 -1256.83912766259 -0.000000000822 -1256.83912766274 -0.000000000155 -1256.83912766270 0.000000000039 -1256.83912766 20 1.250471969097e+03 -8.288641939889e+03 3.098040448218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 402653184 MDV= 402398899 LenX= 402398899 LenY= 402274554 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652268 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= 660000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 1.73D+03 2.66D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.17D+03 6.80D+00. 168 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 3.22D+00 1.20D-01. 168 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 9.48D-04 1.47D-03. 115 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.91D-07 3.77D-05. 11 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 2.29D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 4.11D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 801 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 525.210 -29.030 425.133 4.499 14.808 211.760 954.035 -123.730 947.120 11.702 56.752 406.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14555.500S Fri Mar 9 05:46:50 2018 -14.06442 -14.05289 -14.04987 -14.02949 -14.02409 -14.01685 -9.94903 -9.94619 -9.94567 -9.93835 -9.93545 -9.92407 -9.92274 -9.92095 -9.91798 -9.90891 -9.90795 -9.90750 -9.90644 -9.90387 -9.90375 -9.90281 -9.90249 -9.90167 -9.90164 -9.89956 -9.89800 -9.89615 -9.89558 -9.89151 -0.94133 -0.92499 -0.91633 -0.80448 -0.78824 -0.78318 -0.76338 -0.75249 -0.74708 -0.68387 -0.68290 -0.67889 -0.67626 -0.67146 -0.66863 -0.65148 -0.63298 -0.60940 -0.58952 -0.57608 -0.55786 -0.54807 -0.54203 -0.53847 -0.51599 -0.51167 -0.49743 -0.48512 -0.47295 -0.46739 -0.45353 -0.44578 -0.43492 -0.42821 -0.42435 -0.42077 -0.41962 -0.40993 -0.40160 -0.39717 -0.39310 -0.39178 -0.38818 -0.38537 -0.38175 -0.37487 -0.37172 -0.36878 -0.36364 -0.35512 -0.35179 -0.34551 -0.34160 -0.33211 -0.32618 -0.32553 -0.32096 -0.31521 -0.31254 -0.30809 -0.30492 -0.29772 -0.29739 -0.29288 -0.26708 -0.24211 -0.23486 -0.23288 -0.22815 -0.22216 -0.21993 -0.21882 -0.20236 -0.18240 -0.17097 -0.14698 -0.08068 -0.05103 -0.03894 -0.03195 -0.03140 -0.02591 -0.01709 -0.00684 0.05258 0.06961 0.07821 0.08347 0.08829 0.09207 0.09496 0.09913 0.10244 0.10413 0.10601 0.10795 0.11109 0.12084 0.12257 0.12887 0.13276 0.13553 0.13722 0.13883 0.14208 0.14297 0.14485 0.14845 0.15198 0.15482 0.15597 0.15846 0.16648 0.16936 0.17273 0.17730 0.18298 0.18703 0.18912 0.19979 0.20430 0.21091 0.21562 0.21775 0.22111 0.22428 0.23501 0.23849 0.24061 0.24706 0.25220 0.25526 0.25786 0.25898 0.26153 0.26906 0.27355 0.28270 0.28772 0.28836 0.29111 0.29158 0.29863 0.30738 0.31127 0.31285 0.31743 0.32315 0.32721 0.33532 0.33786 0.34160 0.34503 0.34671 0.35082 0.35603 0.36125 0.36434 0.36885 0.37066 0.37259 0.37548 0.37690 0.37915 0.38254 0.38892 0.39089 0.39333 0.39565 0.40215 0.40285 0.40630 0.40830 0.40988 0.41395 0.41690 0.42114 0.42287 0.42983 0.43087 0.43490 0.43847 0.43937 0.44180 0.44669 0.45030 0.45540 0.46163 0.46837 0.47848 0.48390 0.48769 0.48997 0.49667 0.49701 0.50631 0.51091 0.51630 0.53409 0.54329 0.55093 0.56228 0.57151 0.57679 0.58360 0.59479 0.60190 0.61121 0.61490 0.61977 0.62183 0.62508 0.62852 0.63104 0.64393 0.64717 0.65417 0.65696 0.66604 0.66880 0.67811 0.68314 0.69830 0.70594 0.71251 0.71987 0.72818 0.74280 0.74993 0.79371 0.82064 0.84119 0.87619 0.87999 0.89197 0.89500 0.90584 0.91210 0.91602 0.91705 0.92605 0.93234 0.94019 0.95259 0.96072 0.96404 0.96788 0.97929 0.98145 0.98498 1.00510 1.01553 1.02415 1.03127 1.04099 1.04684 1.05958 1.07074 1.07603 1.09101 1.09147 1.09725 1.10190 1.11704 1.12215 1.12911 1.14380 1.14967 1.15313 1.17659 1.17832 1.20260 1.22024 1.23142 1.24909 1.26883 1.28483 1.29283 1.30221 1.31513 1.35386 1.36105 1.36900 1.45275 1.46796 1.47675 1.49610 1.51544 1.52500 1.55713 1.58352 1.61171 22.28669 22.29289 22.30388 22.42983 22.54084 22.54283 22.55021 22.55129 22.55976 22.56225 22.56597 22.57039 22.57265 22.63215 22.63918 22.64331 22.65846 22.67087 22.68468 22.68899 22.70429 22.77155 22.77831 22.78333 31.48434 31.48576 31.53352 31.55044 31.56307 31.59288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227327 -0.192065 -0.232664 -0.104773 0.071026 0.022012 0.406376 0.437246 0.422887 0.088998 -0.322216 -0.389067 -0.641464 -0.382209 -0.355918 -0.355717 -0.351859 -0.348869 -0.402074 -0.220508 -0.223665 -0.676717 -0.634427 -0.272553 -0.220179 -0.221075 -0.205135 -0.222483 -0.262780 -0.253323 0.271979 0.240485 0.221874 0.266698 0.231715 0.218118 0.238684 0.298044 0.274866 0.247301 0.269562 0.228327 0.221851 0.243220 0.260266 0.238010 0.228657 0.266197 0.223503 0.227757 0.221178 0.225191 0.222760 0.228116 0.226216 0.229948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.227327 -0.192065 -0.232664 -0.104773 0.071026 0.022012 0.406376 0.437246 0.422887 0.088998 -0.050237 -0.148582 0.078822 -0.164090 -0.117235 -0.057672 -0.076993 -0.101568 -0.132512 0.007819 -0.001814 0.064779 0.083930 -0.044797 0.000999 0.004116 0.017625 0.005633 -0.036564 -0.023376 0.00000 3.18936002e-01 5.10682614e-02 -6.80036313e-01 5.25210107e+02 -2.90299970e+01 4.25132645e+02 4.49920636e+00 1.48079507e+01 2.11759530e+02 -3.4555 -2.6613 -0.0005 -0.0004 0.0003 5.9839 16.4285 17.4776 22.1973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4249 17.4517 22.1445 30.8959 36.1537 46.2334 50.5996 59.5299 74.2253 95.3124 103.6223 120.9208 125.0013 128.9930 147.4788 163.7964 180.2640 196.1771 201.1140 209.1955 235.5309 253.5533 282.6276 292.7073 294.9519 313.5209 338.7892 355.6027 369.0987 377.4644 393.8473 408.5070 410.4850 412.2536 413.3980 449.8833 482.3960 497.1379 517.4903 523.2524 532.1527 564.8405 587.0159 611.7129 612.7469 613.2100 623.2343 636.9227 693.7825 694.8804 696.6490 709.9537 741.7297 750.9041 754.8677 760.2341 763.0628 775.1286 828.0729 832.5495 833.6210 887.1586 895.4770 897.3241 905.8508 925.9757 942.1920 951.8402 962.3754 967.8034 968.5555 974.0261 979.2335 980.6831 981.4707 983.6059 989.4184 995.8515 996.7857 1024.0361 1025.5860 1027.3568 1076.2281 1082.6255 1085.6287 1090.2321 1097.2279 1102.0873 1107.5003 1119.3742 1120.4221 1169.7587 1170.4332 1172.2206 1177.2231 1188.0633 1190.3507 1191.7911 1192.3783 1199.4399 1281.8836 1290.6379 1297.7724 1309.5800 1322.9004 1325.0333 1329.9728 1360.8100 1378.1159 1380.5135 1386.1660 1391.7193 1418.0024 1424.2138 1427.8893 1443.5462 1445.4392 1446.1761 1457.6721 1464.6151 1466.5708 1474.8137 1477.1360 1477.7251 1480.1748 1488.8323 1492.6125 1498.3590 1533.9822 1564.7621 1577.5313 1582.7175 1589.9419 1604.8455 1606.9644 1611.9739 2958.9267 2965.2760 2965.9092 3036.7081 3048.3497 3053.6936 3057.2386 3067.3802 3111.5363 3117.9066 3123.9476 3124.7942 3126.8173 3132.2265 3133.2821 3134.7765 3136.4454 3150.6665 3152.0680 3152.3844 3161.2466 3163.1746 3164.6388 3171.3524 3175.2946 3178.2014 5.0845 5.1465 5.2609 4.2536 3.8963 3.7966 4.9338 3.9690 3.3326 4.0598 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76.0497 9.4116 5.6868 5.1109 23.7537 7.9454 8.4631 14.4602 0.3063 1.1590 3.0690 69.8727 0.7080 19.7835 15.2170 184.7811 167.8862 54.4270 28.9571 15.1919 172.6019 256.7051 135.3298 17.0990 8.4352 13.9392 182.7705 37.3166 81.2042 104.0480 71.4423 62.2941 17.2835 30.3090 26.7437 26.2203 29.6103 8.8519 11.6933 9.3628 5.1495 6.3294 19.7210 7.7584 8.0916 3.2978 26.8011 26.1559 32.7422 31.7065 32.8900 23.4060 11.7285 13.1228 3.4875 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.03 0.02 0.02 0.00 0.00 0.03 0.15 -0.02 0.03 0.05 0.01 0.03 0.03 0.00 0.04 0.15 -0.01 -0.01 0.01 0.03 0.03 -0.03 -0.02 -0.01 0.04 0.00 0.03 0.07 0.03 -0.02 0.02 -0.02 -0.03 -0.01 -0.05 0.02 0.01 0.02 0.04 -0.09 0.01 0.00 -0.02 0.04 0.04 -0.02 -0.07 -0.09 -0.01 0.00 0.02 0.06 0.00 0.04 0.09 0.04 -0.05 0.00 -0.01 -0.06 -0.03 0.00 -0.01 0.00 0.01 0.07 0.23 0.03 -0.07 -0.02 0.03 0.05 -0.12 0.00 -0.06 -0.14 0.05 0.06 -0.05 -0.08 -0.15 -0.13 0.04 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