Gaussian 09 GINC-KIMIK2124 CBGUSER 000058696 EM64L-G09RevD.01 28-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1870.inp" -scrdir="/scratch/" chk=000058696.chk nprocshared=8 mem=31GB #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 000058696 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 16 14 14 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 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 18 20 4 5 6 7 11 12 7 21 22 8 23 24 9 25 26 27 28 10 29 30 10 31 32 33 34 13 35 36 14 37 38 15 39 40 15 16 17 19 41 18 42 19 43 44 45 46 1.3611 1.4268 1.4626 1.4696 1.4696 1.4623 1.4681 1.4735 1.5257 1.0982 1.0939 1.5295 1.0979 1.0927 1.5296 1.0968 1.098 1.0981 1.0933 1.5245 1.096 1.0977 1.5243 1.0974 1.0959 1.0956 1.097 1.5323 1.0985 1.097 1.5115 1.0944 1.098 1.5065 1.0965 1.0977 1.4055 1.4013 1.4009 1.3947 1.0873 1.3946 1.0876 1.393 1.0846 1.0949 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 4 4 5 7 7 11 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 4 4 27 5 5 5 10 10 29 6 6 6 10 10 31 8 8 8 9 9 33 3 3 3 13 13 35 3 3 3 14 14 37 11 11 11 15 15 39 12 12 15 13 13 14 14 14 19 15 15 18 1 1 17 16 16 18 1 1 1 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 5 6 6 11 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 15 16 16 14 17 17 19 41 41 18 42 42 17 19 19 18 43 43 44 45 46 45 46 46 117.0712 110.4675 110.4778 111.1939 110.8067 110.3868 110.2187 110.1675 111.359 106.1694 110.6564 110.6167 107.7566 111.1443 111.0864 112.261 109.7596 104.5915 107.7496 111.1541 109.9426 110.8417 107.95 109.5579 107.2738 110.1711 111.3394 105.9233 110.7225 110.7575 107.8028 111.3394 109.7985 109.6181 109.6274 109.4114 106.9435 111.3201 109.5572 109.7432 109.4579 109.7093 106.9517 110.4605 110.0986 109.4933 110.1049 109.497 107.1219 109.8685 110.7836 110.8301 110.2075 107.9067 107.1707 113.3095 109.8792 111.2766 105.0898 108.1628 108.8646 112.8685 108.7678 109.4406 109.8218 108.0531 107.7631 120.5096 119.9009 119.519 120.2341 120.0464 119.6572 120.3838 120.2887 119.3275 120.3389 119.9831 119.678 119.9758 119.9923 120.0318 120.0488 116.099 123.8521 107.1663 111.5664 111.5521 106.9601 106.9595 112.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 3 3 37 37 38 38 11 11 39 39 40 40 12 12 16 16 12 12 15 15 13 13 14 14 14 14 41 41 15 15 42 42 1 1 17 17 1 1 1 1 1 2 2 2 2 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 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 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 17 19 44 45 46 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 4 27 28 4 27 28 13 35 36 13 35 36 14 37 38 14 37 38 3 27 28 3 27 28 3 27 28 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 39 40 15 39 40 15 39 40 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 19 41 19 41 18 42 18 42 18 43 18 43 1 19 1 19 16 43 16 43 179.9975 0.0011 179.9378 63.1694 -63.3024 61.5495 -61.6224 -178.6451 -174.9944 61.8338 -55.1889 -178.0132 59.4648 -61.2582 58.9463 -63.5757 175.7014 178.0049 58.537 -59.8957 -58.9606 -178.4284 63.1389 176.4834 -60.2712 56.6525 -61.1291 62.1163 179.04 -171.6042 66.3902 -52.4422 65.9105 -56.095 -174.9275 -174.2569 68.5349 -52.114 -51.5249 -168.7331 70.618 179.2491 55.6443 -63.8917 -57.1695 179.2257 59.6898 62.175 -61.4298 179.0342 -55.7944 -177.39 65.4073 67.4912 -54.1044 -171.3071 -177.1528 61.2516 -55.9511 55.8091 -65.3975 177.4578 176.459 55.2523 -61.8923 -67.0326 171.7607 54.616 52.321 174.1376 -68.3404 174.0162 -64.1673 53.3547 -69.0013 52.8153 170.3373 -52.3184 -174.1313 68.3408 68.9462 -52.8666 -170.3945 -173.9868 64.2003 -53.3276 -48.0232 -170.1642 72.3436 74.3247 -47.8164 -165.3086 -168.9618 68.8971 -48.595 20.653 -162.413 140.6302 -42.4358 -103.2087 73.7253 17.7283 -165.1507 139.2752 -43.6037 -103.4296 73.6914 -4.1596 178.7082 178.8947 1.7625 -178.2789 1.6647 -1.3144 178.6293 -178.3854 1.6114 -1.2477 178.7491 0.3328 -179.7606 -179.6113 0.2952 -179.7327 0.2637 0.2705 -179.7331 -179.805 0.296 0.1986 -179.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12219 LenP2D= 38354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00277 0.00321 0.00582 0.00641 0.00737 0.00989 0.01119 0.01311 0.01336 0.01406 0.01591 0.01842 0.02099 0.02114 0.02116 0.02131 0.02164 0.02173 0.02179 0.02210 0.02309 0.03141 0.03357 0.04151 0.04380 0.04451 0.04512 0.04554 0.04704 0.04941 0.05081 0.05308 0.05536 0.05544 0.05633 0.05807 0.05946 0.06119 0.06243 0.06575 0.06763 0.07933 0.08005 0.08078 0.08414 0.08581 0.08784 0.09093 0.09129 0.09240 0.09287 0.09336 0.09525 0.09562 0.10186 0.10688 0.11594 0.11812 0.12015 0.12504 0.12691 0.13347 0.14217 0.15056 0.15172 0.15989 0.16001 0.16023 0.16058 0.16117 0.16524 0.17767 0.18704 0.20080 0.20748 0.21246 0.22729 0.23621 0.24080 0.24768 0.25713 0.26854 0.27641 0.28271 0.28701 0.29113 0.29335 0.29709 0.30290 0.31101 0.31373 0.32353 0.32825 0.33565 0.33851 0.33893 0.33906 0.33923 0.33940 0.33976 0.33998 0.34020 0.34030 0.34044 0.34084 0.34129 0.34145 0.34171 0.34188 0.34200 0.34282 0.34407 0.34461 0.34472 0.34572 0.34882 0.35115 0.35145 0.35365 0.35998 0.37109 0.38227 0.40770 0.41448 0.42183 0.44912 0.45670 0.45967 0.47263 0.49203 0.56560 RFO could not converge Lambda in 999 iterations. 1 2 0.00003534 0.00000000 0.00000000 0.00000000 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 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 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 2.66008 2.76471 2.80575 2.80803 2.80785 2.80129 2.80377 2.80039 2.92130 2.11283 2.09021 2.91451 2.12363 2.08820 2.91523 2.09072 2.12333 2.11517 2.08959 2.92106 2.09255 2.09231 2.92147 2.09256 2.09251 2.09107 2.09780 2.90796 2.11850 2.08857 2.88198 2.08995 2.12683 2.87619 2.09197 2.09313 2.68857 2.66984 2.66732 2.66887 2.07437 2.67158 2.07048 2.67763 2.06734 2.07902 2.09360 2.09362 2.04729 1.96505 1.96513 1.93512 1.97156 1.96037 1.93713 1.95097 1.96352 1.87571 1.89335 1.91043 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66007 2.76471 2.80575 2.80803 2.80785 2.80130 2.80376 2.80040 2.92131 2.11283 2.09021 2.91451 2.12363 2.08821 2.91522 2.09072 2.12333 2.11517 2.08959 2.92107 2.09255 2.09231 2.92147 2.09256 2.09251 2.09107 2.09781 2.90797 2.11850 2.08857 2.88197 2.08995 2.12683 2.87619 2.09197 2.09313 2.68857 2.66984 2.66732 2.66886 2.07437 2.67158 2.07048 2.67763 2.06734 2.07902 2.09360 2.09362 2.04730 1.96505 1.96514 1.93512 1.97155 1.96038 1.93713 1.95097 1.96352 1.87572 1.89336 1.91044 1.86754 1.94125 1.93071 1.90252 1.90472 1.91530 1.86789 1.93905 1.88968 1.94130 1.91884 1.90110 1.87270 1.96402 1.96197 1.87558 1.89056 1.90144 1.86706 1.93184 1.90975 1.89737 1.93152 1.91242 1.87989 1.93317 1.89555 1.91038 1.91063 1.93243 1.88055 1.91913 1.93089 1.90750 1.93009 1.90817 1.86717 1.91454 1.95046 1.89007 1.91637 1.91733 1.87441 1.97608 1.89990 1.92727 1.90127 1.89801 1.85743 1.94587 1.92266 1.89021 1.92473 1.90602 1.87247 2.12076 2.08844 2.07375 2.09060 2.10423 2.08829 2.12830 2.08138 2.07351 2.10996 2.10703 2.06620 2.01445 2.17494 2.09380 2.07227 2.09060 2.12031 1.83571 1.94445 1.94501 1.91360 1.91337 1.91033 -3.13855 0.00446 3.14022 1.06825 -1.07097 1.38049 -0.75486 -2.80612 -2.69944 1.44840 -0.60286 -3.02801 1.13539 -0.91390 1.03586 -1.08393 -3.13321 3.02868 0.91995 -1.13354 -1.03524 3.13922 1.08573 2.84755 -1.29534 0.75436 -1.22822 0.91208 2.96178 -2.89543 1.25812 -0.80302 1.16801 -0.96162 -3.02277 -3.04354 1.12241 -0.91065 -0.81769 -2.93493 1.31520 -3.04810 1.05513 -0.96993 -0.87310 -3.05306 1.20506 1.15897 -1.02098 -3.04605 -0.99097 -3.12410 1.11035 1.14392 -0.98921 -3.03795 -3.09757 1.05248 -0.99626 0.99190 -1.10687 3.12747 3.08336 0.98459 -1.06425 -1.15241 3.03201 0.98316 0.93771 3.07472 -1.15694 3.05806 -1.08812 0.96341 -1.15461 0.98240 3.03393 -0.93912 -3.07660 1.15512 1.15063 -0.98685 -3.03831 -3.06178 1.08392 -0.96754 -0.91024 -3.05308 1.18717 1.23961 -0.90322 -2.94616 -2.98593 1.15443 -0.88852 0.25791 -2.90744 2.37438 -0.79098 -1.89121 1.22662 0.36071 -2.79323 2.50236 -0.65158 -1.72737 1.40188 -0.03838 3.11545 3.12678 -0.00258 -3.11864 0.02472 -0.00017 -3.14000 -3.12533 0.01550 0.00393 -3.13842 0.00158 -3.13832 3.14142 0.00152 3.14043 -0.00251 -0.00041 3.13983 3.13986 -0.00346 -0.00025 3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000027 0.000129 0.000035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.544601e-11 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 18 20 4 5 6 7 11 12 7 21 22 8 23 24 9 25 26 27 28 10 29 30 10 31 32 33 34 13 35 36 14 37 38 15 39 40 15 16 17 19 41 18 42 19 43 44 45 46 1.4077 1.463 1.4847 1.4859 1.4858 1.4824 1.4837 1.4819 1.5459 1.1181 1.1061 1.5423 1.1238 1.105 1.5427 1.1064 1.1236 1.1193 1.1058 1.5458 1.1073 1.1072 1.546 1.1073 1.1073 1.1065 1.1101 1.5388 1.1211 1.1052 1.5251 1.106 1.1255 1.522 1.107 1.1076 1.4227 1.4128 1.4115 1.4123 1.0977 1.4137 1.0956 1.4169 1.094 1.1002 1.1079 1.1079 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 18 4 4 5 7 7 11 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 4 4 27 5 5 5 10 10 29 6 6 6 10 10 31 8 8 8 9 9 33 3 3 3 13 13 35 3 3 3 14 14 37 11 11 11 15 15 39 12 12 15 13 13 14 14 14 19 15 15 18 1 1 17 16 16 18 1 1 1 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 5 6 6 11 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 15 16 16 14 17 17 19 41 41 18 42 42 17 19 19 18 43 43 44 45 46 45 46 46 117.3013 112.5893 112.5939 110.874 112.962 112.3209 110.9896 111.7825 112.5017 107.4705 108.4812 109.4599 107.0024 111.2254 110.6217 109.006 109.1322 109.7388 107.0225 111.0992 108.2705 111.2286 109.9414 108.9253 107.298 112.5293 112.4129 107.4633 108.3207 108.9447 106.9748 110.6864 109.4207 108.7112 110.668 109.5736 107.7096 110.7628 108.6068 109.457 109.4711 110.72 107.7474 109.9581 110.6317 109.2918 110.5861 109.3297 106.9811 109.6948 111.753 108.2933 109.8 109.8548 107.3957 113.2207 108.8561 110.4243 108.9351 108.748 106.4227 111.4901 110.1607 108.3006 110.2788 109.207 107.2846 121.5107 119.6586 118.817 119.7825 120.5633 119.6505 121.9425 119.254 118.8035 120.8918 120.7238 118.3844 115.4192 124.6152 119.9656 118.7322 119.7827 121.485 105.1782 111.4088 111.4409 109.6412 109.6281 109.4543 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 3 3 37 37 38 38 11 11 39 39 40 40 12 12 16 16 12 12 15 15 13 13 14 14 14 14 41 41 15 15 42 42 1 1 17 1 1 1 1 1 2 2 2 2 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 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 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 17 19 44 45 46 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 4 27 28 4 27 28 13 35 36 13 35 36 14 37 38 14 37 38 3 27 28 3 27 28 3 27 28 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 39 40 15 39 40 15 39 40 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 19 41 19 41 18 42 18 42 18 43 18 43 1 19 1 19 16 43 16 -179.8255 0.2558 179.9216 61.2066 -61.3621 79.0966 -43.25 -160.7787 -154.6661 82.9874 -34.5413 -173.4925 65.0529 -52.3627 59.3502 -62.1044 -179.52 173.5305 52.7092 -64.9471 -59.3148 179.8639 62.2076 163.1531 -74.2179 43.2219 -70.3712 52.2578 169.6976 -165.8962 72.0849 -46.0103 66.9222 -55.0967 -173.1919 -174.3822 64.3091 -52.1764 -46.8503 -168.159 75.3554 -174.6435 60.4545 -55.5734 -50.0248 -174.9267 69.0453 66.404 -58.4979 -174.5258 -56.7782 -178.9976 63.6182 65.542 -56.6774 -174.0616 -177.4777 60.3029 -57.0813 56.8317 -63.4189 179.1908 176.6635 56.413 -60.9773 -66.0281 173.7214 56.331 53.7267 176.1685 -66.2877 175.2136 -62.3446 55.1993 -66.1542 56.2877 173.8315 -53.8076 -176.2764 66.1838 65.9262 -56.5426 -174.0825 -175.4272 62.104 -55.4359 -52.153 -174.9283 68.0197 71.0246 -51.7507 -168.8027 -171.0811 66.1437 -50.9083 14.7773 -166.5842 136.0415 -45.32 -108.3586 70.2799 20.667 -160.0403 143.3747 -37.3327 -98.9706 80.3221 -2.1988 178.5021 179.1516 -0.1476 -178.6847 1.4161 -0.0095 -179.9087 -179.0683 0.888 0.2253 -179.8184 0.0905 -179.8123 179.9901 0.0873 179.9336 -0.1436 -0.0237 179.8991 179.901 -0.198 -0.0142 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.825970 0.000000 6.415900 3.736347 0.000000 8.408191 1.462622 2.450498 0.000000 10.570092 1.469638 4.222729 2.408813 0.000000 10.544388 1.469633 4.857276 2.408958 2.425143 0.000000 7.827035 2.450683 1.462329 1.525729 2.886306 3.760196 0.000000 12.033061 2.474018 5.673819 3.772896 1.529478 2.900334 4.268680 0.000000 12.009855 2.474264 6.176083 3.773198 2.900736 1.529604 4.921507 2.504433 0.000000 12.698367 2.922585 6.538030 4.291378 2.521937 2.521661 5.198149 1.524452 1.524343 0.000000 6.170623 4.862217 1.468090 3.762652 5.103874 6.130883 2.412234 6.470368 7.333667 7.542251 0.000000 5.673089 4.209589 1.473511 2.882243 5.091417 5.075331 2.410577 6.469779 6.456835 7.125662 2.412837 0.000000 4.904971 6.156863 2.456043 4.896608 6.439049 7.305543 3.759553 7.869616 8.615789 8.874093 1.532260 2.932993 0.000000 4.162030 5.689907 2.493690 4.309330 6.510332 6.492328 3.775436 7.930842 7.915702 8.591018 2.845408 1.511504 2.525377 0.000000 3.666565 6.491292 2.848938 5.117274 7.067975 7.452255 4.274656 8.521711 8.853465 9.347519 2.532117 2.533221 1.506530 1.405516 0.000000 3.657310 6.519620 3.773891 5.173562 7.513989 7.096865 4.923766 8.892350 8.531236 9.384737 4.237593 2.521870 3.808280 1.401259 2.424828 0.000000 2.386248 7.861320 4.239442 6.464642 8.448219 8.763529 5.673868 9.912931 10.191806 10.716989 3.825267 3.816008 2.519048 2.426218 1.400897 2.789364 0.000000 1.361071 8.471092 5.091927 7.060393 9.233144 9.209335 6.486878 10.686943 10.665815 11.351546 4.945393 4.312034 3.803273 2.800972 2.425095 2.414816 1.394597 0.000000 2.385077 7.881980 4.905632 6.507561 8.820850 8.462612 6.173273 10.228811 9.911441 10.746566 5.110253 3.807422 4.305571 2.426025 2.799399 1.394681 2.414537 1.393023 0.000000 1.426804 10.557730 7.386326 9.157271 11.430728 11.133548 8.743355 12.870513 12.598723 13.414627 7.316809 6.446160 6.162117 4.976328 4.802436 4.101910 3.670429 2.378206 2.707512 0.000000 8.365493 2.124944 2.693401 1.098215 2.692766 2.694648 2.171655 4.120353 4.121869 4.512344 4.046982 3.241083 4.961729 4.463829 5.185814 5.302998 6.463752 7.058402 6.558022 9.119445 0.000000 8.038831 2.055951 2.730082 1.093882 3.330978 2.559788 2.167893 4.527702 3.976193 4.826854 4.107428 2.557180 5.106438 3.961451 5.013484 4.580108 6.297087 6.694533 5.957511 8.648756 1.770705 0.000000 10.585497 2.127500 4.391733 2.673290 1.097909 2.723634 3.282674 2.163358 3.331342 2.826561 5.328467 5.344109 6.508737 6.658728 7.153689 7.658344 8.486700 9.280085 8.913429 11.456416 2.488135 3.652730 0.000000 10.300000 2.137875 3.886487 2.702553 1.092695 3.390480 2.551653 2.091733 3.874888 3.420664 4.485939 4.943146 5.885085 6.309419 6.690994 7.443796 8.073579 8.978280 8.702320 11.256731 3.091469 3.690982 1.769420 0.000000 10.189474 2.112464 4.960236 2.648364 3.377294 1.096847 4.034179 3.887448 2.139364 3.453761 6.294697 4.851712 7.388624 6.212987 7.321535 6.625895 8.577703 8.871039 7.992472 10.659722 3.039586 2.317832 3.725934 4.227929 0.000000 10.561871 2.124540 5.037126 2.673246 2.716555 1.098003 4.110803 3.323231 2.160963 2.819515 6.369276 5.330255 7.412237 6.642970 7.556046 7.230175 8.820061 9.258404 8.543062 11.147447 2.489934 2.926043 2.553841 3.736867 1.767460 0.000000 8.109319 2.682866 2.124393 2.172436 3.226989 4.031652 1.098146 4.356487 5.001162 5.345990 2.686652 2.697092 4.140053 4.073245 4.610130 5.159136 5.993441 6.772062 6.419442 8.997564 3.085372 2.526841 3.906440 2.789923 4.201164 4.627943 0.000000 8.407503 2.745715 2.052063 2.169226 2.581435 4.125412 1.093303 3.953659 5.130954 5.081840 2.572545 3.330953 3.936604 4.538961 4.771773 5.786808 6.142917 7.106392 6.955577 9.425274 2.516665 3.077180 2.860059 1.952889 4.641367 4.368837 1.770702 0.000000 12.642068 3.416889 6.243250 4.565509 2.162422 3.880096 4.890776 1.095992 3.452642 2.155827 6.902034 7.202124 8.274987 8.614300 9.071814 9.658035 10.450118 11.314835 10.957885 13.550931 4.773226 5.431235 2.458256 2.422303 4.915222 4.115439 5.045073 4.352355 0.000000 12.177162 2.768409 5.850406 4.096433 2.161360 3.342446 4.391345 1.097652 2.813963 2.154308 6.529397 6.564082 8.005923 8.049499 8.652508 9.005737 10.053405 10.824412 10.353452 13.010242 4.682156 4.736240 3.065613 2.384555 4.148029 4.026604 4.200249 4.163359 1.762732 0.000000 12.151302 2.767621 6.370490 4.095566 3.342204 2.160538 5.069011 2.814042 1.097444 2.154652 7.441282 6.549149 8.788714 8.032239 9.000751 8.622388 10.346312 10.800774 10.016260 12.720962 4.682496 4.171461 4.032768 4.131572 2.433807 3.063642 4.908065 5.363947 3.818771 2.680847 0.000000 12.602990 3.416545 7.009808 4.565029 3.880515 2.161748 5.845045 3.453205 1.095883 2.156693 8.245718 7.181064 9.459481 8.589235 9.598344 9.082903 10.897803 11.279420 10.446141 13.105727 4.774637 4.633741 4.124538 4.904156 2.479209 2.457526 5.979443 6.100495 4.281051 3.818972 1.762571 0.000000 13.716153 3.895664 7.528848 5.313510 3.470385 3.470262 6.146582 2.161510 2.161494 1.095586 8.472580 8.101196 9.848950 9.585487 10.346736 10.369342 11.726145 12.363601 11.742700 14.425048 5.595696 5.801474 3.834070 4.234101 4.276875 3.827889 6.179417 6.006674 2.519393 2.444664 2.445604 2.520756 0.000000 12.849850 3.374145 6.778829 4.547589 2.828374 2.828074 5.547377 2.154886 2.154838 1.097023 7.833000 7.429672 9.068422 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0.000000 12.976235 3.448329 7.111197 4.639579 3.924618 2.178069 5.870146 3.501662 1.107310 2.197157 8.339311 7.371148 9.555921 8.825964 9.789370 9.410257 11.124683 11.585832 10.796985 13.649599 5.087783 4.594363 4.156233 4.971937 2.521302 2.483805 5.832104 6.143839 4.357823 3.842310 1.788810 0.000000 14.056230 3.946777 7.701003 5.403740 3.505532 3.506563 6.302307 2.195270 2.194878 1.106546 8.642535 8.389495 9.962614 9.871690 10.561427 10.738783 11.954652 12.673258 12.117540 14.932174 5.769247 5.849543 3.842670 4.346420 4.349657 3.843413 6.324930 6.119833 2.561724 2.506369 2.505933 2.560447 0.000000 13.165037 3.384396 7.009112 4.624338 2.828827 2.830342 5.776742 2.180725 2.181404 1.110111 8.078485 7.708875 9.230218 9.105665 9.775941 9.945313 11.122139 11.813085 11.277108 14.024779 4.682425 5.092599 2.655271 3.834065 3.841242 2.658503 6.085894 5.648360 2.497514 3.094147 3.094001 2.500577 1.781658 0.000000 6.300459 5.335881 2.165869 4.338894 5.851789 6.604492 2.865432 7.028151 7.686661 8.092810 1.121060 2.693439 2.189405 3.074050 2.877166 4.346769 4.067445 5.105505 5.229126 7.477158 4.730262 4.642549 6.400009 5.166031 6.534865 7.127885 2.842853 3.043722 7.589908 6.788234 7.495582 8.619274 8.945907 8.577992 0.000000 7.072559 4.874864 2.110043 3.966570 4.959757 6.273684 2.603359 6.197219 7.325824 7.416227 1.105226 3.387480 2.178255 3.903195 3.479184 5.312881 4.690808 5.922322 6.190633 8.359748 4.053758 4.635809 5.350899 4.102035 6.493174 6.639853 3.118831 2.212151 6.550144 6.124813 7.311457 8.317817 8.295123 7.770079 1.794202 0.000000 6.230412 4.145674 2.116257 2.764834 5.224430 4.711457 2.739108 6.583285 6.169300 7.008388 3.387158 1.105955 3.866363 2.154909 3.361011 2.732712 4.535161 4.837315 4.104597 6.947539 2.969728 2.204395 5.409758 5.218020 4.284983 4.900820 3.070596 3.760244 7.394101 6.734210 6.307213 6.753400 8.024198 7.221101 3.749980 4.208561 0.000000 6.210441 4.578261 2.150992 3.432686 5.670745 5.378056 2.676041 6.872640 6.624041 7.478082 2.842876 1.125470 3.612599 2.166999 3.215653 2.906389 4.421130 4.828939 4.216807 6.998906 4.022473 3.063699 6.161400 5.464714 4.915520 5.887122 2.430003 3.638425 7.711807 6.736412 6.467084 7.328554 8.385122 7.925697 2.642069 3.770764 1.787075 0.000000 4.969110 7.084416 3.432415 5.891196 7.355521 8.344765 4.636282 8.685435 9.565467 9.811877 2.183517 3.931635 1.107024 3.389059 2.170246 4.559196 2.725946 4.108224 4.868673 6.371807 5.838473 6.244189 7.608373 6.582286 8.364201 8.612183 5.041225 4.633103 9.061059 8.642860 9.563859 10.477043 10.742179 10.097158 2.475042 2.560696 4.894671 4.390370 0.000000 5.264345 6.226898 2.766524 4.950404 6.407487 7.397145 4.034749 7.855630 8.708667 8.888244 2.159923 3.481145 1.107638 3.121819 2.156991 4.354658 2.987527 4.273478 4.838895 6.599888 4.606112 5.360912 6.433091 5.739519 7.510048 7.464097 4.785990 4.047039 8.191476 8.029613 8.900858 9.562978 9.890621 9.004417 3.087255 2.434037 4.155185 4.321140 1.783537 0.000000 4.658036 6.640841 4.160290 5.324176 7.790618 7.033237 5.110982 9.110290 8.448402 9.451141 4.856043 2.728916 4.717122 2.171816 3.435420 1.097710 3.899733 3.425775 2.166439 4.952629 5.497858 4.617287 7.970028 7.757241 6.380045 7.204159 5.184637 6.099793 9.953865 9.186144 8.494887 8.893993 10.434153 9.671970 4.911788 5.914622 2.576006 2.898515 5.506281 5.215127 0.000000 2.557361 8.728492 4.929501 7.335195 9.200943 9.761142 6.379681 10.646392 11.150377 11.581032 4.220857 4.753570 2.769881 3.449795 2.184705 3.897471 1.095648 2.161438 3.432840 4.016807 7.144233 7.387364 9.293418 8.601879 9.599997 9.876793 6.805656 6.675982 11.101576 10.715321 11.236563 11.924235 12.588634 11.752483 4.479919 4.906351 5.484883 5.318188 2.569142 3.067997 4.995139 0.000000 2.797049 8.953208 5.936953 7.553479 9.974275 9.427146 7.167998 11.371679 10.877875 11.805881 6.192788 4.714376 5.461914 3.452924 3.940020 2.174004 3.451901 2.196294 1.093988 2.589585 7.553962 6.971123 10.069889 9.815747 8.826768 9.510073 7.325814 8.018776 12.136410 11.468143 10.952132 11.332221 12.816965 11.967927 6.238899 7.255939 4.810241 4.981851 5.945942 5.910680 2.484616 4.345994 0.000000 2.047844 11.998587 8.482666 10.537676 12.784754 12.676156 9.909075 14.254738 14.153952 14.896750 8.219065 7.638362 6.976028 6.127926 5.730846 5.364325 4.432775 3.330554 3.960439 1.100172 10.371914 10.181958 12.808433 12.419458 12.219052 12.700789 10.181584 10.518207 14.869521 14.362135 14.254590 14.704589 15.935703 15.010392 8.289534 9.119183 7.986891 8.012379 6.965881 7.271677 6.049528 4.486765 3.683285 0.000000 2.133340 10.852965 7.607577 9.392342 11.712020 11.381964 8.981679 13.185767 12.883201 13.689202 7.649423 6.632190 6.534958 5.199028 5.137389 4.223754 4.089572 2.775101 2.872463 1.107885 9.190893 8.933148 11.673420 11.476048 10.882313 11.333447 9.299434 9.696221 13.846120 13.366656 13.051254 13.348816 14.741507 13.745453 7.829566 8.607297 6.769219 7.084294 6.811478 6.759080 4.746266 4.513561 2.382923 1.804765 0.000000 2.133746 11.037015 7.678671 9.623658 11.973265 11.645257 9.009020 13.382592 13.079515 13.949190 7.541748 6.625322 6.545021 5.200793 5.141076 4.223425 4.092550 2.776701 2.871710 1.107897 9.617780 9.149963 12.102359 11.675772 11.080931 11.769256 9.128593 9.735904 14.094366 13.414442 13.094795 13.597315 14.952934 14.146727 7.461206 8.549716 6.953639 6.813280 6.655398 7.040846 4.744960 4.516685 2.380875 1.804630 1.808989 0.000000 1.1623829 0.0996349 0.0936194 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12060 LenP2D= 37736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.569819387725 -846.690002200188 -0.120182812462 -846.918480829177 -0.228478628989 -846.918024074758 0.000456754419 -846.931088234772 -0.013064160014 -846.931806770507 -0.000718535736 -846.931836065972 -0.000029295465 -846.931839926013 -0.000003860040 -846.931640350864 0.000199575149 -846.931640594976 -0.000000244112 -846.931640776000 -0.000000181024 -846.931640975491 -0.000000199491 -846.931640983641 -0.000000008150 -846.931640984127 -0.000000000486 -846.931640984172 -0.000000000045 -846.931640984181 -0.000000000009 -846.931640984 16 8.438369100428e+02 -5.020258571213e+03 1.804566238166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23889817e-01 4.78771840e-01 1.01697522e-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 8 7 7 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 -0.026237292 -0.024675664 -0.007793957 0.001993159 -0.003654705 0.004517589 -0.005237520 0.002186146 -0.002283366 0.005584868 -0.001677550 0.014195495 0.016011984 -0.004577955 0.011956145 0.007595402 0.002381915 0.011066823 -0.006440579 0.002048453 -0.013934974 0.004542687 0.000549381 -0.001702430 0.001605043 0.003444281 0.000082594 0.004197625 -0.000080914 0.000245406 -0.009454608 -0.001398573 -0.010286052 -0.012268526 0.001600320 -0.014372082 0.001311037 -0.001639043 0.003220698 0.007378513 -0.002707061 0.005897435 -0.001416221 -0.001305422 -0.002881775 0.004151297 -0.003886728 -0.000636230 -0.002396688 -0.010233440 -0.001253018 0.009471283 0.008608029 0.002445829 0.013472334 0.020301008 0.005884502 -0.018837177 0.004932665 -0.001782207 -0.004690597 -0.002018366 -0.013091953 -0.004337348 0.004802580 0.001939656 -0.000789275 -0.000380609 -0.015522453 -0.009394500 -0.002414928 0.001625399 -0.006970412 0.002884041 0.002342266 0.000113890 0.001667706 -0.015664473 0.004862229 0.002278305 0.013138077 0.004459687 -0.004679820 -0.002016588 0.002094704 -0.006963039 -0.003098032 -0.001924869 -0.000269315 0.006223152 -0.001691366 -0.000273823 0.006349318 0.001912646 0.007250966 -0.002493404 0.007352325 0.000385392 0.001527334 0.000904226 0.000285635 -0.008186359 -0.001652658 -0.001073966 0.014354887 0.006847883 -0.001913903 -0.002177167 0.006931450 0.003974859 0.000137663 0.005769092 0.002385537 0.014600036 -0.004214021 -0.006075703 0.001244105 0.002081943 -0.002964105 -0.005421354 0.003914369 0.005310455 0.000937003 -0.004090364 -0.004116928 -0.000962811 -0.006774448 0.002275752 -0.000594678 -0.004163588 -0.005011304 -0.001413058 0.004758255 0.007848417 -0.002019728 0.003664130 0.006591021 0.005656735 0.026237292 0.007163997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.951194913537 -846.951195395199 -0.000000481662 -846.951121571211 0.000073823988 -846.951122015397 -0.000000444186 -846.951121963040 0.000000052357 -846.951122058043 -0.000000095002 -846.951122058930 -0.000000000888 -846.951122059085 -0.000000000155 -846.951122059105 -0.000000000020 -846.951122059115 -0.000000000010 -846.951122059 10 8.425561637651e+02 -4.963416308224e+03 1.776991476147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13233 0.85936 0.94516 0.90137 0.99253 1.12849 1.30764 0.20212 0.32399 0.47787 1.15940 0.83087 0.82924 0.76621 0.89399 0.90787 1.20561 0.05967 0.04174 0.38048 1.15939 0.83088 0.82874 0.76122 0.89639 0.89482 1.22002 0.06419 0.03039 0.39973 1.17434 0.81414 0.73285 0.63445 0.79134 0.92214 0.91543 0.03527 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-0.000006923 -0.000038604 0.000033057 0.000027656 0.000065463 -0.000002106 0.000001958 -0.000025039 0.000005129 -0.000016067 0.000013857 0.000009782 -0.000014824 -0.000005308 0.000002258 -0.000008658 -0.000016010 0.000000987 0.000000499 -0.000012607 -0.000005647 0.000015937 -0.000017369 -0.000011121 0.000008488 0.000006953 -0.000025542 0.000020949 -0.000011989 -0.000006571 -0.000006693 -0.000031099 -0.000012294 0.000028352 -0.000002810 -0.000001797 0.000021908 0.000020395 0.000010216 0.000015331 -0.000007187 -0.000016057 -0.000005693 -0.000015444 0.000003534 -0.000002367 0.000008803 0.000004028 0.000002417 -0.000015904 -0.000014530 -0.000004450 0.000016339 0.000026398 0.000006056 -0.000001686 0.000038144 0.000014807 0.000005276 0.000037461 0.000008097 248.19469999999984 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000058696 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3807.inp" -scrdir="/scratch/" chk=000058696-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000058696 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 16 14 14 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 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 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 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 (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| 0.000213 0.000050 0.077090 0.025521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.9175753245 252 584 252 75 75 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.113451 0.000000 6.499278 3.825734 0.000000 8.657106 1.484739 2.518591 0.000000 10.840339 1.485944 4.447381 2.471318 0.000000 10.893188 1.485849 4.964199 2.471305 2.447281 0.000000 7.944508 2.509517 1.482381 1.545888 3.179693 3.796743 0.000000 12.306846 2.499221 5.850322 3.833875 1.542293 2.929754 4.474312 0.000000 12.354878 2.497574 6.265092 3.832977 2.927088 1.542671 4.946184 2.531953 0.000000 13.023546 2.951683 6.715233 4.369413 2.540150 2.541808 5.362470 1.545760 1.545975 0.000000 6.181450 4.953690 1.483693 3.831498 5.340760 6.237741 2.472824 6.650532 7.413923 7.720998 0.000000 5.770144 4.457066 1.481902 3.091852 5.415595 5.289774 2.462135 6.771451 6.667202 7.403853 2.443873 0.000000 4.930195 6.206311 2.471483 4.930506 6.559791 7.399372 3.802284 7.957894 8.686016 8.990996 1.538828 2.976320 0.000000 4.245324 5.926644 2.510782 4.506960 6.789523 6.736949 3.830480 8.199972 8.154594 8.865359 2.839731 1.525077 2.547914 0.000000 3.699394 6.650874 2.875899 5.247310 7.272555 7.642183 4.335911 8.709243 9.030422 9.556079 2.529931 2.572571 1.522015 1.422732 0.000000 3.758851 6.838233 3.808166 5.438179 7.845417 7.425874 4.996170 9.232211 8.865619 9.733157 4.239370 2.540531 3.837365 1.412818 2.440897 0.000000 2.385070 8.038102 4.282798 6.613362 8.649686 8.982900 5.747015 10.101978 10.398246 10.938590 3.828611 3.859949 2.548253 2.450176 1.411485 2.802027 0.000000 1.407652 8.727761 5.155494 7.277423 9.497508 9.504480 6.581603 10.951732 10.957777 11.646685 4.964275 4.365832 3.852826 2.841262 2.457637 2.434398 1.413741 0.000000 2.501054 8.202178 4.972642 6.775605 9.145330 8.805883 6.272636 10.564041 10.261074 11.099875 5.139050 3.855348 4.368138 2.470219 2.846206 1.412303 2.451018 1.416941 0.000000 1.463024 11.001008 7.563476 9.547161 11.840027 11.641576 8.962600 13.298241 13.115596 13.897964 7.408333 6.637716 6.257487 5.147377 4.907676 4.297523 3.721910 2.451758 2.886721 0.000000 8.502740 2.173737 2.688144 1.118063 2.655590 2.961514 2.176147 4.151632 4.359956 4.679585 3.985867 3.382819 4.829514 4.577645 5.181621 5.516818 6.480297 7.172887 6.761084 9.417236 0.000000 8.398246 2.100941 2.825140 1.106094 3.380770 2.512279 2.180024 4.591977 3.972943 4.840755 4.254489 2.827315 5.237892 4.241352 5.237555 4.926731 6.544217 7.004457 6.307071 9.147235 1.787946 0.000000 10.897377 2.155722 4.759223 2.789575 1.123774 2.735147 3.726495 2.185782 3.347526 2.825285 5.725449 5.722381 6.757733 6.991954 7.440215 8.008419 8.762152 9.589421 9.257730 11.882352 2.519901 3.652127 0.000000 10.425658 2.120996 4.011446 2.656931 1.105031 3.400258 2.810526 2.179666 3.929581 3.498211 4.646020 5.191094 5.886789 6.484164 6.778562 7.668293 8.147365 9.115990 8.911367 11.518095 2.814358 3.715803 1.791936 0.000000 10.512784 2.112468 4.938175 2.648167 3.395370 1.106364 3.903602 3.928981 2.183594 3.502058 6.274632 4.951979 7.398566 6.379802 7.438257 6.901903 8.739008 9.120690 8.292979 11.156715 3.295220 2.221153 3.733641 4.218001 0.000000 10.957712 2.163171 5.271305 2.797702 2.745083 1.123620 4.292680 3.355854 2.183288 2.828188 6.609111 5.604583 7.613829 6.944748 7.822723 7.585795 9.110649 9.602279 8.913718 11.681578 2.861898 2.837140 2.552044 3.745084 1.796060 0.000000 8.254782 2.753397 2.171530 2.174948 3.634245 3.936934 1.119299 4.663440 4.910002 5.492187 2.891029 2.706293 4.326706 4.119782 4.742183 5.175584 6.130168 6.883420 6.483282 9.214289 3.093590 2.488843 4.398188 3.333989 3.868034 4.667189 0.000000 8.505259 2.719460 2.098565 2.173110 2.849955 4.173943 1.105763 4.086003 5.129142 5.231181 2.570098 3.389321 3.942007 4.594465 4.814596 5.869140 6.200421 7.196664 7.063215 9.627725 2.555283 3.085652 3.437576 2.135127 4.529004 4.643503 1.788359 0.000000 12.895792 3.449170 6.473216 4.639222 2.177282 3.925752 5.176596 1.107328 3.501182 2.196320 7.144919 7.531699 8.392461 8.896625 9.273501 9.997169 10.642923 11.574406 11.287152 13.948793 4.776025 5.497067 2.488483 2.512251 4.970986 4.162961 5.472482 4.603567 0.000000 12.400653 2.767466 5.909030 4.102695 2.167989 3.348004 4.458137 1.107203 2.819431 2.182205 6.579947 6.801729 7.993827 8.258727 8.766226 9.307921 10.173464 11.037537 10.652018 13.402656 4.650700 4.817431 3.094451 2.480333 4.163600 4.046665 4.401304 4.052154 1.788288 0.000000 12.447758 2.762283 6.335662 4.098520 3.341482 2.167056 4.949603 2.816069 1.107333 2.181168 7.382223 6.689842 8.748942 8.208515 9.097296 8.923897 10.478567 11.040951 10.334301 13.210025 4.843408 4.198372 4.036342 4.162762 2.478592 3.091613 4.670301 5.143657 3.839881 2.651581 0.000000 12.976234 3.448330 7.111197 4.639579 3.924618 2.178069 5.870146 3.501662 1.107310 2.197157 8.339312 7.371148 9.555921 8.825964 9.789370 9.410257 11.124684 11.585832 10.796985 13.649598 5.087784 4.594362 4.156234 4.971937 2.521301 2.483805 5.832105 6.143839 4.357823 3.842310 1.788810 0.000000 14.056230 3.946778 7.701003 5.403741 3.505532 3.506564 6.302308 2.195270 2.194879 1.106546 8.642536 8.389496 9.962614 9.871690 10.561427 10.738784 11.954653 12.673259 12.117541 14.932173 5.769247 5.849543 3.842670 4.346420 4.349657 3.843413 6.324930 6.119834 2.561724 2.506369 2.505933 2.560448 0.000000 13.165037 3.384396 7.009113 4.624338 2.828827 2.830342 5.776742 2.180725 2.181404 1.110110 8.078485 7.708875 9.230218 9.105665 9.775941 9.945313 11.122140 11.813085 11.277108 14.024779 4.682426 5.092598 2.655271 3.834066 3.841241 2.658503 6.085894 5.648360 2.497515 3.094147 3.094000 2.500577 1.781658 0.000000 6.300458 5.335881 2.165868 4.338894 5.851789 6.604492 2.865431 7.028151 7.686660 8.092810 1.121060 2.693439 2.189406 3.074050 2.877166 4.346768 4.067446 5.105506 5.229126 7.477157 4.730262 4.642549 6.400008 5.166031 6.534865 7.127885 2.842852 3.043722 7.589908 6.788234 7.495582 8.619274 8.945907 8.577991 0.000000 7.072558 4.874864 2.110043 3.966570 4.959757 6.273684 2.603358 6.197220 7.325824 7.416226 1.105225 3.387480 2.178255 3.903195 3.479184 5.312880 4.690808 5.922322 6.190633 8.359747 4.053758 4.635809 5.350899 4.102035 6.493174 6.639852 3.118831 2.212151 6.550143 6.124813 7.311457 8.317817 8.295123 7.770079 1.794202 0.000000 6.230412 4.145673 2.116257 2.764833 5.224430 4.711457 2.739108 6.583285 6.169299 7.008388 3.387159 1.105955 3.866363 2.154910 3.361011 2.732713 4.535162 4.837316 4.104598 6.947539 2.969728 2.204395 5.409757 5.218020 4.284983 4.900820 3.070595 3.760244 7.394100 6.734210 6.307212 6.753400 8.024198 7.221101 3.749979 4.208560 0.000000 6.210441 4.578261 2.150992 3.432685 5.670745 5.378056 2.676041 6.872640 6.624040 7.478082 2.842877 1.125470 3.612600 2.167000 3.215653 2.906389 4.421131 4.828939 4.216808 6.998906 4.022473 3.063699 6.161399 5.464714 4.915520 5.887121 2.430003 3.638425 7.711807 6.736412 6.467083 7.328554 8.385122 7.925697 2.642069 3.770764 1.787075 0.000000 4.969109 7.084416 3.432415 5.891197 7.355521 8.344766 4.636282 8.685436 9.565467 9.811878 2.183517 3.931636 1.107024 3.389059 2.170247 4.559196 2.725946 4.108224 4.868673 6.371806 5.838473 6.244190 7.608373 6.582286 8.364202 8.612183 5.041226 4.633103 9.061059 8.642861 9.563859 10.477043 10.742180 10.097158 2.475043 2.560697 4.894671 4.390371 0.000000 5.264345 6.226898 2.766524 4.950404 6.407487 7.397145 4.034749 7.855630 8.708666 8.888243 2.159922 3.481144 1.107637 3.121819 2.156991 4.354658 2.987527 4.273479 4.838895 6.599888 4.606112 5.360912 6.433091 5.739519 7.510048 7.464096 4.785990 4.047038 8.191475 8.029613 8.900857 9.562978 9.890621 9.004417 3.087255 2.434037 4.155185 4.321140 1.783537 0.000000 4.658036 6.640841 4.160291 5.324176 7.790618 7.033237 5.110982 9.110291 8.448402 9.451142 4.856043 2.728916 4.717123 2.171816 3.435420 1.097711 3.899733 3.425776 2.166440 4.952629 5.497859 4.617287 7.970028 7.757241 6.380046 7.204160 5.184637 6.099793 9.953865 9.186144 8.494887 8.893993 10.434154 9.671970 4.911788 5.914622 2.576007 2.898515 5.506281 5.215128 0.000000 2.557361 8.728493 4.929501 7.335195 9.200943 9.761143 6.379681 10.646393 11.150377 11.581033 4.220857 4.753570 2.769881 3.449795 2.184706 3.897471 1.095649 2.161438 3.432841 4.016806 7.144233 7.387365 9.293418 8.601879 9.599997 9.876794 6.805656 6.675982 11.101576 10.715321 11.236563 11.924235 12.588635 11.752484 4.479920 4.906351 5.484884 5.318189 2.569141 3.067998 4.995140 0.000000 2.797049 8.953207 5.936952 7.553478 9.974274 9.427146 7.167997 11.371678 10.877874 11.805880 6.192787 4.714375 5.461914 3.452923 3.940020 2.174004 3.451900 2.196295 1.093988 2.589585 7.553962 6.971123 10.069889 9.815747 8.826768 9.510073 7.325813 8.018775 12.136409 11.468143 10.952131 11.332221 12.816965 11.967927 6.238899 7.255938 4.810241 4.981851 5.945942 5.910680 2.484615 4.345995 0.000000 2.047844 11.998586 8.482665 10.537676 12.784754 12.676156 9.909075 14.254738 14.153951 14.896750 8.219065 7.638362 6.976029 6.127925 5.730846 5.364324 4.432775 3.330553 3.960439 1.100172 10.371914 10.181959 12.808433 12.419458 12.219053 12.700789 10.181584 10.518207 14.869520 14.362135 14.254590 14.704589 15.935703 15.010392 8.289534 9.119183 7.986891 8.012379 6.965881 7.271677 6.049528 4.486765 3.683285 0.000000 2.133341 10.852964 7.607576 9.392341 11.712020 11.381964 8.981679 13.185767 12.883200 13.689201 7.649423 6.632189 6.534959 5.199027 5.137389 4.223753 4.089572 2.775101 2.872462 1.107886 9.190892 8.933148 11.673419 11.476048 10.882313 11.333446 9.299433 9.696220 13.846119 13.366656 13.051253 13.348816 14.741507 13.745453 7.829566 8.607296 6.769219 7.084294 6.811477 6.759080 4.746265 4.513561 2.382923 1.804765 0.000000 2.133746 11.037014 7.678671 9.623658 11.973264 11.645257 9.009019 13.382592 13.079514 13.949190 7.541747 6.625321 6.545021 5.200793 5.141076 4.223425 4.092549 2.776701 2.871710 1.107898 9.617780 9.149963 12.102359 11.675771 11.080931 11.769256 9.128592 9.735904 14.094366 13.414442 13.094795 13.597314 14.952934 14.146727 7.461206 8.549716 6.953639 6.813280 6.655398 7.040846 4.744960 4.516685 2.380876 1.804630 1.808990 0.000000 C17H26N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,10,8,9,16,19,13,5,6,11,4,7,17,12,15,14,18,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,13.3,15.3,16.3,17.3/rA:46ONNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s8s9;s3;s3;s11;s12;s13s14;s14;s15;s1s17;s16s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1623830 0.0996349 0.0936194 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= 14878 NPrTT= 74418 LenC2= 12060 LenP2D= 37736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.617221736372 -846.724010579080 -0.106788842708 -846.936317978641 -0.212307399560 -846.935227774478 0.001090204163 -846.950413630307 -0.015185855829 -846.951177889642 -0.000764259335 -846.951206715547 -0.000028825905 -846.951212012470 -0.000005296923 -846.951120587416 0.000091425054 -846.951120619092 -0.000000031676 -846.951121030136 -0.000000411043 -846.951121180854 -0.000000150719 -846.951121194643 -0.000000013789 -846.951121195072 -0.000000000429 -846.951121195146 -0.000000000074 -846.951121195142 0.000000000004 -846.951121195 16 8.425561613657e+02 -4.963416328361e+03 1.776991470476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 4160749568 MDV= 3652417082 LenX= 3652417082 LenY= 3652353137 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229886. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.35D+02 9.80D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.21D+02 3.31D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.05D-01 5.61D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.79D-04 1.61D-03. 67 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.55D-08 6.83D-06. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.87D-13 4.99D-08. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.29D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.47D-15 Solved reduced A of dimension 625 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.393 -8.402 190.948 -8.635 -6.088 132.711 395.482 -4.966 352.748 -20.230 -20.298 232.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2713.500S 2017-05-28T10:37:06.000+02:00 -18.78438 -13.98349 -13.97987 -9.95451 -9.94591 -9.91721 -9.91412 -9.91010 -9.90940 -9.90920 -9.90863 -9.90603 -9.90015 -9.89888 -9.89832 -9.89136 -9.89041 -9.88615 -9.88493 -9.88483 -0.95935 -0.84176 -0.82955 -0.77024 -0.71662 -0.70298 -0.69138 -0.67182 -0.65948 -0.65317 -0.62392 -0.59018 -0.56904 -0.55380 -0.54486 -0.53661 -0.51741 -0.48654 -0.48346 -0.46503 -0.44112 -0.43546 -0.42726 -0.40739 -0.40669 -0.40487 -0.39556 -0.39393 -0.39003 -0.38125 -0.37592 -0.36895 -0.36462 -0.35876 -0.35422 -0.34138 -0.33859 -0.33459 -0.33171 -0.32315 -0.31656 -0.31132 -0.29574 -0.29288 -0.28462 -0.28279 -0.27487 -0.27012 -0.26550 -0.26161 -0.25797 -0.21108 -0.18164 -0.15844 -0.15623 -0.03093 -0.01437 0.04977 0.07643 0.08452 0.09244 0.09520 0.10118 0.10338 0.10584 0.10874 0.10978 0.11419 0.11522 0.12703 0.12849 0.13212 0.14227 0.14950 0.15562 0.15770 0.16232 0.16644 0.16959 0.17049 0.17248 0.17819 0.18039 0.18270 0.18365 0.19088 0.19580 0.20065 0.20278 0.20518 0.20647 0.20864 0.21639 0.21885 0.22248 0.22549 0.23564 0.23955 0.24053 0.25335 0.25912 0.26713 0.26894 0.28312 0.28854 0.29706 0.30086 0.30179 0.30359 0.31179 0.31707 0.32345 0.32754 0.33061 0.33797 0.34724 0.35516 0.35723 0.36104 0.36288 0.36830 0.37888 0.38518 0.38915 0.39600 0.39973 0.40676 0.41382 0.41902 0.42793 0.43315 0.43402 0.43960 0.44422 0.44751 0.46203 0.46652 0.47376 0.48262 0.48608 0.50019 0.50272 0.51620 0.51907 0.54802 0.55285 0.55752 0.57701 0.58788 0.60972 0.63291 0.63944 0.65929 0.68823 0.70975 0.73314 0.74178 0.75918 0.78308 0.79221 0.80030 0.82214 0.83503 0.84731 0.86193 0.86959 0.87537 0.91230 0.92442 0.93322 0.94421 0.95031 0.96041 0.97180 0.97879 0.98858 1.01057 1.01409 1.02290 1.03100 1.04880 1.05200 1.06065 1.06154 1.07901 1.09370 1.10647 1.11266 1.12428 1.13219 1.14131 1.14619 1.14714 1.16533 1.17731 1.18915 1.20173 1.21701 1.21883 1.26882 1.27428 1.29921 1.34857 1.37093 1.38600 1.43534 1.45658 1.47590 1.50179 1.57815 1.63004 1.78863 22.33054 22.49040 22.51744 22.53721 22.56058 22.58779 22.59085 22.60159 22.61276 22.64474 22.66903 22.67687 22.68002 22.69688 22.71649 22.74178 22.80976 31.55951 31.56403 41.56526 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 O N N 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 -0.270876 -0.075099 -0.085760 -0.366269 -0.356166 -0.369777 -0.350308 -0.395294 -0.388718 -0.398439 -0.381967 -0.485965 -0.535989 0.272350 0.306375 -0.386213 -0.541694 0.330071 -0.388606 -0.537072 0.197704 0.210273 0.171512 0.202536 0.209428 0.165448 0.187504 0.208297 0.190129 0.204783 0.203410 0.190375 0.212794 0.188713 0.187775 0.213249 0.229395 0.189221 0.208984 0.233495 0.226516 0.255367 0.238845 0.242448 0.218842 0.218373 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 O N N C C C C C C C C C C C C C C C C C -0.270876 -0.075099 -0.085760 0.041708 0.017882 0.005100 0.045493 -0.000382 0.005067 0.003068 0.019057 -0.067349 -0.093510 0.272350 0.306375 -0.159697 -0.286327 0.330071 -0.149761 0.142591 0.00000 -7.62301883e-02 -5.40016716e-01 8.34165606e-02 2.81392840e+02 -8.40180631e+00 1.90948003e+02 -8.63490339e+00 -6.08766790e+00 1.32711172e+02 -25.6305 -7.3816 -4.8412 -0.0009 -0.0007 -0.0006 8.0576 19.9186 35.6534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1787 19.4234 35.6068 49.7233 81.5618 102.0663 120.9197 125.6514 167.9567 182.8168 202.3591 229.1971 232.3193 241.2774 263.0219 300.1813 326.6318 335.5674 342.4014 370.2552 391.2907 417.8462 436.6670 444.5675 450.6697 482.7120 505.8953 544.1744 562.9339 583.3275 622.8207 706.6827 714.6759 748.4118 759.5759 788.6851 800.2427 804.4620 821.9132 853.3604 855.7342 878.4560 889.7270 906.0088 924.8581 934.4112 957.5304 985.2374 988.9615 997.0674 1008.5712 1044.8504 1050.9282 1058.2403 1071.0637 1090.3113 1104.8242 1109.4139 1112.7789 1118.7588 1140.7126 1143.7247 1144.5126 1150.7673 1157.0571 1174.2983 1191.2514 1203.0386 1216.9903 1229.2138 1248.8082 1252.0399 1259.8642 1264.5987 1265.0776 1273.4882 1290.2369 1297.2594 1320.2426 1328.5264 1334.3492 1336.9592 1338.9420 1346.7004 1353.4532 1371.0901 1379.6226 1394.5782 1399.3865 1429.3337 1438.6194 1442.4947 1449.9725 1458.3216 1459.6963 1463.4767 1464.5802 1465.4808 1466.2241 1473.6259 1474.1110 1479.6512 1484.5585 1500.0266 1587.4321 1628.1319 2788.3240 2814.1737 2824.8457 2844.9859 2866.2109 2884.8047 2954.5875 2965.5496 2980.4806 2983.5359 2985.5150 3007.9740 3016.6633 3021.3786 3030.3990 3033.5585 3035.9537 3037.6416 3040.6471 3041.4665 3044.6821 3053.9505 3112.1127 3120.3651 3142.3714 3161.7373 3.0156 4.1949 3.8357 3.5417 3.2616 2.8793 2.7587 3.3531 3.6125 2.6222 2.7068 1.8155 1.2236 2.2578 2.8517 2.1060 2.5909 3.7168 3.5384 2.4515 2.1366 3.3057 2.7414 2.9541 2.9778 3.6453 3.2786 3.9548 2.2591 3.3991 3.3792 3.2542 3.9124 2.9825 3.7303 1.3318 1.3993 1.4206 2.8625 1.4345 2.6961 2.0555 2.4022 2.3557 1.3868 2.3552 1.3025 2.8228 1.7963 2.7608 3.1672 2.1381 1.8591 2.2410 2.6792 1.5995 2.7210 2.3334 1.2605 2.5885 1.5883 1.7752 1.5167 1.4316 2.3065 1.4112 1.1372 1.5407 2.3076 1.3132 1.6201 2.7193 1.3460 1.2659 1.4285 1.2605 1.4000 1.3338 1.3370 1.3100 1.5012 1.4302 1.4489 1.4980 1.5472 1.7378 1.5117 2.7407 1.4372 2.2805 1.4578 1.1134 1.0913 1.0815 1.0873 1.1001 1.0923 1.0504 1.0891 1.0831 1.0803 1.1021 1.0989 2.5554 7.1511 6.9945 1.0715 1.0716 1.0700 1.0709 1.0697 1.0691 1.0331 1.0626 1.0602 1.0614 1.0611 1.0858 1.0860 1.0872 1.0930 1.0907 1.0920 1.0976 1.1038 1.0898 1.1032 1.1035 1.0892 1.0990 1.0916 1.0935 0.0007 0.0009 0.0029 0.0052 0.0128 0.0177 0.0238 0.0312 0.0600 0.0516 0.0653 0.0562 0.0389 0.0774 0.1162 0.1118 0.1629 0.2466 0.2444 0.1980 0.1927 0.3401 0.3080 0.3440 0.3563 0.5004 0.4944 0.6900 0.4218 0.6815 0.7723 0.9575 1.1774 0.9843 1.2681 0.4881 0.5280 0.5417 1.1393 0.6155 1.1632 0.9346 1.1204 1.1393 0.6989 1.2116 0.7036 1.6144 1.0351 1.6171 1.8982 1.3752 1.2097 1.4786 1.8109 1.1203 1.9569 1.6921 0.9196 1.9089 1.2177 1.3682 1.1705 1.1170 1.8194 1.1466 0.9508 1.3138 2.0136 1.1691 1.4886 2.5116 1.2588 1.1928 1.3470 1.2045 1.3732 1.3225 1.3731 1.3623 1.5748 1.5062 1.5304 1.6007 1.6699 1.9248 1.6953 3.1405 1.6582 2.7450 1.7776 1.3650 1.3518 1.3551 1.3650 1.3882 1.3805 1.3292 1.3795 1.3858 1.3831 1.4217 1.4269 3.3877 10.6173 10.9242 4.9084 5.0003 5.0305 5.1067 5.1777 5.2422 5.3134 5.5059 5.5488 5.5668 5.5725 5.7880 5.8227 5.8473 5.9138 5.9140 5.9300 5.9670 6.0126 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