Gaussian 09 GINC-KIMIK2077 CBGUSER 000208854 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26686.inp" -scrdir="/scratch/" chk=000208854.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 000208854 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 13 16 24 8 12 32 10 13 33 16 22 41 24 47 48 9 13 25 11 26 27 14 15 16 12 28 29 30 31 17 34 35 18 19 36 37 38 20 39 21 40 23 42 23 43 24 44 45 46 1.2224 1.2224 1.2183 1.4973 1.4986 1.0334 1.4907 1.3916 1.029 1.4011 1.4733 1.0219 1.3921 1.0107 1.0035 1.55 1.5413 1.1205 1.5374 1.1038 1.1036 1.5503 1.5285 1.5616 1.541 1.1044 1.1014 1.1051 1.1117 1.5227 1.1066 1.118 1.4016 1.4045 1.0981 1.0961 1.0972 1.3988 1.0937 1.3961 1.097 1.3971 1.0898 1.3985 1.0888 1.5311 1.1218 1.1154 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 10 10 13 16 16 22 24 24 47 4 4 4 9 9 13 8 8 8 11 11 26 5 5 5 14 14 15 9 9 9 12 12 28 4 4 4 11 11 30 1 1 5 10 10 10 17 17 34 10 10 18 2 2 6 14 14 14 36 36 37 15 15 20 15 15 21 18 18 23 19 19 23 6 6 6 24 24 44 20 20 21 3 3 7 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 12 32 32 13 33 33 22 41 41 47 48 48 9 13 25 13 25 25 11 26 27 26 27 27 14 15 16 15 16 16 12 28 29 28 29 29 11 30 31 30 31 31 5 8 8 17 34 35 34 35 35 18 19 19 6 10 10 36 37 38 37 38 38 20 39 39 21 40 40 23 42 42 23 43 43 24 44 45 44 45 45 21 46 46 7 22 22 107.2866 109.8473 110.0794 124.3997 115.0197 120.5228 118.4011 120.0789 115.3699 119.2152 123.5408 115.9753 108.6572 110.7647 106.1502 110.5316 110.7665 109.8798 105.9527 110.1274 112.33 110.9325 111.2184 106.3542 111.7467 108.6561 105.1483 111.4758 108.3613 111.2929 105.2109 110.7652 111.7567 110.9115 111.7371 106.5472 107.9533 111.3513 107.091 112.3976 110.7862 107.1513 123.221 122.5373 114.2396 113.5983 109.3324 108.4537 110.4197 109.1246 105.5826 121.8757 119.0044 119.0943 120.8635 122.3482 116.6465 111.6516 112.5187 110.7075 107.4833 106.896 107.3063 120.2533 121.8814 117.8646 120.516 119.8066 119.6583 120.3765 119.3774 120.246 120.1393 119.7453 120.1147 111.0752 109.0624 108.9821 110.6757 109.9703 106.9699 119.5956 120.2124 120.1913 120.4331 123.8126 115.7109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 32 32 32 8 8 8 32 32 32 13 13 13 33 33 33 10 10 33 33 22 22 41 41 16 16 16 41 41 41 47 47 48 48 4 4 4 13 13 13 25 25 25 4 4 9 9 25 25 8 8 8 26 26 26 27 27 27 5 5 5 15 15 15 16 16 16 5 5 14 14 16 16 5 5 14 14 15 15 9 9 9 28 28 28 29 29 29 10 10 10 34 34 34 35 35 35 10 10 19 19 10 10 18 18 15 15 39 39 15 15 40 40 18 18 42 42 19 19 43 43 6 6 44 44 45 45 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 22 22 22 22 22 22 24 24 24 24 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 9 13 25 9 13 25 11 30 31 11 30 31 14 15 16 14 15 16 1 8 1 8 2 10 2 10 24 44 45 24 44 45 3 22 3 22 11 26 27 11 26 27 11 26 27 1 5 1 5 1 5 12 28 29 12 28 29 12 28 29 17 34 35 17 34 35 17 34 35 18 19 18 19 18 19 2 6 2 6 2 6 4 30 31 4 30 31 4 30 31 36 37 38 36 37 38 36 37 38 20 39 20 39 21 40 21 40 23 42 23 42 23 43 23 43 21 46 21 46 20 46 20 46 3 7 3 7 3 7 7.2901 128.8854 -111.8784 -112.3534 9.2418 128.4781 -18.8661 -142.695 100.4682 100.6288 -23.2001 -140.0369 48.7114 -74.7035 166.0561 -128.5265 108.0587 -11.1817 -0.0826 179.4055 177.0117 -3.5003 10.5498 -173.6797 161.7215 -22.508 91.13 -31.1127 -147.563 -61.3674 176.3899 59.9396 -4.989 177.3175 -171.5912 10.7153 6.9468 -113.0869 128.5711 -114.7909 125.1754 6.8334 123.1795 3.1458 -115.1962 -16.9631 163.5449 103.5234 -75.9686 -133.9272 46.5807 -17.9286 101.9839 -139.3779 101.5779 -138.5096 -19.8714 -140.2641 -20.3517 98.2866 65.5741 -170.5949 -55.938 -172.6212 -48.7902 65.8667 -49.8191 74.012 -171.3311 -99.4056 78.7388 137.0174 -44.8382 15.91 -165.9455 -2.3901 -178.0924 117.2326 -58.4697 -119.8543 64.4433 22.9735 146.168 -93.9907 -96.842 26.3525 146.1938 144.4356 -92.37 27.4714 -53.9135 67.0502 -172.8838 -177.1514 -56.1877 63.8783 67.2236 -171.8127 -51.7467 179.9425 -0.3677 1.7997 -178.5106 -179.8496 -1.4471 -1.6528 176.7497 -0.7681 179.0959 179.5299 -0.6062 0.4655 -179.8475 -177.9394 1.7477 -0.4378 179.8493 179.6994 -0.0135 0.588 -179.699 -179.0979 0.6151 11.6511 -170.7425 132.9524 -49.4412 -109.0746 68.5318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16014 LenP2D= 49602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00050 0.00208 0.00257 0.00359 0.00390 0.00428 0.00477 0.00733 0.01063 0.01210 0.01311 0.01551 0.01641 0.01780 0.01847 0.02077 0.02094 0.02108 0.02114 0.02119 0.02125 0.02130 0.02158 0.02361 0.02422 0.02571 0.03474 0.03531 0.03641 0.04221 0.04282 0.04437 0.04794 0.04880 0.04919 0.05026 0.05212 0.05459 0.05614 0.05697 0.05863 0.06075 0.06088 0.06392 0.06487 0.06629 0.06867 0.08304 0.08358 0.08557 0.09001 0.09301 0.09614 0.09816 0.11299 0.12273 0.13081 0.14705 0.15155 0.15778 0.15826 0.15983 0.15996 0.16000 0.16005 0.16013 0.16029 0.16053 0.16100 0.16144 0.18472 0.19140 0.20113 0.21229 0.21606 0.21993 0.22011 0.22352 0.23355 0.23532 0.23543 0.23917 0.24442 0.24809 0.25152 0.25643 0.25982 0.26663 0.27526 0.27875 0.27954 0.28950 0.29102 0.29665 0.30563 0.30662 0.31467 0.31496 0.31928 0.32022 0.32189 0.32421 0.32907 0.32997 0.33167 0.33268 0.33295 0.33487 0.33772 0.33933 0.34011 0.34193 0.34488 0.34555 0.34847 0.34955 0.35032 0.35739 0.38992 0.41353 0.41891 0.42100 0.42844 0.43500 0.44019 0.45456 0.45822 0.45909 0.46097 0.46320 0.46893 0.47269 0.47717 0.50433 0.79202 0.93868 0.95719 RFO step: Lambda=-1.42082703D-08. 1 2 3 0.00198224 0.00000199 0.00000000 0.00000109 0.00000027 0.00000027 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 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 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 2.40938 2.40456 2.38507 2.80850 2.81402 1.95561 2.80104 2.59326 1.94630 2.60012 2.75590 1.93180 2.61157 1.92756 1.92533 2.99770 2.91897 2.09579 2.93105 2.08935 2.08610 2.96724 2.93115 2.95342 2.93738 2.08930 2.08787 2.08634 2.09403 2.91229 2.09179 2.08538 2.68554 2.67760 2.08679 2.08815 2.08772 2.66615 2.07084 2.66943 2.06448 2.67189 2.06994 2.67032 2.07078 2.93509 2.08686 2.08868 2.07099 1.87603 1.88495 1.94678 2.18566 1.98971 2.10468 2.09709 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1.88495 1.94667 2.18584 1.98966 2.10458 2.09696 2.06258 2.07735 2.06814 2.13423 2.07580 1.86725 1.91237 1.93558 1.94965 1.90435 1.89499 1.81689 1.91148 1.95727 1.92780 1.96800 1.88215 1.92773 1.93493 1.81311 1.96930 1.87924 1.93248 1.78434 1.92707 1.96392 1.91685 1.97578 1.89421 1.83805 1.92341 1.91791 1.98386 1.91894 1.88148 2.16029 2.12242 2.00024 1.99251 1.89388 1.86696 1.92096 1.90407 1.88180 2.08223 2.13033 2.06988 2.12883 2.12714 2.02534 1.93867 1.95991 1.91767 1.88157 1.88067 1.88266 2.10813 2.09972 2.07504 2.10560 2.09879 2.07840 2.09772 2.08554 2.09987 2.10093 2.08659 2.09558 1.96042 1.89355 1.90531 1.91198 1.89667 1.89492 2.08409 2.09942 2.09967 2.14667 2.14306 1.99292 0.20089 2.31740 -1.87410 -1.90174 0.21477 2.30646 -0.54162 -2.68790 1.52436 1.52154 -0.62473 -2.69566 1.09251 -1.10357 3.10328 -1.96434 2.12277 0.04643 -0.03483 3.08373 3.01683 -0.14780 0.08079 -3.12552 2.89724 -0.30907 1.38458 -0.73158 -2.79367 -1.42914 2.73788 0.67579 -0.00392 -3.11108 -3.03688 0.13914 0.21351 -1.84809 2.34626 -1.87925 2.34234 0.25350 2.30863 0.24702 -1.84181 -0.38215 2.78192 1.68387 -1.43524 -2.49851 0.66556 -0.52018 1.51853 -2.64532 1.53016 -2.71431 -0.59498 -2.64583 -0.60712 1.51221 1.05046 -3.08349 -1.05758 -3.05614 -0.90690 1.11901 -0.91835 1.23089 -3.02638 -1.31824 1.78124 2.79229 -0.39142 0.68462 -2.49909 -0.23503 2.97121 1.80982 -1.26712 -2.31304 0.89320 0.66024 2.76732 -1.40506 -1.38582 0.72126 2.83207 2.77723 -1.39887 0.71193 -0.98914 1.11944 -3.06838 -3.12362 -1.01505 1.08032 1.09813 -3.07649 -0.98111 3.10714 -0.06078 0.00620 3.12147 -3.10835 0.00299 -0.00859 3.10275 -0.00144 3.12832 -3.11707 0.01269 0.00626 3.13373 -3.10543 0.02204 -0.00105 3.14128 -3.13071 0.01162 -0.00134 3.13951 -3.12874 0.01212 0.33482 -2.84111 2.44039 -0.73555 -1.77508 1.33216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.009081 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.199806e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 13 16 24 8 12 32 10 13 33 16 22 41 24 47 48 9 13 25 11 26 27 14 15 16 12 28 29 30 31 17 34 35 18 19 36 37 38 20 39 21 40 23 42 23 43 24 44 45 46 1.275 1.2724 1.2621 1.4862 1.4891 1.0349 1.4822 1.3723 1.0299 1.3759 1.4584 1.0223 1.382 1.02 1.0188 1.5863 1.5447 1.109 1.551 1.1056 1.1039 1.5702 1.5511 1.5629 1.5544 1.1056 1.1049 1.104 1.1081 1.5411 1.1069 1.1035 1.4211 1.4169 1.1043 1.105 1.1048 1.4109 1.0958 1.4126 1.0925 1.4139 1.0954 1.4131 1.0958 1.5532 1.1043 1.1053 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 10 10 13 16 16 22 24 24 47 4 4 4 9 9 13 8 8 8 11 11 26 5 5 5 14 14 15 9 9 9 12 12 28 4 4 4 11 11 30 1 1 5 10 10 10 17 17 34 10 10 18 2 2 6 14 14 14 36 36 37 15 15 20 15 15 21 18 18 23 19 19 23 6 6 6 24 24 44 20 20 21 3 3 7 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 12 32 32 13 33 33 22 41 41 47 48 48 9 13 25 13 25 25 11 26 27 26 27 27 14 15 16 15 16 16 12 28 29 28 29 29 11 30 31 30 31 31 5 8 8 17 34 35 34 35 35 18 19 19 6 10 10 36 37 38 37 38 38 20 39 39 21 40 40 23 42 42 23 43 43 24 44 45 44 45 45 21 46 46 7 22 22 107.4885 107.9996 111.5421 125.2291 114.0023 120.5893 120.1542 118.1745 119.0159 118.4953 122.2862 118.9356 106.9923 109.5643 110.8942 111.7129 109.1138 108.5728 104.104 109.5294 112.1483 110.4549 112.7458 107.8339 110.4488 110.8608 103.8857 112.8345 107.6771 110.7189 102.2374 110.4086 112.5226 109.8251 113.2078 108.532 105.314 110.2044 109.8876 113.6687 109.9455 107.7986 123.7724 121.6062 114.6079 114.1629 108.5111 106.9688 110.0632 109.0921 107.8224 119.2955 122.0661 118.596 121.9796 121.8748 116.0374 111.0766 112.2976 109.8718 107.8053 107.7541 107.8699 120.7882 120.3008 118.8943 120.6415 120.2539 119.0823 120.1888 119.4946 120.313 120.3737 119.5535 120.0678 112.3233 108.4838 109.1706 109.5491 108.6728 108.5728 119.4101 120.2878 120.3021 122.9954 122.7886 114.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 32 32 32 8 8 8 32 32 32 13 13 13 33 33 33 10 10 33 33 22 22 41 41 16 16 16 41 41 41 47 47 48 48 4 4 4 13 13 13 25 25 25 4 4 9 9 25 25 8 8 8 26 26 26 27 27 27 5 5 5 15 15 15 16 16 16 5 5 14 14 16 16 5 5 14 14 15 15 9 9 9 28 28 28 29 29 29 10 10 10 34 34 34 35 35 35 10 10 19 19 10 10 18 18 15 15 39 39 15 15 40 40 18 18 42 42 19 19 43 43 6 6 44 44 45 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 22 22 22 22 22 22 24 24 24 24 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 9 13 25 9 13 25 11 30 31 11 30 31 14 15 16 14 15 16 1 8 1 8 2 10 2 10 24 44 45 24 44 45 3 22 3 22 11 26 27 11 26 27 11 26 27 1 5 1 5 1 5 12 28 29 12 28 29 12 28 29 17 34 35 17 34 35 17 34 35 18 19 18 19 18 19 2 6 2 6 2 6 4 30 31 4 30 31 4 30 31 36 37 38 36 37 38 36 37 38 20 39 20 39 21 40 21 40 23 42 23 42 23 43 23 43 21 46 21 46 20 46 20 46 3 7 3 7 3 11.572 132.847 -107.3194 -108.9031 12.372 132.2056 -31.0667 -154.043 87.3041 87.1428 -35.8335 -154.4865 62.6061 -63.2191 177.8205 -112.5267 121.6481 2.6877 -1.9884 176.6955 172.8457 -8.4704 4.6349 -179.0811 165.9925 -17.7236 79.4697 -41.7725 -159.9215 -81.7324 157.0254 38.8764 -0.2076 -178.2448 -174.0297 7.9331 12.1672 -105.9611 134.3548 -107.7389 134.1329 14.4488 132.2058 14.0775 -105.6066 -21.9389 159.3456 96.4434 -82.2721 -143.1841 38.1004 -29.758 87.0483 -151.5248 87.7319 -155.4618 -34.0349 -151.5504 -34.7441 86.6828 60.1565 -176.701 -60.6214 -175.1374 -51.9949 64.0847 -52.6519 70.4906 -173.4298 -75.4331 102.1665 160.086 -22.3144 39.3207 -143.0797 -13.4817 170.2302 103.6804 -72.6078 -132.5392 51.1727 37.8197 158.5501 -80.5122 -79.4058 41.3246 162.2623 159.1156 -80.154 40.7837 -56.7488 64.064 -175.8782 -179.0459 -58.2331 61.8247 62.8406 -176.3466 -56.2888 178.0327 -3.4686 0.3495 178.8481 -178.1022 0.1672 -0.4864 177.783 -0.0801 179.2384 -178.5995 0.719 0.3565 179.5482 -177.9329 1.2587 -0.0588 179.9834 -179.3717 0.6706 -0.0782 179.8796 -179.2656 0.6921 19.1153 -162.8429 139.7448 -42.2134 -101.7803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851943 0.000000 7.229324 3.890055 0.000000 2.777198 6.067301 9.126106 0.000000 2.301072 2.637199 5.448670 3.737111 0.000000 5.398516 2.283537 2.773116 7.403189 3.727527 0.000000 8.741298 4.403253 2.267222 10.331197 6.693660 3.737415 0.000000 2.428286 4.698059 7.743273 1.497289 2.464458 6.170292 8.902814 0.000000 3.374806 5.158332 7.732099 2.475739 3.143230 6.688089 8.984511 1.550010 0.000000 2.910967 2.444529 4.457879 5.032855 1.490731 2.522718 5.875936 3.893976 4.510393 0.000000 3.957729 6.660767 9.095248 2.458526 4.452665 8.068664 10.461506 2.464925 1.537355 5.751304 0.000000 3.849319 7.090888 9.921257 1.498607 4.774981 8.501310 11.201926 2.412720 2.445703 6.105818 1.541042 0.000000 1.222391 3.990481 6.735987 2.500774 1.391648 4.993424 8.076937 1.541309 2.540463 2.550113 3.517576 3.592919 0.000000 2.936820 3.454524 5.405926 5.305183 2.517559 2.996544 6.706946 4.504543 5.466932 1.550268 6.531558 6.566763 3.056147 0.000000 3.293099 3.497972 4.163976 5.620031 2.452809 3.097203 6.040770 4.527580 4.744405 1.528476 5.823261 6.438338 3.191945 2.544522 0.000000 4.365384 1.222423 3.473323 6.112256 2.424363 1.401073 4.476129 4.824214 5.346747 1.561602 6.760557 7.183852 3.762935 2.523319 2.551148 0.000000 3.702840 3.473315 6.092158 5.503379 3.101990 3.381306 6.930391 4.791596 5.993214 2.571405 7.107485 6.914280 3.625890 1.522743 3.911812 2.916666 0.000000 4.581842 3.671494 3.161945 6.664169 3.390985 3.141463 5.227775 5.439116 5.340872 2.561909 6.475640 7.325772 4.306635 3.748895 1.401609 2.871239 4.993326 0.000000 2.949979 4.800767 5.370714 5.491529 3.168974 4.324415 7.359110 4.701066 4.919816 2.527936 5.674340 6.211327 3.330749 2.964585 1.404450 3.847375 4.458601 2.418955 0.000000 5.388044 5.043534 3.749563 7.481292 4.584424 4.363637 5.969910 6.357088 6.041708 3.843135 6.971466 7.956302 5.278916 4.875087 2.428286 4.260034 6.235171 1.398766 2.789581 0.000000 4.092099 5.914765 5.736009 6.457604 4.421663 5.279395 7.902387 5.736756 5.670918 3.820626 6.232625 6.942462 4.517467 4.302415 2.431638 4.969713 5.815991 2.795201 1.396108 2.416180 0.000000 6.766061 2.748455 2.429939 8.554738 4.888939 1.473340 2.476187 7.247738 7.677672 3.882773 9.134289 9.624317 6.230961 4.405173 4.416453 2.469297 4.508992 4.135264 5.704574 5.242197 6.550853 0.000000 5.194188 6.019774 5.050758 7.397397 5.010641 5.297675 7.293624 6.493752 6.197589 4.339597 6.867258 7.789939 5.373331 5.103023 2.811487 5.139445 6.586299 2.425905 2.421933 1.397139 1.398539 6.356274 0.000000 7.479370 3.501532 1.218308 9.251124 5.543854 2.477371 1.392079 7.858915 8.002101 4.595098 9.445731 10.153740 6.904017 5.417812 4.697899 3.296563 5.800898 3.952929 5.997522 4.786015 6.575735 1.531102 6.059445 0.000000 3.214743 4.364489 7.785156 2.104964 2.664772 6.110671 8.671851 1.120548 2.211291 4.116707 3.254843 3.071748 2.192228 4.713387 5.024982 4.734725 4.677105 5.868707 5.435383 6.930284 6.565349 7.037535 7.242780 7.735719 0.000000 4.312493 5.131262 7.821332 3.168894 3.609032 6.925720 8.852419 2.190497 1.103770 5.007117 2.189579 3.057206 3.314188 6.078296 5.351922 5.557194 6.453354 5.774166 5.743031 6.532208 6.502143 7.741350 6.872645 8.006439 2.327860 0.000000 3.314154 4.829176 6.924770 3.294639 2.872095 6.138909 8.342545 2.218188 1.103613 4.022874 2.193066 3.332189 2.549321 5.150633 3.963050 4.878588 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7.188856 5.591734 5.567404 5.915786 5.894803 9.035450 6.065136 9.100519 3.953487 3.081565 2.441763 0.000000 4.905982 7.389583 8.982572 3.390898 5.391132 8.695803 10.514300 3.426724 2.222452 6.647050 1.104855 2.233914 4.505447 7.605183 6.624244 7.509134 8.153037 6.588166 7.041981 6.979948 7.412078 9.707658 7.385814 9.600675 4.091282 2.436207 2.779029 1.794316 0.000000 4.259760 7.973680 10.274591 2.138221 5.586192 9.217341 11.713830 3.330549 3.403717 6.820041 2.238953 1.104042 4.304191 7.228885 7.048665 7.979445 7.585936 7.548541 7.143632 8.100357 7.726756 10.406513 8.188401 10.700260 4.058414 3.958042 4.248964 2.480673 2.760782 0.000000 4.760727 7.343461 9.833146 2.137298 5.335613 8.955103 11.026288 2.881793 2.824007 6.754237 2.195268 1.108114 4.305091 7.332570 7.223305 7.627431 7.460672 7.582382 7.652656 8.313205 8.379814 9.972947 8.692962 10.169304 3.188251 2.880648 3.894441 3.091041 2.474023 1.787386 0.000000 2.173897 6.230524 8.783078 1.034862 3.728419 7.281052 10.150801 2.056755 3.064073 4.818128 2.868275 2.102401 2.384537 4.983620 5.246737 6.085226 5.332895 6.055617 5.325934 6.824310 6.187899 8.541142 6.888857 9.069371 2.873850 3.898880 3.687157 2.879329 3.915547 2.333940 2.977848 0.000000 3.249760 2.061105 4.999107 3.978718 1.029938 3.716470 5.982865 2.597091 3.258631 2.121274 4.678713 4.980015 2.093431 3.179919 3.230639 2.348763 3.360876 3.643822 4.379660 4.970305 5.533502 4.646627 5.784850 5.047669 2.331168 3.515754 3.083783 4.975807 5.480629 5.913341 5.344024 4.258881 0.000000 4.007374 3.890942 5.532923 6.386996 3.448554 2.886710 6.580548 5.604102 6.553360 2.189621 7.517169 7.667482 4.140047 1.106928 2.768735 2.831425 2.184212 4.008127 2.914661 5.014666 4.191098 4.182291 5.095180 5.385164 5.765308 7.237353 6.162724 7.271851 8.521967 8.204904 8.387540 5.966380 4.088966 0.000000 2.439949 4.288995 6.504146 4.813510 2.722739 4.114108 7.724605 4.294165 5.412489 2.166730 6.163583 6.125718 2.841731 1.103537 2.838976 3.472197 2.169190 4.236706 2.779994 5.232239 4.141602 5.493849 5.200382 6.516044 4.618603 6.210157 5.224846 5.904720 7.229879 6.563893 6.898133 4.281457 3.587590 1.786289 0.000000 3.660283 3.335308 6.675868 4.709026 2.725368 4.265704 7.227907 4.039746 5.408387 2.855997 6.457741 6.143068 3.206184 2.195107 4.323538 3.283393 1.104282 5.403512 4.934137 6.712372 6.341300 5.239824 7.118123 6.331749 3.713504 5.821692 5.516299 6.635583 7.451854 6.809549 6.548709 4.637121 2.884627 3.107776 2.540575 0.000000 4.873753 2.889733 5.810474 6.335888 3.509171 3.164044 6.059472 5.454858 6.606038 2.931316 7.807643 7.715444 4.439395 2.210955 4.331017 2.676005 1.105002 5.292645 5.045150 6.606357 6.409688 3.905098 7.091037 5.233308 5.113789 6.967371 6.474783 7.921746 8.762863 8.429717 8.137963 6.246034 3.557171 2.546211 3.106337 1.785139 0.000000 4.496048 4.420429 7.252733 6.060081 4.031870 4.499542 7.754108 5.564368 6.927447 3.556911 7.857155 7.527294 4.472106 2.180151 4.777237 4.001297 1.104776 6.028016 5.034803 7.215288 6.408728 5.471687 7.384166 6.819840 5.408461 7.465724 6.928519 7.855845 8.905637 8.042840 8.050178 5.743274 4.408602 2.532554 2.480281 1.784376 1.786272 0.000000 4.701382 3.215352 2.663420 6.356011 3.202501 2.939884 4.703111 5.023092 4.811588 2.763923 6.015670 6.982682 4.146417 4.249035 2.189051 2.628603 5.251267 1.095842 3.439594 2.164609 3.912820 3.769213 3.433396 3.472687 5.264031 5.205999 3.868082 5.873360 6.598744 7.787805 7.568149 6.378977 3.317336 4.454869 4.766204 5.425755 5.230832 6.243800 0.000000 2.930792 5.272972 6.295786 5.699295 3.645867 4.444734 7.992988 5.169771 5.809803 2.815351 6.357273 6.701831 3.666602 2.602275 2.181976 4.173457 4.085253 3.436601 1.092477 3.913655 2.165453 5.886500 3.433624 6.642625 5.800415 6.753329 5.313453 5.779308 7.338303 7.020419 7.645069 5.037452 4.623902 2.549907 2.110638 4.554776 4.790754 4.414397 4.353719 0.000000 5.387311 3.205929 3.032783 7.589069 3.982459 1.022264 4.297925 6.411961 6.847956 2.616952 8.050416 8.628815 5.120395 3.130424 2.583598 2.065535 4.013269 2.833904 3.408333 3.775199 4.221417 2.148974 4.381984 2.994469 6.494252 7.335825 6.138815 7.855810 8.859580 9.348517 9.268280 7.397595 4.254286 2.657388 4.006837 4.737633 3.721004 4.749035 2.909589 3.888230 0.000000 5.931299 5.682971 3.920714 7.746152 5.233684 4.886306 6.241008 6.629961 6.068543 4.735997 6.851257 8.082450 5.768830 6.009195 3.449146 4.946000 7.298202 2.170738 3.916961 1.095365 3.437506 5.625712 2.182275 5.079115 7.156240 6.595232 4.979754 6.396668 7.262410 8.697593 8.805295 7.613286 5.573603 5.985252 6.265204 7.568785 7.406683 8.161628 2.479701 5.009003 4.411780 0.000000 4.679488 7.052941 6.908006 7.245636 5.528050 5.902224 8.968745 6.765596 6.912117 4.769023 7.184170 7.872883 5.454784 4.983726 3.446146 5.909485 6.511052 3.913028 2.173306 3.436407 1.095810 7.201611 2.179266 7.591493 7.579868 7.897295 6.192803 6.343895 7.971536 8.052247 8.902075 6.560422 6.447574 4.734161 4.589192 6.977523 7.099530 6.864639 5.008618 2.484203 5.093655 4.347738 0.000000 6.989540 2.521735 3.269003 8.443791 4.911423 2.089854 2.631251 7.135045 7.651631 4.132394 9.113153 9.525891 6.269234 4.579117 4.935544 2.627156 4.439973 4.995594 6.078925 6.155059 7.062015 1.104318 7.102044 2.186266 6.738533 7.747977 7.158007 9.270014 9.829072 10.430424 9.861133 8.558586 4.548633 4.476867 5.670740 4.908773 3.521832 5.236277 4.419566 6.423695 2.988312 6.507905 7.992078 0.000000 7.504626 3.822215 3.063786 9.395577 5.722805 2.099307 2.859306 8.124111 8.572726 4.577728 9.940255 10.471225 7.025695 4.908009 4.916384 3.339323 5.155813 4.906025 5.815218 5.781795 6.569235 1.105281 6.560944 2.175607 7.930048 8.827130 7.922720 9.911686 10.682270 11.295673 10.951555 9.350342 5.629330 4.416950 5.954152 5.885577 4.370784 5.803171 4.563271 6.218212 2.409398 6.115129 7.411495 1.794073 0.000000 5.942280 7.231682 5.983061 8.148589 6.148965 6.096269 8.264780 7.385743 7.029405 5.495432 7.409944 8.501074 6.311145 6.304739 3.945195 6.221566 7.810885 3.442715 3.445403 2.182465 2.181867 7.119163 1.095920 6.982128 8.152292 7.838345 6.058754 6.632561 7.936836 8.835288 9.428754 7.710293 6.830173 6.108541 6.218049 8.202916 8.168728 8.428289 4.336915 4.337152 5.323650 2.519507 2.515081 8.049538 7.391045 0.000000 9.198295 4.849137 2.561079 10.424360 7.053325 4.549303 1.020021 8.953224 8.835691 6.508525 10.297668 11.127675 8.359680 7.527733 6.686330 5.097616 7.757680 5.921353 7.919075 6.579701 8.421896 3.409535 7.829859 2.072529 8.628873 8.702136 8.111633 10.477715 10.702698 12.113262 11.377038 10.691376 6.549267 7.435491 8.508456 8.060216 6.991145 8.681001 5.024309 8.655924 5.057667 6.312752 9.446987 3.624744 3.787487 8.486744 0.000000 8.984068 4.289358 3.241377 10.240056 6.787281 4.011796 1.018843 8.822279 9.010878 6.158738 10.521802 11.133054 8.153428 6.880859 6.664874 4.618651 6.828695 6.254234 7.879591 7.157645 8.613442 2.626497 8.298686 2.110002 8.380075 8.910833 8.418697 10.741501 11.056688 12.113107 11.367682 10.478423 6.264839 6.753824 7.945340 7.192893 5.912690 7.650690 5.444925 8.429168 4.702235 7.147481 9.601372 2.420808 2.901933 9.088523 1.756163 0.000000 0.3238393 0.1470388 0.1334082 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= 276 276 277 277 278 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16065 LenP2D= 49676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.32D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1104.95252672291 -1104.84558122255 0.106945500362 -1105.31256753797 -0.466986315420 -1105.34779248254 -0.035224944572 -1105.48349102265 -0.135698540108 -1105.48858536475 -0.005094342099 -1105.48895639106 -0.000371026304 -1105.48908443790 -0.000128046840 -1105.48909717139 -0.000012733492 -1105.48926835146 -0.000171180076 -1105.48927200342 -0.000003651960 -1105.48926998500 0.000002018423 -1105.48927305571 -0.000003070712 -1105.48927310790 -0.000000052186 -1105.48927311152 -0.000000003618 -1105.48927311154 -0.000000000020 -1105.48927311165 -0.000000000110 -1105.48927311167 -0.000000000025 -1105.48927311 18 1.100973510058e+03 -6.892908378301e+03 2.529940221821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -2.19051495e+00 4.84801665e-01 -6.05142617e-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 8 8 8 7 7 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 0.024379446 -0.037506254 0.052599586 0.011744712 0.046593137 -0.044428505 0.019448986 -0.062932791 -0.006782040 -0.001002245 -0.014917133 -0.002166308 0.005366308 0.003934851 0.002563280 -0.000539780 0.003567827 -0.008251481 0.006060949 0.001033027 0.003979858 0.003037455 0.018335137 0.009609200 -0.004328905 -0.000050408 -0.012238117 0.000313005 0.000981314 -0.005482318 0.004719221 -0.009069395 -0.002713848 0.007839829 0.014599542 0.000867003 -0.026690200 0.041707434 -0.049710106 0.008431764 -0.006876682 0.011418368 -0.001717729 0.004626167 0.003272317 -0.014510790 -0.042369179 0.043162909 0.002006799 0.006429125 0.003141815 -0.006004252 0.004988914 -0.008649285 0.009078636 0.000128240 0.012573502 -0.006223064 -0.003074886 -0.007724120 0.005557760 -0.005223365 0.003871573 0.004555890 0.013147188 0.011039168 -0.001526350 -0.010619248 -0.002365026 -0.028542110 0.052358621 -0.004273770 -0.005120463 -0.008747069 -0.000838402 0.000420002 0.001084152 -0.000507102 -0.000891126 0.000130227 0.000973099 -0.000814335 -0.000273270 0.002152159 0.001349305 0.000151617 -0.001972571 -0.000533291 0.000947106 0.001636720 0.000575804 -0.004020523 -0.002202756 -0.004316503 0.000592722 0.001155063 0.000375048 0.000416237 0.002511805 -0.002035373 0.000553045 -0.002110895 -0.008651359 0.004826959 -0.004506091 0.003767222 0.001453854 -0.002698238 -0.005534305 0.002057190 -0.001527211 0.000688981 -0.000177535 0.005128646 0.000003324 0.000036188 0.001593873 -0.002829045 -0.001901208 -0.001903943 0.004374313 -0.000966589 0.001777318 -0.002652351 -0.001053026 -0.002630349 0.002851971 -0.002988180 0.002356253 -0.000543395 -0.010905500 0.003623288 0.002385808 -0.001959687 -0.004606005 -0.000733003 -0.005314979 -0.001107682 -0.002338352 -0.008713231 -0.004164627 -0.001254209 0.014980315 0.004553995 0.062932791 0.014331055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.51108184186 -1105.51113392325 -0.000052081396 -1105.51113155502 0.000002368232 -1105.51140739962 -0.000275844597 -1105.51141005962 -0.000002659999 -1105.51140802911 0.000002030510 -1105.51141075598 -0.000002726869 -1105.51141083219 -0.000000076216 -1105.51141083280 -0.000000000610 -1105.51141083291 -0.000000000111 -1105.51141083295 -0.000000000036 -1105.51141083298 -0.000000000027 -1105.51141083 12 1.100099685666e+03 -6.873543373997e+03 2.520825291072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755203 -18.751476 -18.725725 -14.045678 -14.040633 -14.016975 -13.957917 -10.023550 -10.015731 -9.988998 -9.969032 -9.965997 -9.921449 -9.916085 -9.903449 -9.902120 -9.901883 -9.901045 -9.900936 -9.899578 -9.899494 -9.888788 -9.881220 -9.881035 -0.972186 -0.962400 -0.937087 -0.865513 -0.846681 -0.843441 -0.817598 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0.255605 0.261018 0.267803 0.270799 0.277060 0.284128 0.286306 0.295928 0.300051 0.305950 0.307417 0.317404 0.325729 0.328654 0.333643 0.335799 0.342646 0.344506 0.350051 0.354734 0.360393 0.369961 0.371495 0.378943 0.383143 0.388553 0.393298 0.394966 0.401367 0.403324 0.418109 0.418528 0.419370 0.428361 0.435167 0.440232 0.447208 0.453968 0.457740 0.465376 0.468706 0.480227 0.481349 0.486777 0.496120 0.500795 0.507530 0.514214 0.523485 0.529598 0.533996 0.546032 0.553552 0.584386 0.593407 0.606195 0.610619 0.617053 0.625650 0.629511 0.645907 0.654054 0.675397 0.681952 0.693797 0.698133 0.712773 0.747287 0.753478 0.762721 0.778498 0.784165 0.793064 0.814161 0.825871 0.837363 0.848401 0.879953 0.883739 0.891341 0.904798 0.911181 0.917750 0.922998 0.928327 0.930691 0.943585 0.956373 0.967996 0.973258 0.986112 0.999212 1.008417 1.017445 1.023089 1.042552 1.045762 1.064694 1.077737 1.086961 1.094732 1.100986 1.110833 1.112452 1.132448 1.140059 1.153031 1.167119 1.174799 1.196129 1.203728 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80.072691 80.072473 105.845772 105.840854 105.843338 1.100099685666D+03 PT21007.700S 2017-11-13T00:44:02.000+01:00 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 O O O N N 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 -0.267182 -0.233007 -0.229525 -0.313172 -0.448557 -0.356526 -0.613643 -0.253336 -0.456847 0.128708 -0.441954 -0.441755 0.206366 -0.418148 0.417423 0.094113 -0.733755 -0.403143 -0.323320 -0.260989 -0.302219 -0.499794 -0.251473 0.237487 0.250273 0.222992 0.242867 0.223071 0.224434 0.220801 0.208801 0.294539 0.338833 0.208266 0.267016 0.237021 0.227842 0.221667 0.281492 0.275628 0.335229 0.237324 0.230505 0.270436 0.262725 0.230787 0.336791 0.314909 0.00000 -14.01698 -13.95792 -10.02355 -10.01573 -9.98900 -9.96903 -9.96600 -9.92145 -9.91608 -9.90345 -9.90212 -9.90188 -9.90104 -9.90094 -9.89958 -9.89949 -9.88879 -9.88122 -9.88103 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13250 0.85921 0.96806 0.87127 1.27732 1.04538 1.06023 0.43675 0.31651 0.31913 1.13250 0.85919 0.96861 0.87192 1.30083 1.04255 1.03878 0.45173 0.27075 0.33739 1.13252 0.85919 0.97342 0.85915 1.10091 1.04612 1.23050 0.38312 0.27210 0.40107 1.15942 0.83090 0.84008 0.76681 0.88980 1.17707 0.96069 0.09518 0.39690 0.18088 1.15915 0.83102 0.81699 0.77075 0.95660 1.07485 1.08268 0.06281 0.33225 0.34286 1.15913 0.83113 0.82396 0.70707 0.94783 1.03134 1.14119 0.06009 0.21687 0.40826 1.15913 0.83131 0.82642 0.72266 1.10072 1.02331 1.01690 0.40481 0.25862 0.26096 1.17437 0.81402 0.72849 0.63159 0.81977 0.91776 0.85307 0.04369 0.21475 0.05137 1.17435 0.81419 0.72725 0.63415 0.88989 0.89430 0.85819 0.15741 0.15795 0.13210 1.17438 0.81370 0.72388 0.61531 0.79637 0.87793 0.88037 0.05203 -0.07424 -0.01493 1.17433 0.81425 0.72837 0.61021 0.84561 0.89893 0.90659 0.09664 0.14994 0.21322 1.17437 0.81427 0.73489 0.61390 0.87861 0.89997 0.84004 0.13285 0.20867 0.15322 1.17455 0.81404 0.78962 0.27735 0.87214 0.79118 0.81578 0.09108 0.09893 0.09337 1.17428 0.81416 0.72176 0.65510 0.94497 0.88616 0.82953 0.19535 0.09124 0.11544 1.17439 0.81387 0.74749 0.44062 0.80899 0.87617 0.89944 0.17647 -0.14989 -0.16682 1.17454 0.81389 0.78404 0.31436 0.88686 0.82827 0.75930 0.09411 0.09825 0.13397 1.17422 0.81431 0.72119 0.71302 0.92732 0.86294 0.92144 0.23241 0.13604 0.21847 1.17438 0.81396 0.75298 0.56557 0.78188 0.93812 0.89537 0.20643 0.09163 0.14606 1.17438 0.81398 0.75420 0.55669 0.77745 0.92016 0.91578 0.20723 0.00019 0.22637 1.17441 0.81412 0.75442 0.53503 0.78245 0.91648 0.90891 0.22737 -0.01448 0.14606 1.17440 0.81411 0.75287 0.53960 0.78296 0.92657 0.89889 0.22349 0.07894 0.06385 1.17426 0.81425 0.73225 0.65564 0.83998 0.93658 0.88582 0.12767 0.19308 0.13482 1.17443 0.81414 0.75537 0.54413 0.77517 0.93774 0.88801 0.20461 0.13069 0.02466 1.17462 0.81416 0.79696 0.22328 0.76732 0.81269 0.87584 0.10510 0.05457 0.11567 0.51777 0.24391 0.51529 0.26865 0.51323 0.25007 0.51347 0.26138 0.51353 0.27135 0.51665 0.25951 0.51686 0.27621 0.49338 0.20798 0.47813 0.17636 0.51409 0.28163 0.50967 0.22879 0.50913 0.25467 0.51237 0.26287 0.51041 0.27169 0.51295 0.21869 0.51727 0.23870 0.48821 0.16825 0.51564 0.25113 0.51626 0.25878 0.50605 0.23414 0.50953 0.23312 0.51601 0.25607 0.48639 0.17193 0.49223 0.18663 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 O O O N N 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 -0.286342 -0.274248 -0.258106 -0.297715 -0.429954 -0.326875 -0.604847 -0.248883 -0.439783 0.155199 -0.438083 -0.450790 0.181958 -0.428004 0.379262 0.112418 -0.721336 -0.366401 -0.346442 -0.244761 -0.255687 -0.494353 -0.248943 0.259780 0.238320 0.216060 0.236696 0.225148 0.215124 0.223837 0.206926 0.298634 0.345513 0.204276 0.261545 0.236200 0.224753 0.217900 0.268352 0.244031 0.343533 0.233225 0.224964 0.259803 0.257352 0.227925 0.341677 0.321142 0.00000 -2.61988946e+00 4.13204023e-01 -1.51513253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6591 1.0503 -0.3851 6.7524 -121.0420 -138.0654 -136.0050 -20.1280 -6.0566 -5.3567 10.6621 -6.3613 -4.3009 -20.1280 -6.0566 -5.3567 -209.1699 -61.1913 -8.5336 -55.1740 70.0950 -63.5007 -22.8199 1.1666 -10.1175 16.2267 -6419.5916 -2496.1046 -1708.1231 -709.4704 187.2531 -72.9848 -6.1643 129.9306 -15.7006 -1576.2964 -1358.9951 -702.5077 -193.3113 79.0166 -44.3498 0 -1105.5114108 5.057E-9 1.21E-5 7.9270214,-4.7294349,-3.1975865,-14.9646809,-4.5029225,-3.9825607 C01 [X(C17H24N4O3)] -2.6198895 0.413204 -0.1515133 @ 0.000005905 -0.000003320 -0.000006826 -0.000002094 -0.000003000 -0.000005474 -0.000004084 0.000010244 0.000001934 -0.000014036 0.000031070 0.000016542 -0.000011811 -0.000008615 0.000003016 -0.000008422 -0.000006502 -0.000004401 -0.000011847 -0.000007249 -0.000011508 -0.000022272 0.000020836 0.000062685 0.000029233 -0.000044088 -0.000051203 0.000024486 -0.000005980 -0.000016106 -0.000028077 0.000023160 0.000028880 0.000021816 -0.000007841 -0.000031732 0.000010684 0.000011875 -0.000006028 -0.000008337 0.000004408 0.000011257 -0.000006607 0.000003325 -0.000000332 0.000000257 0.000009609 0.000016979 -0.000005048 -0.000005913 0.000002200 0.000004717 -0.000003059 -0.000003452 0.000003649 -0.000005440 -0.000003540 0.000003880 -0.000000205 -0.000001947 -0.000002501 -0.000004880 -0.000011046 -0.000009653 -0.000010754 -0.000003050 0.000005998 0.000001743 -0.000004204 0.000011911 -0.000006002 -0.000008001 0.000005080 0.000001990 -0.000000689 0.000001649 0.000011980 0.000013188 0.000000727 0.000010673 0.000010481 0.000006730 0.000007614 -0.000001160 0.000009117 0.000007110 0.000003954 0.000001440 0.000001921 0.000008635 -0.000002041 0.000005240 0.000013268 0.000000288 -0.000009127 0.000007375 -0.000001051 0.000000231 0.000002396 -0.000004105 -0.000002595 -0.000003715 -0.000008102 -0.000003968 0.000002925 -0.000008501 -0.000001880 0.000003015 -0.000005771 -0.000007726 0.000005916 -0.000002284 -0.000003333 -0.000000561 0.000002989 0.000000892 -0.000000775 -0.000002092 -0.000005138 -0.000006197 0.000001258 -0.000005774 -0.000003259 0.000005205 0.000001657 -0.000005133 0.000001425 -0.000002436 -0.000006710 -0.000000906 0.000000717 0.000000078 -0.000000079 -0.000003546 -0.000006379 0.000003368 0.000001165 -0.000007271 0.000003671 0.000003978 0.000000284 0.000004240 -0.000003067 -0.000004309 308.2068999999998 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000208854 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28162.inp" -scrdir="/scratch/" chk=000208854-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 000208854 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000062 0.092547 0.024969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2147.1069837724 288 672 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915627 0.000000 7.085557 3.689179 0.000000 2.768772 6.008042 8.678139 0.000000 2.335390 2.631533 5.209792 3.690438 0.000000 5.428633 2.316627 2.833423 7.351475 3.669950 0.000000 8.603598 4.138679 2.324342 9.929989 6.452564 3.715631 0.000000 2.464915 4.654220 7.257562 1.486196 2.456518 6.101371 8.484825 0.000000 3.398335 5.187565 7.129111 2.470454 3.246550 6.586917 8.535748 1.586315 0.000000 2.940226 2.482338 4.485963 4.989338 1.482246 2.494726 5.812454 3.882428 4.579761 0.000000 3.822199 6.663451 8.477708 2.419970 4.474444 7.904723 10.015584 2.474120 1.551045 5.728310 0.000000 3.855112 7.035549 9.387464 1.489115 4.774800 8.419068 10.744956 2.399247 2.417423 6.105561 1.554394 0.000000 1.274989 3.974015 6.433238 2.476329 1.372295 4.946682 7.797269 1.544654 2.591402 2.535144 3.473854 3.599209 0.000000 3.143214 3.394592 5.651666 5.340663 2.507752 3.106406 6.705656 4.557918 5.606900 1.570193 6.586284 6.653622 3.141594 0.000000 3.183605 3.624968 4.299673 5.546620 2.498074 2.959500 6.119105 4.512486 4.821827 1.551097 5.774461 6.436180 3.143342 2.600330 0.000000 4.410653 1.272439 3.402543 6.067419 2.398238 1.375926 4.341032 4.786244 5.344617 1.562883 6.702488 7.141118 3.738217 2.529517 2.561987 0.000000 3.973162 3.345941 6.301122 5.536510 3.058541 3.649058 6.867706 4.817936 6.083006 2.611820 7.141344 6.958666 3.716481 1.541119 3.985337 2.968648 0.000000 4.196206 3.821502 3.430849 6.204921 3.207451 3.177071 5.538474 5.023005 4.905539 2.565678 5.920672 6.862087 3.935876 3.893401 1.421127 2.950662 5.138407 0.000000 3.192484 4.936069 5.466549 5.862028 3.475169 4.023784 7.340347 5.128935 5.503266 2.597536 6.146656 6.731640 3.680651 2.967271 1.416927 3.813596 4.501309 2.440259 0.000000 5.009420 5.203746 4.053062 7.051836 4.478287 4.327139 6.338342 5.994722 5.647926 3.872880 6.422391 7.523467 4.968117 5.043323 2.462264 4.321464 6.404739 1.410865 2.821678 0.000000 4.205659 6.069849 5.875837 6.754208 4.674658 4.980827 7.960330 6.085682 6.176211 3.893835 6.633500 7.407014 4.769841 4.367732 2.458329 4.950628 5.905932 2.817284 1.412604 2.440925 0.000000 6.796763 2.789927 2.475581 8.507361 4.845569 1.458357 2.465975 7.185016 7.585866 3.861693 8.995348 9.539670 6.188653 4.437314 4.336775 2.456810 4.665297 4.265772 5.428360 5.297583 6.270552 0.000000 5.019403 6.188212 5.278397 7.305704 5.090680 5.113857 7.523669 6.474908 6.246105 4.399582 6.766538 7.782684 5.327822 5.240875 2.849276 5.162833 6.734607 2.448647 2.451701 1.413906 1.413071 6.221331 0.000000 7.399442 3.326551 1.262125 8.939795 5.363401 2.501978 1.381984 7.520481 7.604612 4.590297 9.033905 9.782681 6.689850 5.536894 4.772336 3.218651 5.911856 4.220131 5.967580 5.056123 6.584278 1.553181 6.197457 0.000000 3.270613 4.244630 7.201260 2.148126 2.587486 6.018216 8.142740 1.109046 2.213261 4.049559 3.300892 3.064674 2.169610 4.687441 4.968614 4.648155 4.622882 5.450912 5.767149 6.567348 6.834019 6.949930 7.192153 7.309231 0.000000 4.377730 5.284157 7.266611 3.103834 3.806881 6.949565 8.470320 2.216177 1.105636 5.184402 2.196994 2.897418 3.408132 6.273329 5.563432 5.681113 6.572414 5.507496 6.403197 6.301770 7.100034 7.783169 7.059545 7.687000 2.333176 0.000000 3.381142 4.817405 6.267107 3.321989 2.992360 5.960120 7.853333 2.248427 1.103918 4.106839 2.224504 3.374518 2.624555 5.330885 4.084705 4.831153 6.019754 3.955964 4.829513 4.613854 5.383358 6.959351 5.292962 6.865173 2.883805 1.785683 0.000000 3.503532 6.916540 8.460942 2.826655 4.560378 7.851276 10.181247 2.945082 2.196382 5.618854 1.105608 2.191849 3.489641 6.431163 5.414834 6.750934 7.188856 5.591735 5.567404 5.915786 5.894803 9.035450 6.065136 9.100519 3.953487 3.081565 2.441763 0.000000 4.905982 7.389582 8.982572 3.390898 5.391132 8.695803 10.514300 3.426724 2.222451 6.647050 1.104855 2.233914 4.505447 7.605183 6.624245 7.509134 8.153037 6.588166 7.041982 6.979948 7.412078 9.707658 7.385814 9.600675 4.091283 2.436207 2.779028 1.794315 0.000000 4.259761 7.973680 10.274591 2.138220 5.586192 9.217341 11.713830 3.330549 3.403716 6.820041 2.238953 1.104042 4.304192 7.228885 7.048665 7.979444 7.585936 7.548541 7.143632 8.100357 7.726756 10.406513 8.188401 10.700260 4.058414 3.958042 4.248964 2.480673 2.760782 0.000000 4.760727 7.343461 9.833146 2.137298 5.335613 8.955103 11.026288 2.881793 2.824007 6.754237 2.195269 1.108115 4.305092 7.332570 7.223306 7.627431 7.460672 7.582383 7.652657 8.313206 8.379814 9.972948 8.692962 10.169305 3.188251 2.880649 3.894441 3.091041 2.474023 1.787386 0.000000 2.173897 6.230523 8.783078 1.034862 3.728418 7.281051 10.150801 2.056754 3.064073 4.818127 2.868275 2.102401 2.384537 4.983619 5.246736 6.085225 5.332895 6.055617 5.325934 6.824310 6.187899 8.541142 6.888857 9.069370 2.873849 3.898880 3.687157 2.879329 3.915547 2.333941 2.977848 0.000000 3.249760 2.061105 4.999107 3.978719 1.029938 3.716470 5.982865 2.597091 3.258631 2.121274 4.678713 4.980015 2.093430 3.179919 3.230639 2.348762 3.360875 3.643822 4.379660 4.970305 5.533502 4.646628 5.784850 5.047669 2.331168 3.515754 3.083783 4.975807 5.480628 5.913341 5.344024 4.258881 0.000000 4.007374 3.890942 5.532922 6.386997 3.448554 2.886710 6.580548 5.604102 6.553361 2.189621 7.517169 7.667482 4.140047 1.106928 2.768735 2.831425 2.184212 4.008127 2.914661 5.014666 4.191098 4.182291 5.095179 5.385164 5.765308 7.237353 6.162724 7.271851 8.521967 8.204905 8.387540 5.966380 4.088966 0.000000 2.439949 4.288995 6.504146 4.813510 2.722739 4.114108 7.724606 4.294165 5.412490 2.166730 6.163583 6.125718 2.841731 1.103537 2.838976 3.472198 2.169190 4.236707 2.779995 5.232239 4.141602 5.493850 5.200382 6.516044 4.618603 6.210156 5.224846 5.904721 7.229879 6.563893 6.898133 4.281456 3.587590 1.786289 0.000000 3.660282 3.335308 6.675868 4.709027 2.725368 4.265705 7.227907 4.039746 5.408388 2.855997 6.457741 6.143067 3.206183 2.195107 4.323538 3.283394 1.104282 5.403512 4.934137 6.712373 6.341300 5.239824 7.118123 6.331750 3.713504 5.821692 5.516299 6.635584 7.451854 6.809549 6.548709 4.637121 2.884627 3.107776 2.540575 0.000000 4.873752 2.889733 5.810473 6.335888 3.509171 3.164045 6.059472 5.454857 6.606038 2.931316 7.807643 7.715444 4.439394 2.210956 4.331017 2.676005 1.105001 5.292645 5.045151 6.606357 6.409688 3.905099 7.091037 5.233309 5.113788 6.967370 6.474783 7.921746 8.762863 8.429717 8.137963 6.246033 3.557171 2.546211 3.106337 1.785139 0.000000 4.496048 4.420429 7.252733 6.060082 4.031870 4.499543 7.754109 5.564368 6.927448 3.556911 7.857155 7.527294 4.472106 2.180152 4.777237 4.001298 1.104777 6.028017 5.034804 7.215289 6.408729 5.471687 7.384166 6.819841 5.408461 7.465724 6.928520 7.855846 8.905637 8.042840 8.050178 5.743274 4.408602 2.532555 2.480281 1.784375 1.786272 0.000000 4.701383 3.215351 2.663420 6.356011 3.202502 2.939884 4.703111 5.023093 4.811588 2.763924 6.015670 6.982682 4.146417 4.249035 2.189051 2.628603 5.251267 1.095842 3.439594 2.164609 3.912819 3.769212 3.433397 3.472687 5.264031 5.205998 3.868082 5.873360 6.598744 7.787805 7.568150 6.378977 3.317336 4.454868 4.766204 5.425755 5.230832 6.243801 0.000000 2.930791 5.272972 6.295786 5.699296 3.645867 4.444734 7.992988 5.169771 5.809803 2.815351 6.357272 6.701831 3.666602 2.602275 2.181975 4.173458 4.085253 3.436602 1.092477 3.913655 2.165453 5.886500 3.433624 6.642625 5.800415 6.753329 5.313453 5.779308 7.338303 7.020419 7.645069 5.037451 4.623902 2.549907 2.110638 4.554775 4.790755 4.414397 4.353719 0.000000 5.387312 3.205930 3.032782 7.589070 3.982459 1.022264 4.297925 6.411962 6.847957 2.616953 8.050416 8.628815 5.120395 3.130425 2.583598 2.065535 4.013269 2.833903 3.408333 3.775199 4.221417 2.148974 4.381984 2.994468 6.494253 7.335824 6.138815 7.855810 8.859580 9.348517 9.268281 7.397595 4.254287 2.657388 4.006838 4.737634 3.721005 4.749036 2.909589 3.888231 0.000000 5.931298 5.682971 3.920714 7.746152 5.233684 4.886306 6.241008 6.629962 6.068543 4.735997 6.851257 8.082449 5.768830 6.009194 3.449146 4.945999 7.298201 2.170737 3.916961 1.095364 3.437505 5.625712 2.182276 5.079115 7.156240 6.595231 4.979754 6.396668 7.262410 8.697592 8.805295 7.613286 5.573603 5.985251 6.265203 7.568785 7.406682 8.161628 2.479700 5.009003 4.411779 0.000000 4.679487 7.052940 6.908006 7.245636 5.528050 5.902223 8.968745 6.765596 6.912117 4.769023 7.184169 7.872882 5.454783 4.983725 3.446146 5.909485 6.511052 3.913027 2.173305 3.436407 1.095810 7.201610 2.179265 7.591492 7.579868 7.897294 6.192803 6.343896 7.971536 8.052246 8.902075 6.560422 6.447573 4.734160 4.589192 6.977522 7.099529 6.864640 5.008617 2.484202 5.093655 4.347738 0.000000 6.989540 2.521735 3.269003 8.443792 4.911423 2.089855 2.631252 7.135045 7.651631 4.132395 9.113153 9.525891 6.269233 4.579117 4.935544 2.627156 4.439972 4.995594 6.078925 6.155059 7.062015 1.104319 7.102045 2.186266 6.738533 7.747976 7.158007 9.270014 9.829072 10.430424 9.861133 8.558585 4.548632 4.476867 5.670740 4.908772 3.521832 5.236277 4.419566 6.423695 2.988312 6.507905 7.992077 0.000000 7.504626 3.822215 3.063785 9.395577 5.722804 2.099306 2.859306 8.124111 8.572726 4.577728 9.940255 10.471225 7.025694 4.908009 4.916383 3.339323 5.155812 4.906025 5.815217 5.781795 6.569235 1.105281 6.560944 2.175607 7.930047 8.827129 7.922719 9.911685 10.682269 11.295673 10.951555 9.350341 5.629330 4.416949 5.954152 5.885577 4.370784 5.803172 4.563271 6.218213 2.409397 6.115128 7.411494 1.794073 0.000000 5.942280 7.231682 5.983062 8.148589 6.148965 6.096269 8.264780 7.385744 7.029406 5.495433 7.409944 8.501073 6.311145 6.304738 3.945195 6.221566 7.810885 3.442715 3.445403 2.182465 2.181867 7.119163 1.095920 6.982128 8.152292 7.838345 6.058754 6.632562 7.936836 8.835288 9.428754 7.710293 6.830173 6.108541 6.218050 8.202916 8.168728 8.428289 4.336915 4.337152 5.323650 2.519507 2.515081 8.049539 7.391044 0.000000 9.198296 4.849137 2.561079 10.424361 7.053325 4.549302 1.020020 8.953224 8.835691 6.508525 10.297667 11.127674 8.359679 7.527733 6.686330 5.097616 7.757680 5.921353 7.919074 6.579701 8.421896 3.409534 7.829859 2.072529 8.628873 8.702135 8.111633 10.477715 10.702698 12.113262 11.377039 10.691376 6.549267 7.435491 8.508456 8.060216 6.991145 8.681001 5.024309 8.655924 5.057667 6.312752 9.446986 3.624744 3.787487 8.486744 0.000000 8.984068 4.289358 3.241377 10.240057 6.787281 4.011796 1.018843 8.822280 9.010878 6.158738 10.521801 11.133054 8.153428 6.880859 6.664874 4.618651 6.828695 6.254234 7.879591 7.157645 8.613442 2.626497 8.298686 2.110002 8.380075 8.910832 8.418697 10.741501 11.056688 12.113107 11.367683 10.478422 6.264839 6.753824 7.945340 7.192893 5.912691 7.650690 5.444925 8.429168 4.702235 7.147481 9.601372 2.420808 2.901933 9.088523 1.756163 0.000000 C17H24N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:17,14,23,20,21,11,18,19,9,12,22,15,8,24,13,16,10,7,4,6,5,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,15.3,16.3,22.1,23.1,24.1/rA:48O1O1O1NNNNCCCCCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s9;s4s11;s1s5s8;s10;s10;s2s6s10;s14;s15;s15;s18;s19;s6;s20s21;s3s7s22;s8;s9;s9;s11;s11;s12;s12;s4;s5;s14;s14;s17;s17;s17;s18;s19;s6;s20;s21;s22;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238393 0.1470388 0.1334082 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= 18528 NPrTT= 94104 LenC2= 16065 LenP2D= 49676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.32D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1104.97092485434 -1105.11655662733 -0.145631772989 -1105.24607082404 -0.129514196711 -1104.46445878036 0.781612043677 -1105.45465120906 -0.990192428698 -1105.50853197850 -0.053880769435 -1105.51084413181 -0.002312153311 -1105.51093857926 -0.000094447449 -1105.51098400580 -0.000045426542 -1105.51099055951 -0.000006553712 -1105.51143332198 -0.000442762471 -1105.51143749318 -0.000004171198 -1105.51143564607 0.000001847111 -1105.51143799012 -0.000002344054 -1105.51143803922 -0.000000049097 -1105.51143804219 -0.000000002970 -1105.51143804253 -0.000000000337 -1105.51143804251 0.000000000022 -1105.51143804259 -0.000000000083 -1105.51143804 19 1.100099653267e+03 -6.873543243685e+03 2.520825168603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.42D+02 6.49D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.37D+02 3.20D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.34D-01 4.13D-02. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.47D-04 6.98D-04. 89 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.89D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.03D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.35D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.097 -10.578 221.231 -10.712 -1.976 192.187 331.260 -32.420 420.726 -38.655 20.414 357.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9777.900S 2017-11-13T01:25:54.000+01:00 -18.75519 -18.75147 -18.72573 -14.04567 -14.04063 -14.01699 -13.95792 -10.02355 -10.01572 -9.98900 -9.96903 -9.96600 -9.92145 -9.91609 -9.90345 -9.90212 -9.90189 -9.90106 -9.90094 -9.89959 -9.89949 -9.88879 -9.88122 -9.88103 -0.97218 -0.96240 -0.93709 -0.86551 -0.84668 -0.84345 -0.81761 -0.77428 -0.72957 -0.68775 -0.67655 -0.67388 -0.66944 -0.65657 -0.62449 -0.57531 -0.56797 -0.54764 -0.54437 -0.53441 -0.52552 -0.51660 -0.51391 -0.49795 -0.48455 -0.46591 -0.45353 -0.45123 -0.42117 -0.42033 -0.41949 -0.41153 -0.40842 -0.39212 -0.39023 -0.38724 -0.38321 -0.37247 -0.36334 -0.35982 -0.35582 -0.34881 -0.34537 -0.33966 -0.33720 -0.32727 -0.32476 -0.31712 -0.30990 -0.30253 -0.30079 -0.29672 -0.29028 -0.28931 -0.28260 -0.27653 -0.24799 -0.24721 -0.23186 -0.22603 -0.22149 -0.21614 -0.20840 -0.19420 -0.15514 -0.04526 -0.04134 -0.03914 -0.03228 -0.01545 0.03320 0.04827 0.07313 0.08686 0.08817 0.09025 0.09341 0.10280 0.10552 0.11264 0.11558 0.12229 0.12747 0.12967 0.13349 0.13729 0.14111 0.14362 0.14940 0.15138 0.15495 0.15757 0.16342 0.16398 0.16864 0.17497 0.17636 0.18082 0.19061 0.19390 0.19612 0.20335 0.20518 0.21260 0.22334 0.22724 0.23012 0.23464 0.24019 0.24310 0.25317 0.25560 0.26101 0.26779 0.27080 0.27704 0.28413 0.28630 0.29593 0.30006 0.30595 0.30742 0.31740 0.32569 0.32866 0.33364 0.33581 0.34265 0.34451 0.35004 0.35475 0.36039 0.36996 0.37149 0.37895 0.38315 0.38854 0.39327 0.39498 0.40136 0.40332 0.41810 0.41853 0.41937 0.42836 0.43516 0.44022 0.44720 0.45397 0.45775 0.46538 0.46872 0.48022 0.48135 0.48678 0.49611 0.50080 0.50754 0.51423 0.52350 0.52961 0.53398 0.54603 0.55357 0.58439 0.59341 0.60619 0.61062 0.61704 0.62566 0.62952 0.64591 0.65406 0.67539 0.68196 0.69380 0.69813 0.71276 0.74728 0.75349 0.76272 0.77850 0.78420 0.79307 0.81417 0.82587 0.83738 0.84839 0.87995 0.88374 0.89134 0.90479 0.91117 0.91776 0.92300 0.92832 0.93068 0.94358 0.95635 0.96800 0.97325 0.98610 0.99921 1.00842 1.01744 1.02309 1.04255 1.04576 1.06470 1.07775 1.08697 1.09474 1.10098 1.11084 1.11245 1.13245 1.14005 1.15301 1.16710 1.17481 1.19613 1.20372 1.22495 1.24136 1.24908 1.27166 1.28053 1.31973 1.33414 1.34943 1.39676 1.42132 1.43212 1.52230 1.54463 1.59812 1.60082 1.67608 1.75739 1.77992 22.33209 22.39870 22.44219 22.49005 22.53218 22.55800 22.56501 22.57637 22.60453 22.62079 22.65017 22.66243 22.67216 22.68130 22.69981 22.73012 22.78928 31.42375 31.49962 31.54900 31.56576 41.53261 41.58063 41.58970 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 O O O N N 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 -0.286325 -0.274310 -0.258128 -0.297815 -0.429901 -0.326839 -0.604846 -0.248713 -0.439992 0.154989 -0.437934 -0.450769 0.182028 -0.428029 0.379431 0.112643 -0.721386 -0.366521 -0.346670 -0.244688 -0.255748 -0.494433 -0.248974 0.259834 0.238270 0.216093 0.236752 0.225100 0.215088 0.223826 0.206935 0.298627 0.345509 0.204274 0.261529 0.236205 0.224732 0.217906 0.268533 0.244049 0.343511 0.233218 0.224991 0.259818 0.257364 0.227942 0.341679 0.321145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N C C C C C C C C C C C C C C C C C -0.286325 -0.274310 -0.258128 0.000812 -0.084393 0.016672 0.057978 -0.010443 0.012854 0.154989 0.002254 -0.020008 0.182028 0.037774 0.379431 0.112643 -0.042542 -0.097987 -0.102621 -0.011470 -0.030756 0.022749 -0.021032 0.259834 0.00000 2.63131655e+00 -3.46402230e-01 -1.19212504e-01 2.24096941e+02 -1.05778662e+01 2.21230663e+02 -1.07117552e+01 -1.97625349e+00 1.92187001e+02 -10.1333 -1.8858 -0.0007 -0.0006 -0.0005 8.6199 14.5464 22.5083 29.0203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5447 21.9791 28.9744 32.5828 36.0115 52.9242 58.8264 70.9809 76.7627 79.2776 93.8958 133.1771 148.0242 168.5461 182.1621 202.7554 235.2710 247.3019 266.3082 274.6412 286.4169 294.7183 316.3836 335.1353 341.3471 382.3564 398.3785 429.7512 449.6558 471.4664 520.9314 528.4373 572.1723 575.8836 584.9410 616.2450 621.8327 632.0697 649.4251 656.8034 677.1726 693.2206 701.4991 716.1934 743.5371 753.6730 766.6102 778.2297 800.0223 810.3393 827.0963 848.9350 878.1177 900.3154 905.2727 921.5628 930.7552 939.4665 970.8026 974.3980 975.6774 993.8291 995.9798 1006.6399 1012.0134 1030.9652 1037.4795 1056.2369 1070.8394 1077.0959 1087.6279 1089.5693 1115.8011 1127.0606 1154.6041 1160.7418 1174.6356 1181.5769 1192.2191 1203.3854 1230.0291 1234.8626 1241.3031 1256.7486 1266.1635 1287.0381 1287.9835 1293.0981 1303.7127 1314.4433 1324.4992 1331.0623 1336.4397 1359.8944 1378.7273 1392.8075 1429.9585 1435.4727 1447.9580 1463.9296 1465.1147 1472.2367 1474.2504 1478.5861 1479.4194 1483.5352 1487.0111 1504.6818 1588.0325 1597.3925 1603.4419 1609.4417 1616.6778 1660.4745 2960.8111 2977.3646 2986.1824 2999.8437 3001.5359 3010.0870 3011.7914 3060.3107 3063.8872 3065.4253 3077.3783 3082.4363 3082.7438 3090.8960 3125.2373 3135.1998 3146.3306 3161.8825 3180.5279 3373.6592 3424.1398 3517.0292 3543.9106 3669.0370 4.8624 3.9912 6.1104 3.7257 4.2589 4.1540 3.4342 5.9031 5.2654 2.8297 4.0112 4.1747 3.1955 2.5084 2.0693 3.6575 4.3432 2.0752 2.2762 3.0842 3.7244 3.6640 4.2824 4.3269 4.1027 5.7928 2.7978 3.3919 1.8862 2.6911 2.0214 1.7796 1.9485 1.3490 3.3166 6.2517 3.4083 2.2693 3.1068 5.3244 3.3872 1.5244 1.9716 3.0910 2.6180 1.8690 2.2940 1.9009 1.3966 3.4533 2.9905 1.2560 2.0828 2.0519 2.3719 1.8273 1.9424 4.6826 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