Gaussian 09 GINC-KIMIK2070 CBGUSER 000216738 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:10,11,23,21,22,18,16,19,20,15,13,5,6,3,4,14,8,7,17,12,9,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:51NNCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s8;s7;s7;s9;s9;s12;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18331.inp" -scrdir="/scratch/" chk=000216738.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 000216738 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 3 4 7 5 6 8 5 24 25 6 26 27 28 29 30 31 10 11 32 9 33 34 12 13 35 36 37 38 39 40 14 15 16 41 17 42 43 18 44 18 45 19 20 46 21 47 22 48 23 49 23 50 51 1.5018 1.5019 1.5134 1.4996 1.5012 1.5033 1.5415 1.1126 1.1113 1.5419 1.1111 1.1122 1.1115 1.1127 1.1101 1.1121 1.5375 1.5372 1.1224 1.5116 1.1136 1.1153 1.408 1.4054 1.0946 1.0982 1.0947 1.0946 1.0947 1.0982 1.5075 1.4065 1.3949 1.089 1.5071 1.1105 1.1141 1.3943 1.09 1.3989 1.0876 1.4023 1.4042 1.0882 1.3986 1.0871 1.3954 1.0943 1.3975 1.0882 1.4 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 4 5 5 6 1 1 1 5 5 24 1 1 1 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 1 1 1 10 10 11 2 2 2 9 9 33 8 8 12 7 7 7 35 35 36 7 7 7 38 38 39 9 9 14 9 9 16 12 12 12 17 17 42 12 12 18 13 13 18 14 14 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 7 6 8 8 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 10 11 32 11 32 32 9 33 34 33 34 34 12 13 13 35 36 37 36 37 37 38 39 40 39 40 40 14 15 15 16 41 41 17 42 43 42 43 43 18 44 44 18 45 45 19 20 20 16 46 46 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 108.3457 111.6245 111.4845 109.299 111.3596 110.0051 109.91 112.6347 108.7373 109.6884 108.4632 107.2871 109.5538 108.8181 112.6787 108.6436 109.6639 107.3823 109.6676 112.7707 108.1199 109.6315 109.1585 107.403 109.2191 108.4595 112.8974 109.1873 109.4659 107.5396 109.5151 109.6725 111.0112 109.1345 108.7461 108.7284 110.8221 112.7216 107.56 110.2964 109.3348 105.9061 122.4628 118.1206 119.4112 111.052 110.8419 112.2255 107.5804 107.4674 107.4619 112.2449 111.0484 110.8747 107.4295 107.4837 107.5444 122.5071 119.2182 118.2686 120.8806 119.6797 119.4397 111.6393 109.138 111.0841 111.0639 108.5423 105.1911 120.9035 119.3179 119.7751 119.7358 120.1244 120.1398 120.6765 119.6066 119.7158 119.8505 120.0491 120.1003 119.9558 120.2754 119.7688 120.0436 119.2328 120.7235 120.2695 119.7616 119.9689 120.23 119.9093 119.8607 119.7852 120.1386 120.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 11 11 11 32 32 32 1 1 1 10 10 10 32 32 32 2 2 33 33 34 34 8 8 13 13 8 8 12 12 9 9 9 15 15 15 9 9 14 14 9 9 41 41 12 12 42 42 43 43 12 12 44 44 13 13 45 45 14 14 20 20 14 14 19 19 17 17 47 47 17 17 48 48 19 19 49 49 20 20 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 24 25 5 24 25 6 26 27 6 26 27 10 11 32 10 11 32 3 28 29 3 28 29 4 30 31 4 30 31 9 33 34 9 33 34 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 13 12 13 12 13 14 15 14 15 16 41 16 41 17 42 43 17 42 43 18 44 18 44 18 45 18 45 19 20 19 20 19 20 16 46 16 46 15 46 15 46 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 60.3212 -62.3112 178.911 -176.5496 60.818 -57.9598 -61.0371 -179.6858 61.3366 175.7491 57.1003 -61.8772 178.666 58.9283 -61.243 -60.009 -179.7466 60.082 59.3446 -63.133 178.2692 -178.9095 58.6129 -59.9849 -59.9978 -178.8992 62.0308 177.4428 58.5413 -60.5286 62.713 -61.4531 -177.8225 -175.9519 59.882 -56.4874 -59.9557 64.3688 -178.2378 64.4005 -171.275 -53.8817 -178.7142 -54.3896 63.0037 61.3377 179.7855 -62.735 -179.9055 -61.4577 56.0218 -62.8163 55.6316 173.1111 -171.6193 -52.0919 68.0678 -51.5522 67.9753 -171.8651 66.9145 -173.558 -53.3983 -68.6794 171.0454 51.544 171.3505 51.0752 -68.4262 52.8727 -67.4026 173.096 71.8404 -109.0116 -162.6208 16.5272 -46.5528 132.5952 0.0341 179.1162 -179.1033 -0.0211 -179.0292 1.0567 0.1456 -179.7685 -121.2512 115.5906 0.0555 59.6583 -63.4998 -179.035 -0.0412 179.2749 179.0799 -1.6039 -0.2065 179.9067 179.7078 -0.1791 -104.6693 75.7239 17.3869 -162.2198 132.5605 -47.0463 -0.019 179.8699 -179.3321 0.5569 0.142 -179.7468 -179.9711 0.14 -179.6314 0.3264 -0.0251 179.9328 179.712 -0.3739 0.1015 -179.9845 -0.0474 179.9691 179.9945 0.011 -0.1057 179.8936 179.9816 -0.0191 0.0437 -179.95 -179.9728 0.0335 0.0331 -179.9733 -179.9662 0.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16621 LenP2D= 51660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.13D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00251 0.00303 0.00351 0.00452 0.00490 0.00629 0.00705 0.00748 0.00889 0.01331 0.01463 0.01490 0.01918 0.02059 0.02069 0.02076 0.02085 0.02090 0.02101 0.02105 0.02109 0.02115 0.02124 0.02126 0.02134 0.02143 0.02162 0.02194 0.02524 0.02982 0.03995 0.04107 0.04417 0.04624 0.04873 0.05112 0.05298 0.05317 0.05323 0.05574 0.05599 0.05650 0.05692 0.05859 0.06020 0.06034 0.06352 0.06592 0.07793 0.08696 0.08913 0.08962 0.09042 0.09223 0.09669 0.10036 0.10175 0.12705 0.13240 0.13685 0.14434 0.15461 0.15781 0.15939 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16035 0.16052 0.16074 0.16319 0.18037 0.19193 0.20858 0.21115 0.21985 0.22002 0.22010 0.22204 0.22538 0.23402 0.24449 0.24649 0.25370 0.26694 0.26841 0.27759 0.28228 0.29027 0.29290 0.29612 0.30091 0.31350 0.31554 0.31645 0.31871 0.31953 0.32080 0.32217 0.32238 0.32304 0.32330 0.32361 0.32393 0.32413 0.32453 0.32549 0.32576 0.32944 0.33424 0.33841 0.33964 0.33977 0.34128 0.34281 0.34418 0.34716 0.34888 0.34955 0.35019 0.35034 0.35058 0.35110 0.35152 0.35275 0.35461 0.37212 0.41346 0.41668 0.41921 0.42698 0.44777 0.45328 0.45486 0.45811 0.45846 0.46336 0.46407 0.48635 RFO step: Lambda=-9.51314982D-08. 1 2 3 0.00215686 0.00000207 0.00000000 0.00000103 0.00000015 0.00000015 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 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 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0.00069 0.00045 0.00065 0.00059 0.00007 0.00003 0.00001 0.00018 0.00015 0.00013 0.00011 0.00007 0.00006 -0.00020 -0.00012 -0.00021 0.00008 0.00016 0.00006 -0.00013 -0.00004 -0.00014 -0.00081 -0.00073 -0.00060 -0.00088 -0.00080 -0.00067 -0.00078 -0.00070 -0.00057 0.00185 0.00157 0.00204 0.00175 0.00198 0.00169 -0.00100 -0.00051 -0.00072 -0.00023 0.00027 0.00028 0.00000 0.00000 0.00315 0.00326 0.00309 0.00266 0.00277 0.00260 0.00025 0.00031 0.00072 0.00079 0.00022 0.00012 0.00022 0.00012 0.00050 0.00055 0.00050 0.00055 0.00065 0.00070 -0.00003 0.00001 -0.00010 -0.00006 -0.00021 -0.00025 -0.00011 -0.00015 -0.00001 -0.00006 -0.00005 -0.00010 -0.00005 -0.00011 -0.00001 -0.00006 0.00009 0.00011 0.00014 0.00016 0.00003 0.00008 0.00008 0.00013 -0.00007 -0.00004 -0.00009 -0.00006 0.00002 -0.00002 -0.00004 -0.00007 2.81114 2.81194 2.83984 2.80255 2.80275 2.81705 2.90439 2.12000 2.08329 2.90482 2.08327 2.11810 2.11702 2.08718 2.09195 2.11615 2.92276 2.92246 2.12382 2.88155 2.11585 2.09307 2.69668 2.68087 2.08754 2.08928 2.08528 2.08514 2.08757 2.08924 2.89924 2.68070 2.66735 2.07394 2.88572 2.09461 2.08307 2.66664 2.07233 2.67047 2.07058 2.67770 2.68283 2.07111 2.67412 2.07440 2.66657 2.07252 2.67028 2.07159 2.67586 2.07205 2.07115 1.90078 1.96820 1.96728 1.91292 1.96624 1.94976 1.94374 1.94060 1.90979 1.90003 1.88496 1.88288 1.93862 1.90895 1.94272 1.88663 1.89880 1.88655 1.93517 1.93586 1.90196 1.89659 1.90933 1.88411 1.93346 1.89903 1.94370 1.90625 1.89553 1.88498 1.93772 1.93792 1.91165 1.90590 1.88448 1.88464 1.97445 1.93615 1.86513 1.89729 1.92829 1.85913 2.13132 2.07304 2.07882 1.91456 1.91944 1.97014 1.89253 1.87041 1.89468 1.97058 1.91414 1.91951 1.87044 1.89448 1.89260 2.13229 2.07349 2.07707 2.12246 2.07260 2.08812 1.98850 1.89567 1.90404 1.90042 1.89275 1.87958 2.12223 2.07231 2.08861 2.08146 2.09863 2.10308 2.12014 2.09217 2.07087 2.08786 2.09574 2.09958 2.10857 2.08416 2.09044 2.10663 2.07084 2.10569 2.09583 2.09236 2.09499 2.09869 2.09254 2.09194 2.08574 2.09810 2.09934 0.99563 -1.12673 3.07831 -3.09008 1.07074 -1.00740 -1.00081 -3.08183 1.11790 3.08437 1.00335 -1.08011 3.12092 0.99709 -1.08275 -1.00108 -3.12491 1.07844 0.99557 -1.11331 3.09807 -3.10517 1.06913 -1.00268 -1.00277 -3.09852 1.10889 3.08849 0.99274 -1.08303 1.14543 -0.99198 -3.01179 -2.97555 1.17023 -0.84959 -1.01026 1.12169 -3.10837 1.13552 -3.01572 -0.96260 -3.10766 -0.97571 1.07742 1.02302 3.11445 -1.11690 3.11735 -1.07439 0.97744 -1.12122 0.97022 3.02205 -3.01175 -0.93175 1.18701 -0.86931 1.21069 -2.95373 1.17569 -3.02749 -0.90873 -1.19086 3.00787 0.92799 2.95001 0.86555 -1.21433 0.90511 -1.17935 3.02396 1.20620 -1.93961 -2.91808 0.21930 -0.88391 2.25346 0.03307 -3.13635 -3.10429 0.00947 -3.14072 0.00294 -0.00322 3.14044 -2.26509 1.89673 -0.14748 0.90439 -1.21697 3.02200 -0.01000 3.12272 3.10465 -0.04581 -0.00287 -3.14107 3.13664 -0.00156 -1.90876 1.23735 0.20996 -2.92711 2.25055 -0.88652 0.00397 -3.13990 -3.12867 0.01065 0.00253 -3.13678 3.14073 0.00141 3.14033 -0.00710 -0.00573 3.13003 -3.14009 0.00979 0.00590 -3.12741 0.00121 3.14031 -3.13453 0.00457 -0.00154 -3.13927 3.13160 -0.00613 0.00324 3.14108 -3.13586 0.00198 -0.00308 -3.14091 3.13465 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.009513 0.002157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.757305e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 3 4 7 5 6 8 5 24 25 6 26 27 28 29 30 31 10 11 32 9 33 34 12 13 35 36 37 38 39 40 14 15 16 41 17 42 43 18 44 18 45 19 20 46 21 47 22 48 23 49 23 50 51 1.4876 1.488 1.5028 1.483 1.4832 1.4907 1.537 1.1218 1.1024 1.5372 1.1024 1.1208 1.1202 1.1045 1.107 1.1198 1.5466 1.5465 1.1238 1.5249 1.1196 1.1076 1.427 1.4186 1.1047 1.1056 1.1035 1.1034 1.1047 1.1056 1.5342 1.4186 1.4116 1.0975 1.527 1.1085 1.1023 1.4112 1.0966 1.4131 1.0957 1.4169 1.4197 1.096 1.4151 1.0977 1.4111 1.0967 1.413 1.0963 1.4161 1.0965 1.096 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 4 5 5 6 1 1 1 5 5 24 1 1 1 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 1 1 1 10 10 11 2 2 2 9 9 33 8 8 12 7 7 7 35 35 36 7 7 7 38 38 39 9 9 14 9 9 16 12 12 12 17 17 42 12 12 18 13 13 18 14 14 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 7 6 8 8 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 10 11 32 11 32 32 9 33 34 33 34 34 12 13 13 35 36 37 36 37 37 38 39 40 39 40 40 14 15 15 16 41 41 17 42 43 42 43 43 18 44 44 18 45 45 19 20 20 16 46 46 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 108.9064 112.7487 112.7309 109.6005 112.6538 111.7187 111.3656 111.1811 109.4255 108.8611 108.0086 107.8834 111.0679 109.3712 111.3161 108.0984 108.7912 108.0947 110.8667 110.9157 108.9822 108.6606 109.4033 107.9543 110.7805 108.8057 111.366 109.2233 108.599 108.0038 111.0259 111.0185 109.5316 109.2043 107.9718 107.9898 113.1224 110.9284 106.8715 108.7052 110.4849 106.5229 122.1085 118.7786 119.1125 109.6912 109.9801 112.8807 108.4307 107.1684 108.5595 112.9116 109.6772 109.9753 107.1666 108.5356 108.444 122.173 118.8003 119.0072 121.6049 118.7545 119.6404 113.9482 108.6044 109.0961 108.8885 108.4399 107.6869 121.593 118.7365 119.6685 119.2585 120.244 120.4972 121.4904 119.8583 118.6507 119.6281 120.0758 120.296 120.8114 119.4163 119.7715 120.7047 118.6542 120.6394 120.0849 119.8805 120.0344 120.243 119.8976 119.859 119.5042 120.2121 120.2834 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 11 11 11 32 32 32 1 1 1 10 10 10 32 32 32 2 2 33 33 34 34 8 8 13 13 8 8 12 12 9 9 9 15 15 15 9 9 14 14 9 9 41 41 12 12 42 42 43 43 12 12 44 44 13 13 45 45 14 14 20 20 14 14 19 19 17 17 47 47 17 17 48 48 19 19 49 49 20 20 50 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 24 25 5 24 25 6 26 27 6 26 27 10 11 32 10 11 32 3 28 29 3 28 29 4 30 31 4 30 31 9 33 34 9 33 34 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 13 12 13 12 13 14 15 14 15 16 41 16 41 17 42 43 17 42 43 18 44 18 44 18 45 18 45 19 20 19 20 19 20 16 46 16 46 15 46 15 46 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 57.0617 -64.5306 176.4005 -177.0288 61.3789 -57.6901 -57.3433 -176.5736 64.0466 176.7369 57.5067 -61.8731 178.9421 57.2595 -61.908 -57.2363 -178.9188 61.9136 57.0553 -63.7592 177.5265 -177.8961 61.2894 -57.4249 -57.4618 -177.5443 63.52 176.9513 56.8689 -62.0669 65.5773 -56.8778 -172.61 -170.5378 67.0071 -48.7251 -57.9028 64.237 -178.1236 65.0288 -172.8313 -55.192 -178.0813 -55.9414 61.6979 58.6108 178.4435 -63.9944 178.6007 -61.5666 55.9955 -64.2473 55.5855 173.1476 -172.5495 -53.3786 68.0229 -49.8124 69.3584 -169.24 67.369 -173.4602 -52.0586 -68.1846 172.3797 53.204 169.0738 49.6382 -69.5375 51.9038 -67.5319 173.2924 69.0043 -111.2213 -167.3101 12.4643 -50.7578 129.0166 1.9524 -179.6703 -177.8214 0.5559 -179.9658 0.1524 -0.1844 179.9338 -129.9607 108.488 -8.6268 51.6652 -69.8861 172.9991 -0.5872 178.9007 177.8423 -2.6698 -0.1769 -179.9774 179.7039 -0.0966 -109.3928 70.8635 12.0009 -167.7427 128.9096 -50.834 0.229 -179.9036 -179.2542 0.6133 0.1567 -179.7104 179.9567 0.0896 179.9278 -0.4037 -0.3256 179.343 -179.9108 0.567 0.3383 -179.1839 0.064 179.9202 -179.6034 0.2528 -0.0897 -179.8712 179.4229 -0.3585 0.1899 179.9731 -179.6661 0.1171 -0.1772 -179.9602 179.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.8204 -0.3243 0.3536 0.9504 -132.0380 -136.7770 -135.2610 -0.4039 -0.2581 -0.9760 2.6540 -2.0850 -0.5690 -0.4039 -0.2581 -0.9760 51.1763 -9.7559 36.3134 32.7670 36.5695 -12.3943 9.7043 4.5494 -18.4095 6.8340 -7157.0537 -3233.5216 -1296.5504 -194.5006 274.9204 -205.1540 234.4659 323.3264 305.7181 -1762.1989 -1422.7021 -729.5431 154.3598 53.0518 -89.9160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:10,11,23,21,22,18,16,19,20,15,13,5,6,3,4,14,8,7,17,12,9,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:51NNCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s8;s7;s7;s9;s9;s12;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3168187 0.1625472 0.1242838 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= 279 279 280 280 280 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16487 LenP2D= 50990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 279 279 280 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.826772725705 -924.973880204879 -0.147107479174 -925.219799234700 -0.245919029821 -925.218773008395 0.001026226305 -925.225567116640 -0.006794108244 -925.226045799025 -0.000478682385 -925.226092357513 -0.000046558488 -925.226097961608 -0.000005604095 -925.226098001644 -0.000000040036 -925.226106624537 -0.000008622893 -925.226104835067 0.000001789469 -925.226107038180 -0.000002203112 -925.226107050884 -0.000000012704 -925.226107051726 -0.000000000842 -925.226107051792 -0.000000000066 -925.226107051898 -0.000000000106 -925.226107052 16 9.208574349337e+02 -5.993303657720e+03 2.224773397168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22757866e-01 -1.27571837e-01 1.39119505e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003552173 0.014008877 -0.004054661 -0.006152486 -0.014419146 0.008689292 -0.004877476 -0.012825329 0.001983195 -0.005602202 -0.011377159 0.005107581 0.005752192 0.011027957 -0.005461876 0.003193702 0.011839813 -0.004319187 -0.000061578 -0.007926400 0.002837073 0.000794617 0.012179784 0.003630337 -0.005199083 -0.007947953 0.006876118 0.000101504 0.001020084 0.001963910 0.001211868 -0.000413613 -0.002105449 0.001738274 0.001174144 0.003449977 -0.001681929 -0.004078265 0.000648206 -0.005536424 0.002241721 0.019100529 0.001958122 0.004791754 -0.000998498 0.002514423 -0.009338429 -0.005707411 0.003365154 -0.001009765 0.008944021 0.007854916 -0.000811005 -0.006796442 0.002408243 0.000418173 0.000317009 -0.006585400 -0.006284128 0.000774145 0.007651584 0.007420388 -0.003030963 -0.007730784 0.000422139 -0.004252932 -0.002374952 0.006975974 -0.006646067 0.000253632 0.003762272 0.001024088 0.002965313 0.001386779 0.004750332 0.004478231 -0.001455166 -0.003090289 0.001969987 0.002513268 -0.002787760 -0.001816445 -0.002049233 0.003289580 -0.003542349 0.000335375 0.003283143 0.000383817 -0.000471572 -0.001830450 -0.000473265 -0.003249485 -0.001852701 0.001369548 -0.000895691 0.000564970 -0.002461414 -0.002111359 -0.002378827 -0.004099349 -0.001200759 -0.002778977 -0.004767905 0.003450745 -0.003515840 0.000752547 -0.005377972 0.000072479 -0.000081430 0.004537921 0.004164341 0.002234676 0.001381767 -0.005561547 -0.005294640 0.004191351 -0.001118778 0.000033090 -0.004337049 0.003246272 -0.003262421 -0.003777164 0.001977276 0.000532182 0.001714391 -0.003637780 0.004224255 -0.001355297 -0.006003282 0.001953180 0.003510310 -0.000597786 0.001161290 -0.004910827 -0.002650445 0.004129253 -0.000442166 -0.003459710 0.005548947 -0.000499252 0.003958703 0.000542840 -0.000796713 0.002068118 0.003581141 0.004092187 -0.001515652 -0.005397847 0.000353382 -0.002503846 -0.001211321 0.004610338 -0.004063539 0.019100529 0.004857699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -925.234016981817 -925.234263875808 -0.000246893992 -925.234264109461 -0.000000233652 -925.234231161612 0.000032947848 -925.234237708262 -0.000006546649 -925.234233270276 0.000004437986 -925.234239924311 -0.000006654035 -925.234240035431 -0.000000111120 -925.234240036243 -0.000000000812 -925.234240036365 -0.000000000122 -925.234240036424 -0.000000000059 -925.234240036 11 9.202460864417e+02 -5.935919899254e+03 2.196385585324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.989696 -13.983845 -9.925948 -9.922017 -9.915995 -9.911998 -9.911772 -9.911541 -9.909410 -9.907592 -9.906853 -9.899912 -9.899562 -9.899199 -9.899051 -9.898085 -9.897785 -9.896693 -9.894935 -9.893698 -9.891622 -9.880182 -9.880049 -0.855061 -0.819483 -0.776824 -0.765352 -0.707819 -0.703746 -0.687175 -0.682924 -0.664928 -0.663198 -0.630957 -0.615651 -0.606140 -0.575803 -0.567688 -0.540365 -0.534694 -0.520681 -0.513059 -0.504470 -0.484771 -0.454311 -0.448646 -0.441327 -0.424444 -0.410636 -0.407731 -0.403369 -0.402119 -0.399853 -0.396015 -0.392517 -0.382588 -0.367202 -0.363812 -0.362747 -0.357321 -0.352746 -0.350486 -0.335905 -0.334793 -0.331371 -0.330654 -0.318567 -0.314696 -0.308112 -0.307625 -0.302373 -0.298190 -0.289967 -0.289711 -0.288519 -0.282804 -0.279761 -0.273578 -0.219797 -0.217538 -0.214967 -0.203828 -0.167721 -0.162063 -0.037308 -0.032793 -0.030064 -0.023702 0.071384 0.075569 0.085336 0.091967 0.095436 0.099734 0.102805 0.104962 0.110539 0.113447 0.116454 0.124869 0.127594 0.129773 0.133733 0.136687 0.141858 0.142637 0.145966 0.146715 0.149735 0.151246 0.156167 0.161737 0.163139 0.167177 0.172526 0.177589 0.181559 0.182900 0.185252 0.186227 0.194608 0.196291 0.200532 0.207742 0.210676 0.217482 0.221993 0.226009 0.235019 0.238297 0.241550 0.245513 0.248143 0.257429 0.264552 0.265603 0.274588 0.281004 0.285804 0.288485 0.295580 0.300052 0.307541 0.311425 0.320208 0.323369 0.325731 0.329533 0.340094 0.347115 0.351394 0.352643 0.354119 0.358886 0.362392 0.365680 0.372140 0.375947 0.378849 0.379962 0.383483 0.389424 0.390189 0.397365 0.400517 0.406824 0.410356 0.412587 0.417567 0.422205 0.424941 0.429706 0.436742 0.440542 0.444506 0.454639 0.464788 0.466538 0.475244 0.487025 0.492905 0.499275 0.509317 0.515859 0.524459 0.530560 0.533964 0.543403 0.562173 0.568041 0.582100 0.610019 0.619371 0.626140 0.631023 0.638403 0.644861 0.654456 0.671131 0.681031 0.695607 0.722871 0.733930 0.745041 0.755220 0.768183 0.784322 0.789531 0.825815 0.841799 0.852972 0.860057 0.875835 0.903167 0.906024 0.915066 0.919752 0.927235 0.940378 0.948434 0.966864 0.973644 0.987063 0.994956 0.998052 1.016031 1.022152 1.032831 1.046298 1.049288 1.060117 1.069049 1.081454 1.084362 1.094723 1.103745 1.112111 1.126154 1.143398 1.150349 1.168300 1.174775 1.181108 1.187102 1.204107 1.218559 1.230934 1.240302 1.261078 1.262309 1.288879 1.311233 1.318229 1.329689 1.340733 1.383686 1.417822 1.429835 1.498285 1.511153 1.563925 1.574215 1.625493 22.317098 22.380752 22.494680 22.544451 22.562406 22.566180 22.574623 22.592039 22.594366 22.630077 22.645162 22.651632 22.656040 22.665508 22.686045 22.689737 22.701866 22.710165 22.726886 22.793974 22.805931 31.546739 31.553451 22.048957 22.049481 15.960792 15.956900 15.957331 15.957076 15.957314 15.956713 15.954968 15.954430 15.955538 15.955478 15.955660 15.955998 15.954900 15.955822 15.956281 15.954974 15.954058 15.955182 15.953986 15.956300 15.956473 1.647243 1.763489 1.479007 1.494212 1.478008 1.442808 1.467996 1.549540 1.606818 1.637627 1.589151 1.339657 1.546516 1.552633 1.481425 1.405688 1.457778 1.499767 1.412080 1.424307 1.235879 1.019732 1.072136 1.057444 1.149870 1.183479 1.218033 1.163524 1.171469 1.167308 1.311910 1.199022 1.325903 1.161555 1.190919 1.200639 1.233380 1.257071 1.126837 1.104362 1.171300 1.160239 1.231524 1.225563 1.153408 1.187130 1.164831 1.139979 1.319838 1.398800 1.229986 1.264313 1.460386 1.517418 1.481186 1.141206 1.143224 1.203192 1.230579 1.660335 1.637776 1.405098 1.380605 1.386875 1.453732 1.127877 1.327004 1.223279 1.282380 1.329502 1.204141 1.416470 1.357934 1.267622 1.187584 1.159592 1.169919 1.147310 1.319229 1.124655 1.184951 1.155234 1.164298 1.242240 1.205974 1.212861 1.359612 1.302028 1.223567 1.335445 1.336283 1.061403 1.142324 1.302940 1.306323 1.230163 1.115900 1.242112 1.235626 1.380321 1.292787 1.493198 1.384099 1.311845 1.386722 1.242551 1.413192 1.186616 1.186760 1.162369 1.405460 1.634981 1.316452 1.354446 1.401485 1.450085 1.501954 1.452541 1.519166 1.541254 1.355934 1.575886 1.523486 1.567248 1.632717 1.829991 1.659616 1.819596 1.549754 1.685717 1.945563 1.686534 1.783388 1.792795 1.762224 1.940015 1.970935 1.948955 1.820416 1.855483 2.007874 2.013797 1.861868 1.763889 1.628291 2.081693 1.897413 1.934158 1.946108 2.026659 1.959998 2.215394 2.086058 2.078548 2.044961 2.098212 2.094419 2.180186 2.227340 2.224998 2.023952 1.840475 1.800520 1.935248 2.080264 2.143223 1.918781 2.150319 2.020406 2.415444 2.522139 1.793817 3.224140 2.763701 2.087741 1.955983 2.102068 2.459996 2.394424 2.329659 2.211311 2.181995 2.446438 2.357563 2.409045 2.374074 2.563355 2.562664 2.579709 2.756534 2.779135 2.902547 2.885065 2.728300 2.935545 2.957185 2.794697 2.870601 2.829551 2.867386 2.936477 2.963950 2.991013 2.918750 3.008860 2.963599 2.968624 2.720581 2.686679 2.753668 2.791958 2.688209 2.724247 2.678337 2.638379 2.673180 2.623227 2.680992 2.692472 2.666933 2.721127 2.698922 2.731593 2.629320 2.860990 3.032923 2.931898 2.762326 2.815673 2.682207 2.781752 2.854013 2.805930 2.858493 2.938707 2.960538 2.941782 3.404209 3.661479 3.814405 57.409302 57.406283 57.406284 57.411581 57.408416 57.406975 57.409581 57.409240 57.408236 57.378709 57.399342 57.380528 57.399311 57.394961 57.391909 57.399594 57.389749 57.398610 57.391799 57.382815 57.385911 80.073230 80.072135 9.202460864417D+02 PT8968.200S 2017-11-22T01:35:16.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15957 0.83070 0.84079 0.79615 0.90910 1.14718 0.90573 0.09719 0.34319 0.06703 1.15956 0.83069 0.84032 0.78857 0.91050 1.14589 0.90964 0.10231 0.33461 0.06908 1.17432 0.81409 0.72812 0.66336 0.84419 0.92230 0.86426 0.05801 0.18428 0.13514 1.17433 0.81412 0.72935 0.64775 0.89892 0.88904 0.84277 0.09724 0.16981 0.10111 1.17432 0.81412 0.72917 0.64922 0.90184 0.89147 0.83835 0.11042 0.16337 0.10560 1.17434 0.81414 0.73110 0.63781 0.84459 0.92547 0.85662 0.07582 0.18558 0.13039 1.17442 0.81414 0.73474 0.52748 0.81392 0.88374 0.87101 0.01189 0.11075 0.00026 1.17431 0.81407 0.72670 0.70986 0.83044 0.91021 0.90159 0.06289 0.29287 0.15928 1.17434 0.81380 0.75239 0.40464 0.85375 0.91784 0.83320 0.02075 -0.16444 0.07008 1.17422 0.81427 0.72625 0.69097 0.89369 0.93008 0.89913 0.19320 0.24578 0.18227 1.17422 0.81427 0.72611 0.69256 0.91546 0.91534 0.89251 0.22624 0.21815 0.17815 1.17437 0.81380 0.75621 0.41579 0.85876 0.89945 0.83668 -0.01420 -0.10977 0.02475 1.17436 0.81398 0.75387 0.52539 0.86727 0.92435 0.83800 0.17080 0.16862 0.18381 1.17417 0.81408 0.71461 0.77866 0.94011 0.87783 0.89664 0.26602 0.10666 0.18185 1.17434 0.81395 0.75211 0.54252 0.86434 0.93190 0.83836 0.18194 0.12321 0.14767 1.17437 0.81411 0.75336 0.52099 0.85872 0.92780 0.84021 0.09156 0.11812 0.16573 1.17439 0.81388 0.75845 0.37593 0.90869 0.85742 0.82615 -0.19496 -0.03420 0.00432 1.17438 0.81410 0.75435 0.52594 0.86781 0.91396 0.84286 0.17844 -0.01950 0.19995 1.17436 0.81402 0.75139 0.54133 0.91617 0.87191 0.84451 0.22581 0.12175 0.19992 1.17435 0.81387 0.75276 0.55596 0.91582 0.88481 0.83203 0.15343 0.16144 0.13290 1.17439 0.81412 0.75531 0.50797 0.91304 0.87590 0.83307 0.06688 0.16198 0.13426 1.17438 0.81408 0.75434 0.51650 0.91935 0.86773 0.83629 0.14862 0.05284 0.16146 1.17438 0.81415 0.75421 0.52427 0.90199 0.87750 0.84405 0.01246 0.15640 0.19798 0.51416 0.29200 0.51469 0.27174 0.51504 0.27984 0.51193 0.29382 0.51245 0.28832 0.51131 0.25672 0.51457 0.28467 0.51184 0.29221 0.51321 0.30949 0.51422 0.27319 0.51265 0.26839 0.51446 0.27077 0.51051 0.25984 0.51807 0.25982 0.51801 0.25790 0.51441 0.27035 0.51052 0.25974 0.52094 0.23438 0.51107 0.26926 0.50897 0.25005 0.51964 0.23615 0.52026 0.25018 0.52001 0.25152 0.52154 0.23946 0.51257 0.20960 0.52059 0.25399 0.52077 0.25559 0.52058 0.25120 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096622 -0.091166 -0.388082 -0.364432 -0.377890 -0.375861 0.057665 -0.582219 0.323654 -0.749855 -0.753018 0.344154 -0.420467 -0.750620 -0.370320 -0.264984 0.509924 -0.252277 -0.461168 -0.377365 -0.236917 -0.245575 -0.257375 0.193840 0.213578 0.205124 0.194256 0.199228 0.231967 0.200762 0.195947 0.177303 0.212584 0.218958 0.214772 0.229644 0.222104 0.224092 0.215244 0.229737 0.244679 0.219674 0.240973 0.244213 0.229553 0.228478 0.239002 0.277827 0.225414 0.223644 0.228219 0.00000 -9.91200 -9.91177 -9.91154 -9.90941 -9.90759 -9.90685 -9.89991 -9.89956 -9.89920 -9.89905 -9.89808 -9.89779 -9.89669 -9.89493 -9.89370 -9.89162 -9.88018 -9.88005 -0.85506 -0.81948 -0.77682 -0.76535 -0.70782 -0.70375 -0.68717 -0.68292 -0.66493 -0.66320 -0.63096 -0.61565 -0.60614 -0.57580 -0.56769 -0.54037 -0.53469 -0.52068 -0.51306 -0.50447 -0.48477 -0.45431 -0.44865 -0.44133 -0.42444 -0.41064 -0.40773 -0.40337 -0.40212 -0.39985 -0.39601 -0.39252 -0.38259 -0.36720 -0.36381 -0.36275 -0.35732 -0.35275 -0.35049 -0.33591 -0.33479 -0.33137 -0.33065 -0.31857 -0.31470 -0.30811 -0.30763 -0.30237 -0.29819 -0.28997 -0.28971 -0.28852 -0.28280 -0.27976 -0.27358 -0.21980 -0.21754 -0.21497 -0.20383 -0.16772 -0.16206 -0.03731 -0.03279 -0.03006 -0.02370 0.07138 0.07557 0.08534 0.09197 0.09544 0.09973 0.10281 0.10496 0.11054 0.11345 0.11645 0.12487 0.12759 0.12977 0.13373 0.13669 0.14186 0.14264 0.14597 0.14671 0.14974 0.15125 0.15617 0.16174 0.16314 0.16718 0.17253 0.17759 0.18156 0.18290 0.18525 0.18623 0.19461 0.19629 0.20053 0.20774 0.21068 0.21748 0.22199 0.22601 0.23502 0.23830 0.24155 0.24551 0.24814 0.25743 0.26455 0.26560 0.27459 0.28100 0.28580 0.28848 0.29558 0.30005 0.30754 0.31143 0.32021 0.32337 0.32573 0.32953 0.34009 0.34712 0.35139 0.35264 0.35412 0.35889 0.36239 0.36568 0.37214 0.37595 0.37885 0.37996 0.38348 0.38942 0.39019 0.39736 0.40052 0.40682 0.41036 0.41259 0.41757 0.42220 0.42494 0.42971 0.43674 0.44054 0.44451 0.45464 0.46479 0.46654 0.47524 0.48703 0.49291 0.49927 0.50932 0.51586 0.52446 0.53056 0.53396 0.54340 0.56217 0.56804 0.58210 0.61002 0.61937 0.62614 0.63102 0.63840 0.64486 0.65446 0.67113 0.68103 0.69561 0.72287 0.73393 0.74504 0.75522 0.76818 0.78432 0.78953 0.82582 0.84180 0.85297 0.86006 0.87584 0.90317 0.90602 0.91507 0.91975 0.92723 0.94038 0.94843 0.96686 0.97364 0.98706 0.99496 0.99805 1.01603 1.02215 1.03283 1.04630 1.04929 1.06012 1.06905 1.08145 1.08436 1.09472 1.10375 1.11211 1.12615 1.14340 1.15035 1.16830 1.17477 1.18111 1.18710 1.20411 1.21856 1.23093 1.24030 1.26108 1.26231 1.28888 1.31123 1.31823 1.32969 1.34073 1.38369 1.41782 1.42983 1.49829 1.51115 1.56392 1.57421 1.62549 22.31710 22.38075 22.49468 22.54445 22.56241 22.56618 22.57462 22.59204 22.59437 22.63008 22.64516 22.65163 22.65604 22.66551 22.68604 22.68974 22.70187 22.71017 22.72689 22.79397 22.80593 31.54674 31.55345 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 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0.81407 0.72691 0.70556 0.82724 0.91246 0.90241 0.05907 0.28825 0.16033 1.17439 0.81384 0.75149 0.42879 0.84679 0.91255 0.82376 0.02799 -0.18083 0.08159 1.17425 0.81429 0.72498 0.69985 0.88850 0.92499 0.89422 0.19256 0.24375 0.17995 1.17425 0.81429 0.72500 0.69996 0.90692 0.91065 0.89027 0.21993 0.21332 0.18282 1.17442 0.81382 0.75412 0.45135 0.85015 0.89188 0.82665 -0.01089 -0.10812 0.03598 1.17440 0.81401 0.75328 0.54164 0.86031 0.92132 0.82876 0.16563 0.16406 0.19197 1.17419 0.81408 0.71525 0.77264 0.94706 0.86363 0.89158 0.25999 0.09971 0.18388 1.17438 0.81397 0.75142 0.55964 0.85590 0.93048 0.83030 0.17648 0.11987 0.15538 1.17441 0.81414 0.75312 0.53346 0.85138 0.92565 0.83039 0.10050 0.10813 0.16867 1.17443 0.81394 0.75684 0.39668 0.87874 0.86264 0.82914 -0.14143 -0.05929 -0.02046 1.17441 0.81413 0.75424 0.53784 0.86182 0.90921 0.83429 0.18062 -0.02444 0.20275 1.17440 0.81405 0.75060 0.56001 0.88690 0.87505 0.84979 0.22189 0.11118 0.21411 1.17438 0.81394 0.75175 0.56601 0.88924 0.88844 0.83541 0.18164 0.16258 0.12089 1.17442 0.81415 0.75509 0.51951 0.88546 0.88100 0.83622 0.10488 0.15330 0.10341 1.17442 0.81413 0.75458 0.52663 0.88985 0.86985 0.84393 0.14931 0.03563 0.17405 1.17442 0.81418 0.75409 0.53651 0.87388 0.88178 0.84744 0.04370 0.14479 0.17935 0.51002 0.31150 0.51794 0.26664 0.51815 0.27156 0.50892 0.30651 0.50957 0.30303 0.51452 0.25643 0.51569 0.28216 0.50963 0.30333 0.51301 0.31506 0.51240 0.28433 0.51507 0.26370 0.51064 0.27893 0.50771 0.26783 0.51421 0.26397 0.51420 0.26370 0.51065 0.27909 0.50770 0.26760 0.51697 0.24678 0.51143 0.26990 0.51143 0.23489 0.51583 0.24306 0.51629 0.25821 0.51626 0.25888 0.51672 0.25241 0.51401 0.22781 0.51656 0.26147 0.51656 0.26320 0.51630 0.25903 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.086483 -0.078150 -0.375357 -0.364161 -0.375566 -0.377072 0.054607 -0.570605 0.319651 -0.737345 -0.737409 0.320635 -0.415395 -0.722006 -0.367821 -0.259824 0.508760 -0.244878 -0.457969 -0.384262 -0.227444 -0.232363 -0.250120 0.178478 0.215413 0.210293 0.184564 0.187393 0.229046 0.202148 0.187040 0.171929 0.203264 0.221233 0.210436 0.224455 0.221826 0.222104 0.210266 0.224694 0.236249 0.218667 0.253683 0.241106 0.225506 0.224858 0.230870 0.258179 0.221962 0.220241 0.224674 0.00000 -3.25777381e-01 -7.04560060e-02 1.29024964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8280 -0.1791 0.3279 0.9084 -133.2267 -135.9280 -135.2506 -0.1306 0.5245 -0.5970 1.5751 -1.1262 -0.4488 -0.1306 0.5245 -0.5970 41.5954 -5.4284 37.2908 39.0153 35.0204 -9.3453 7.2824 6.3919 -17.4634 8.6984 -7451.8017 -3469.2647 -1318.4886 -305.3661 341.6514 -271.5208 254.5532 386.1344 327.6598 -1835.0055 -1478.8194 -781.6189 182.8707 76.1660 -124.6995 0 -925.23424 6.465E-9 2.144E-5 1.1710228,-0.8373266,-0.3336962,-0.0971332,0.389921,-0.4438416 C01 [X(C21H28N2)] -0.3257774 -0.070456 0.129025 @ 0.000027063 0.000021341 -0.000031974 -0.000013318 -0.000022256 0.000023500 0.000010417 -0.000049220 0.000038105 -0.000004237 -0.000047390 -0.000000883 -0.000019576 0.000040624 0.000012586 0.000035428 0.000030043 -0.000033718 0.000006808 -0.000044442 0.000032723 -0.000000380 0.000020861 -0.000002411 -0.000029684 0.000045330 0.000023948 -0.000022811 -0.000016024 0.000005518 -0.000008145 -0.000016007 -0.000027908 0.000040457 -0.000010340 -0.000028797 0.000042304 0.000002300 -0.000027833 0.000018558 0.000048323 0.000065445 -0.000008893 -0.000022403 -0.000004465 -0.000015635 0.000003255 0.000023252 -0.000078421 -0.000049919 -0.000046285 0.000008742 0.000022334 0.000000758 0.000008176 0.000046061 -0.000024224 0.000022675 0.000009275 0.000014309 0.000018039 -0.000005932 0.000020228 0.000025210 0.000035509 -0.000021695 -0.000052771 -0.000022833 -0.000022217 0.000013290 0.000019180 -0.000019395 0.000011642 -0.000014787 0.000014395 0.000007951 0.000002841 0.000006039 0.000001112 0.000024167 -0.000015407 0.000007691 -0.000027890 0.000007087 -0.000001250 0.000004279 0.000013243 -0.000004183 0.000002297 -0.000002881 0.000008346 -0.000013217 0.000016887 0.000003763 0.000009407 -0.000013432 0.000016695 -0.000012773 0.000019546 -0.000006497 0.000014065 -0.000005997 -0.000001236 -0.000005080 0.000007103 0.000013973 0.000000077 0.000001170 -0.000007453 -0.000012885 -0.000005347 -0.000007287 0.000004185 0.000020471 -0.000000507 -0.000022951 0.000015214 -0.000009757 -0.000005538 0.000008333 0.000003950 0.000006038 0.000010334 -0.000006888 0.000018670 -0.000026403 -0.000003452 -0.000013506 -0.000011733 0.000003104 0.000009160 0.000005511 0.000001306 0.000008706 0.000006907 0.000000625 0.000005784 0.000007531 -0.000010201 0.000005310 -0.000007033 -0.000009965 -0.000011090 -0.000007401 -0.000014279 0.000000192 -0.000019752 -0.000008375 -0.000008032 -0.000001543 -0.000012121 -0.000005100 -0.000011410 280.23809999999986 AuxInfo=1/0/N:10,11,23,21,22,18,16,19,20,15,13,5,6,3,4,14,8,7,17,12,9,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:51NNCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s8;s7;s7;s9;s9;s12;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216738 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:10,11,23,21,22,18,16,19,20,15,13,5,6,3,4,14,8,7,17,12,9,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:51NNCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s8;s7;s7;s9;s9;s12;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19207.inp" -scrdir="/scratch/" chk=000216738-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 000216738 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000356 0.000094 0.075244 0.024211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1894.0540086610 286 664 286 84 84 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 51 51 51 1.00e+00 60 F C21H28N2 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 0 280.23809999999986 AuxInfo=1/0/N:10,11,23,21,22,18,16,19,20,15,13,5,6,3,4,14,8,7,17,12,9,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:51NNCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s8;s7;s7;s9;s9;s12;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3168187 0.1625472 0.1242838 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= 18915 NPrTT= 94962 LenC2= 16487 LenP2D= 50990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 279 280 280 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.852673449695 -924.991232850318 -0.138559400622 -925.226385557544 -0.235152707226 -925.226712749529 -0.000327191985 -925.233919202429 -0.007206452901 -925.234110803640 -0.000191601211 -925.234144986376 -0.000034182736 -925.234156658892 -0.000011672515 -925.234165935550 -0.000009276658 -925.234163013883 0.000002921667 -925.234166530426 -0.000003516543 -925.234166613871 -0.000000083445 -925.234166614928 -0.000000001058 -925.234166615113 -0.000000000185 -925.234166615079 0.000000000034 -925.234166615 15 9.202463936262e+02 -5.935919862767e+03 2.196385293865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652384 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= 760000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.67D+02 8.51D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.39D+01 1.77D+00. 153 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.43D-01 4.28D-02. 153 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.04D-05 5.40D-04. 73 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.15D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.34D-12 6.64D-08. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 9.21D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 691 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.620 6.632 250.799 -3.948 1.414 189.006 428.298 42.470 437.777 -4.344 2.319 348.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9630.200S 2017-11-22T02:15:36.000+01:00 -13.98969 -13.98384 -9.92596 -9.92201 -9.91598 -9.91199 -9.91176 -9.91153 -9.90942 -9.90759 -9.90686 -9.89992 -9.89957 -9.89921 -9.89906 -9.89808 -9.89779 -9.89670 -9.89495 -9.89370 -9.89162 -9.88018 -9.88005 -0.85506 -0.81948 -0.77683 -0.76534 -0.70782 -0.70375 -0.68717 -0.68293 -0.66494 -0.66320 -0.63096 -0.61565 -0.60614 -0.57581 -0.56769 -0.54037 -0.53470 -0.52069 -0.51306 -0.50447 -0.48477 -0.45430 -0.44863 -0.44133 -0.42444 -0.41064 -0.40773 -0.40337 -0.40212 -0.39985 -0.39601 -0.39253 -0.38259 -0.36721 -0.36383 -0.36275 -0.35733 -0.35274 -0.35049 -0.33591 -0.33480 -0.33137 -0.33065 -0.31857 -0.31470 -0.30812 -0.30763 -0.30237 -0.29820 -0.28997 -0.28971 -0.28852 -0.28281 -0.27976 -0.27358 -0.21981 -0.21754 -0.21497 -0.20383 -0.16772 -0.16206 -0.03731 -0.03280 -0.03006 -0.02371 0.07139 0.07557 0.08533 0.09196 0.09544 0.09972 0.10281 0.10496 0.11053 0.11345 0.11646 0.12486 0.12760 0.12977 0.13374 0.13669 0.14186 0.14263 0.14597 0.14673 0.14974 0.15124 0.15617 0.16174 0.16314 0.16718 0.17253 0.17759 0.18156 0.18291 0.18526 0.18623 0.19461 0.19631 0.20054 0.20774 0.21069 0.21748 0.22199 0.22601 0.23502 0.23830 0.24155 0.24551 0.24814 0.25743 0.26455 0.26558 0.27459 0.28097 0.28578 0.28848 0.29553 0.30001 0.30754 0.31143 0.32020 0.32334 0.32571 0.32952 0.34009 0.34712 0.35137 0.35264 0.35411 0.35890 0.36240 0.36567 0.37215 0.37593 0.37885 0.37997 0.38348 0.38943 0.39020 0.39736 0.40052 0.40682 0.41036 0.41258 0.41753 0.42216 0.42495 0.42971 0.43675 0.44055 0.44450 0.45463 0.46479 0.46653 0.47524 0.48702 0.49290 0.49927 0.50931 0.51584 0.52445 0.53056 0.53398 0.54339 0.56219 0.56802 0.58210 0.61002 0.61938 0.62614 0.63103 0.63841 0.64488 0.65444 0.67106 0.68103 0.69559 0.72287 0.73391 0.74503 0.75523 0.76821 0.78433 0.78955 0.82581 0.84179 0.85301 0.86010 0.87584 0.90314 0.90602 0.91505 0.91977 0.92723 0.94037 0.94843 0.96687 0.97365 0.98706 0.99494 0.99805 1.01603 1.02216 1.03280 1.04631 1.04929 1.06012 1.06904 1.08145 1.08434 1.09473 1.10377 1.11210 1.12613 1.14339 1.15035 1.16829 1.17477 1.18111 1.18710 1.20412 1.21856 1.23094 1.24030 1.26108 1.26230 1.28887 1.31124 1.31823 1.32969 1.34073 1.38368 1.41781 1.42984 1.49829 1.51114 1.56392 1.57422 1.62550 22.31709 22.38075 22.49468 22.54445 22.56241 22.56618 22.57463 22.59204 22.59437 22.63009 22.64516 22.65163 22.65604 22.66551 22.68604 22.68973 22.70188 22.71017 22.72688 22.79397 22.80592 31.54674 31.55346 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.086397 -0.078122 -0.375158 -0.364135 -0.375553 -0.377131 0.054418 -0.570446 0.319916 -0.737292 -0.737453 0.320285 -0.415444 -0.721987 -0.367803 -0.259861 0.508933 -0.244831 -0.458024 -0.384333 -0.227448 -0.232455 -0.250064 0.178435 0.215401 0.210299 0.184508 0.187356 0.229014 0.202158 0.186987 0.171950 0.203207 0.221202 0.210447 0.224439 0.221821 0.222128 0.210284 0.224710 0.236268 0.218653 0.253656 0.241117 0.225524 0.224848 0.230888 0.258226 0.221938 0.220284 0.224637 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 N N C C C C C C C C C C C C C C C C C C C C C -0.086397 -0.078122 0.018678 0.030672 0.040817 0.012014 0.226368 -0.146036 0.319916 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