Gaussian 09 GINC-KIMIK2065 CBGUSER 000255877 EM64L-G09RevD.01 12-Feb-2018 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 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12054.inp" -scrdir="/scratch/" chk=000255877.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 000255877 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 10 15 37 11 16 38 15 17 39 16 18 40 9 10 12 9 11 13 29 30 31 32 33 14 34 14 35 36 19 20 21 22 23 41 24 42 25 43 26 44 27 45 27 46 28 47 28 48 49 50 1.218 1.2181 1.4872 1.4274 1.0198 1.4885 1.4281 1.0202 1.4186 1.432 1.0208 1.4189 1.4341 1.0217 1.4007 1.5099 1.4021 1.4006 1.5107 1.4017 1.0984 1.115 1.1227 1.1137 1.1206 1.3978 1.0886 1.3976 1.0879 1.0892 1.4107 1.4062 1.4112 1.4048 1.3958 1.0861 1.3944 1.0957 1.3956 1.0858 1.3951 1.0966 1.398 1.0895 1.3998 1.0905 1.3981 1.0895 1.399 1.093 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 11 11 16 15 15 17 16 16 18 9 9 10 9 9 11 7 7 8 3 3 3 7 7 30 4 4 4 8 8 32 7 7 14 8 8 14 12 12 13 1 1 3 2 2 4 5 5 19 6 6 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 37 37 16 38 38 17 39 39 18 40 40 10 12 12 11 13 13 8 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 34 14 35 35 13 36 36 3 5 5 4 6 6 19 20 20 21 22 22 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 116.5356 113.5817 118.574 116.1068 113.35 118.1936 124.1604 119.2268 115.8314 124.5261 118.8287 115.4694 119.9571 119.8511 120.1861 119.4177 120.0509 120.5291 120.0379 120.2222 119.7399 112.877 106.7947 109.3849 111.7021 109.6544 106.1694 112.0607 107.3534 108.7325 111.7545 110.4302 106.2725 119.9482 120.3107 119.7403 119.7766 120.3632 119.859 120.3346 119.8058 119.8596 122.1891 124.131 113.5448 122.2665 124.1538 113.5302 117.3221 122.1687 120.4865 116.8495 122.6205 120.5074 119.2342 120.9762 119.7889 119.2046 120.3905 120.4032 119.2154 121.0444 119.74 119.194 120.8671 119.9364 120.604 119.4715 119.9244 120.7654 119.3502 119.8844 120.6115 119.4743 119.914 120.7847 119.1482 120.067 119.705 120.2015 120.0926 119.6866 120.1901 120.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 37 37 37 10 10 37 37 16 16 16 38 38 38 11 11 38 38 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 10 10 12 12 9 9 9 12 12 12 9 9 10 10 11 11 13 13 9 9 9 13 13 13 9 9 11 11 7 7 34 34 8 8 35 35 5 5 20 20 5 5 19 19 6 6 22 22 6 6 21 21 17 17 41 41 17 17 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 48 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 17 17 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 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 7 30 31 7 30 31 1 5 1 5 8 32 33 8 32 33 2 6 2 6 1 3 1 3 19 20 19 20 2 4 2 4 21 22 21 22 8 29 8 29 3 30 31 3 30 31 14 34 14 34 7 29 7 29 4 32 33 4 32 33 14 35 14 35 13 36 13 36 12 36 12 36 23 41 23 41 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 50 96.8454 -140.0218 -25.53 -46.4087 76.7241 -168.7841 11.663 -172.4008 153.0284 -31.0354 -80.8886 156.0444 41.4647 60.7966 -62.2704 -176.8502 -12.574 169.8847 -152.346 30.1126 0.8781 -174.9669 170.3164 -5.5286 162.1421 -19.5806 -7.621 170.6563 -2.7728 174.7149 -169.7952 7.6925 -170.779 10.9435 -3.3656 178.3569 -179.1707 0.8925 -0.0367 -179.9736 -63.119 176.5188 59.1053 117.75 -2.6122 -120.0257 -0.2133 -179.8818 178.9186 -0.7499 -179.2635 0.6737 0.1863 -179.8766 85.7234 -153.7309 -35.6584 -93.7237 26.822 144.8945 -0.0855 179.518 179.3581 -1.0384 0.3154 -179.6073 179.9858 0.0631 -0.1657 179.757 -179.7712 0.1514 178.4164 -1.8742 0.1086 179.818 -178.234 2.2484 -0.0101 -179.5277 -178.1662 1.9742 0.1499 -179.7096 178.1944 -2.3732 -0.0219 179.4105 -0.1983 179.6447 -179.9112 -0.0683 -0.0004 179.9973 179.5172 -0.4851 -0.1203 -179.9781 179.741 -0.1167 -0.138 179.9297 -179.5758 0.4919 0.1889 179.8472 -179.6533 0.0049 -0.0881 -179.7467 179.9142 0.2556 -0.0364 -179.8246 179.8207 0.0325 0.168 179.9563 -179.9003 -0.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19124 LenP2D= 58179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.06D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00221 0.00400 0.00680 0.00703 0.00795 0.00872 0.01068 0.01298 0.01328 0.01358 0.01404 0.01483 0.01523 0.01566 0.01715 0.01841 0.01908 0.01964 0.02007 0.02046 0.02050 0.02067 0.02081 0.02083 0.02097 0.02102 0.02103 0.02109 0.02109 0.02110 0.02115 0.02120 0.02121 0.02128 0.02132 0.02136 0.02145 0.02199 0.02680 0.03166 0.05272 0.05553 0.05876 0.06216 0.06494 0.08178 0.10005 0.10291 0.13112 0.13635 0.15466 0.15821 0.15862 0.15935 0.15983 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16027 0.16061 0.16136 0.21636 0.21974 0.21997 0.22002 0.22008 0.22235 0.22488 0.22900 0.22969 0.23124 0.23449 0.23494 0.23665 0.23746 0.24009 0.24687 0.24839 0.24993 0.26056 0.27663 0.31319 0.31382 0.31854 0.31977 0.32047 0.32446 0.33740 0.33840 0.33906 0.34117 0.34339 0.34473 0.34744 0.34865 0.34871 0.34920 0.34936 0.35019 0.35172 0.35194 0.35238 0.35302 0.36474 0.36771 0.39341 0.40965 0.41050 0.41063 0.41326 0.41520 0.41568 0.41782 0.42293 0.43241 0.44068 0.44227 0.44306 0.44534 0.44602 0.44644 0.45120 0.45236 0.45323 0.45471 0.45721 0.45863 0.45997 0.46296 0.46408 0.47573 0.54648 0.57744 0.82774 0.97259 1.57972 RFO step: Lambda=-2.02065888D-08. 1 2 3 0.00182190 0.00000146 0.00000000 0.00000052 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.39734 2.40034 2.76982 2.64283 1.92919 2.79752 2.63996 1.93074 2.65538 2.68618 1.93300 2.65747 2.68979 1.93182 2.67112 2.88690 2.68061 2.67795 2.88772 2.67578 2.07098 2.09573 2.09246 2.08830 2.08543 2.66845 2.07365 2.67368 2.07404 2.07081 2.68869 2.68568 2.68875 2.68781 2.66304 2.07529 2.66765 2.06240 2.66309 2.07558 2.66940 2.06274 2.67321 2.07137 2.67189 2.07140 2.67325 2.07051 2.67114 2.07194 2.06959 2.06913 2.12107 2.05663 2.10527 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0.00035 0.00037 0.00008 0.00014 -0.00043 -0.00037 0.00019 0.00034 -0.00008 0.00007 0.00044 0.00035 0.00069 0.00061 -0.00021 -0.00027 -0.00024 -0.00030 -0.00029 -0.00035 -0.00026 -0.00032 -0.00012 -0.00007 -0.00003 0.00002 0.00064 0.00069 0.00070 0.00055 0.00060 0.00061 0.00004 0.00003 0.00013 0.00012 -0.00003 -0.00008 0.00001 -0.00005 0.00024 0.00032 0.00023 0.00020 0.00028 0.00019 0.00002 0.00003 0.00005 0.00007 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00014 0.00013 0.00000 -0.00006 -0.00009 -0.00015 -0.00007 -0.00010 -0.00002 -0.00005 0.00006 0.00012 0.00000 0.00006 -0.00009 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00006 0.00008 0.00003 0.00001 0.00006 0.00004 0.00001 0.00001 -0.00006 -0.00006 -0.00001 0.00000 -0.00010 -0.00010 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00002 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0.00001 -0.00001 -0.00058 -0.00060 -0.00060 -0.00022 -0.00023 -0.00023 0.00040 0.00048 0.00002 0.00010 -0.00007 0.00000 0.00001 0.00038 0.00045 0.00045 -0.00009 -0.00004 -0.00055 -0.00050 -0.00024 -0.00032 0.00002 -0.00007 0.00015 0.00027 -0.00010 0.00001 -0.00024 -0.00030 -0.00044 -0.00049 -0.00029 -0.00036 -0.00010 -0.00017 -0.00018 -0.00011 -0.00007 0.00000 0.00034 0.00036 0.00033 0.00023 0.00025 0.00022 0.00004 0.00003 0.00015 0.00015 0.00009 0.00002 0.00003 -0.00004 0.00024 0.00015 0.00014 0.00030 0.00021 0.00021 0.00003 -0.00001 -0.00003 -0.00007 0.00003 0.00002 0.00003 0.00002 -0.00007 -0.00005 -0.00002 -0.00001 0.00002 0.00007 -0.00009 -0.00004 -0.00006 -0.00006 0.00006 0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00007 0.00008 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00006 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00006 -0.00010 -0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00018 -0.00008 -0.00011 0.00008 0.00008 0.00009 0.00007 -0.00005 -0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00004 0.00007 -0.00004 0.00008 0.00000 -0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 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0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00007 -0.00010 0.00000 -0.00002 -0.00004 -0.00006 0.00003 0.00005 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00004 2.39734 2.40040 2.76972 2.64280 1.92921 2.79749 2.63991 1.93073 2.65540 2.68615 1.93300 2.65742 2.68983 1.93182 2.67109 2.88696 2.68062 2.67797 2.88775 2.67577 2.07097 2.09573 2.09245 2.08829 2.08544 2.66845 2.07365 2.67370 2.07404 2.07082 2.68869 2.68568 2.68874 2.68781 2.66305 2.07530 2.66766 2.06240 2.66310 2.07558 2.66938 2.06275 2.67320 2.07137 2.67190 2.07140 2.67325 2.07051 2.67116 2.07195 2.06959 2.06914 2.12125 2.05654 2.10516 2.10267 2.04702 2.09766 2.23242 2.04375 2.00488 2.22792 2.04791 2.00728 2.10497 2.07568 2.10249 2.08123 2.08103 2.12068 2.11555 2.09255 2.07508 1.96538 1.93703 1.84365 1.91304 1.94158 1.85954 1.97364 1.88702 1.85263 1.93214 1.92478 1.89015 2.10060 2.09060 2.09199 2.09469 2.09437 2.09412 2.09844 2.09144 2.09327 2.13444 2.17722 1.97152 2.13663 2.16371 1.98283 2.04357 2.15357 2.08603 2.04405 2.15469 2.08445 2.10109 2.08987 2.09222 2.08211 2.08109 2.11995 2.10257 2.09161 2.08900 2.08227 2.08363 2.11706 2.10093 2.08484 2.09741 2.11901 2.07327 2.09090 2.10056 2.08446 2.09817 2.11896 2.07088 2.09320 2.07719 2.10193 2.10406 2.07755 2.10131 2.10431 2.23273 -1.89841 0.11026 -0.88603 1.26601 -3.00850 0.13879 -3.00034 -3.02625 0.11779 -1.56901 2.56845 0.54358 1.28876 -0.85697 -2.88185 -0.05537 3.08991 -2.90491 0.24037 0.12113 -3.02298 -2.94599 0.19308 3.11962 -0.01790 -0.09504 3.05063 0.08235 -3.06300 -3.04532 0.09252 3.06296 -0.07939 -0.09228 3.04855 3.13700 -0.00004 -0.01526 3.13088 -0.55795 -2.72331 1.50791 2.59448 0.42912 -1.62285 -0.00868 3.13559 3.12226 -0.01666 -3.09140 0.04569 0.02686 -3.11924 1.23563 -2.92706 -0.83558 -1.88208 0.23841 2.32989 -0.01453 3.12768 3.10319 -0.03779 0.02077 -3.13101 -3.12350 0.00790 -0.00899 -3.14038 3.13199 0.00060 -3.13534 0.00100 0.00233 3.13868 3.13271 -0.01803 -0.00471 3.12774 -3.14147 -0.00048 0.00085 -3.14134 3.13910 -0.02482 -0.00328 3.11599 0.00104 3.13838 -3.13530 0.00204 0.00383 3.14120 -3.12841 0.00896 0.00256 -3.13895 -3.13844 0.00324 0.00237 3.12555 -3.11646 0.00672 -0.00197 3.14129 -3.13928 0.00398 -0.00048 3.13944 -3.13781 0.00211 -0.00348 -3.13816 3.13804 0.00335 0.00101 3.13568 -3.12194 0.01273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.007881 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533544e-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 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 10 15 37 11 16 38 15 17 39 16 18 40 9 10 12 9 11 13 29 30 31 32 33 14 34 14 35 36 19 20 21 22 23 41 24 42 25 43 26 44 27 45 27 46 28 47 28 48 49 50 1.2686 1.2702 1.4657 1.3985 1.0209 1.4804 1.397 1.0217 1.4052 1.4215 1.0229 1.4063 1.4234 1.0223 1.4135 1.5277 1.4185 1.4171 1.5281 1.416 1.0959 1.109 1.1073 1.1051 1.1036 1.4121 1.0973 1.4149 1.0975 1.0958 1.4228 1.4212 1.4228 1.4223 1.4092 1.0982 1.4117 1.0914 1.4092 1.0983 1.4126 1.0916 1.4146 1.0961 1.4139 1.0961 1.4146 1.0957 1.4135 1.0964 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 15 11 11 16 15 15 17 16 16 18 9 9 10 9 9 11 7 7 8 3 3 3 7 7 30 4 4 4 8 8 32 7 7 14 8 8 14 12 12 13 1 1 3 2 2 4 5 5 19 6 6 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 37 37 16 38 38 17 39 39 18 40 40 10 12 12 11 13 13 8 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 34 14 35 35 13 36 36 3 5 5 4 6 6 19 20 20 21 22 22 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 121.5285 117.836 120.6232 120.4697 117.2811 120.1823 127.904 117.101 114.8721 127.6508 117.3338 115.011 120.6051 118.928 120.4639 119.2496 119.235 121.5015 121.2111 119.8924 118.896 112.609 110.985 105.6307 109.6109 111.2443 106.5417 113.0776 108.1205 106.1435 110.7034 110.2852 108.2999 120.3563 119.781 119.8625 120.0177 119.9967 119.9856 120.2306 119.8309 119.9359 122.2926 124.7428 112.9645 122.4212 123.9738 113.6047 117.0885 123.3904 119.5207 117.1165 123.4545 119.429 120.3839 119.7406 119.8748 119.2957 119.2372 121.465 120.4692 119.8408 119.6899 119.3059 119.3846 121.2967 120.3742 119.452 120.1733 121.4107 118.7889 119.7999 120.3535 119.43 120.2164 121.4077 118.6487 119.9353 119.0142 120.4317 120.5539 119.0342 120.3963 120.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 37 37 37 10 10 37 37 16 16 16 38 38 38 11 11 38 38 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 10 10 12 12 9 9 9 12 12 12 9 9 10 10 11 11 13 13 9 9 9 13 13 13 9 9 11 11 7 7 34 34 8 8 35 35 5 5 20 20 5 5 19 19 6 6 22 22 6 6 21 21 17 17 41 41 17 17 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 17 17 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 24 24 24 24 25 25 25 25 26 26 26 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 7 30 31 7 30 31 1 5 1 5 8 32 33 8 32 33 2 6 2 6 1 3 1 3 19 20 19 20 2 4 2 4 21 22 21 22 8 29 8 29 3 30 31 3 30 31 14 34 14 34 7 29 7 29 4 32 33 4 32 33 14 35 14 35 13 36 13 36 12 36 12 36 23 41 23 41 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 127.9936 -108.6989 6.3861 -50.7396 72.5678 -172.3471 7.9077 -171.9482 -173.3941 6.7501 -89.8896 147.17 31.1514 73.794 -49.1464 -165.165 -3.1717 177.0333 -166.3826 13.8224 6.9433 -173.2049 -168.7897 11.062 178.7069 -1.0608 -5.4797 174.7526 4.7445 -175.4641 -174.4448 5.3465 175.5284 -4.5084 -5.2663 174.6969 179.7542 0.0076 -0.8684 179.385 -32.0244 -156.0942 86.3379 148.6078 24.538 -93.0299 -0.5021 179.6521 178.8762 -0.9696 -177.1279 2.6211 1.5367 -178.7142 70.769 -167.7351 -47.8967 -107.8643 13.6316 133.4699 -0.8352 179.2017 177.7984 -2.1648 1.1897 -179.3925 -178.9646 0.4531 -0.5107 -179.9278 179.4525 0.0353 -179.6461 0.0507 0.131 179.8278 179.4939 -1.0262 -0.2684 179.2115 -179.9861 -0.0192 0.0492 -179.984 179.8499 -1.4334 -0.1877 178.529 0.0614 179.8153 -179.635 0.1189 0.2201 179.9779 -179.2478 0.51 0.1464 -179.8493 -179.8205 0.1838 0.1355 179.0821 -178.5558 0.3908 -0.1127 179.9841 -179.8649 0.232 -0.0291 179.8739 -179.7845 0.1185 -0.1989 -179.8021 179.7967 0.1936 0.0578 179.6603 -178.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.016198 0.000000 2.318020 4.601854 0.000000 5.760137 2.319541 5.675524 0.000000 2.331225 4.232363 2.380655 5.999209 0.000000 5.867172 2.331845 5.772795 2.381284 5.245874 0.000000 3.612883 4.381368 2.497447 4.519126 4.506652 5.610474 0.000000 4.834808 3.348469 4.408039 2.487357 5.661284 4.361087 2.426432 0.000000 3.512741 3.154051 3.101015 3.278001 4.477371 4.567068 1.400669 1.400598 0.000000 2.767238 4.937362 1.487189 5.646922 3.736201 6.331001 1.509855 3.808984 2.520635 0.000000 5.382242 2.762481 5.425964 1.488526 6.167752 3.731330 3.805193 1.510660 2.514407 5.033481 0.000000 4.982580 5.450516 3.562791 5.052098 5.710180 6.344394 1.402076 2.799652 2.425425 2.524740 4.310209 0.000000 5.928733 4.663159 5.088794 3.363813 6.660428 5.275441 2.803641 1.401651 2.427441 4.313400 2.529410 2.424965 0.000000 5.984370 5.562745 4.742255 4.577970 6.677002 6.197783 2.424166 2.421462 2.797086 3.808615 3.810342 1.397840 1.397568 0.000000 1.217968 4.020242 1.427405 5.623756 1.418560 5.463345 3.368023 4.778437 3.455563 2.479107 5.460283 4.654382 5.758562 5.702855 0.000000 5.000467 1.218057 5.126846 1.428060 4.938677 1.418892 4.628036 3.200251 3.415406 5.433557 2.475051 5.453577 4.311875 5.320246 4.807556 0.000000 2.911455 4.506629 3.742413 6.577902 1.432009 5.545814 5.730606 6.601346 5.486360 4.989919 6.845230 7.006588 7.735976 7.907637 2.518781 5.342754 0.000000 5.948094 2.921159 6.015375 3.747137 4.919695 1.434053 6.408434 5.537229 5.468084 6.848073 4.990764 7.280089 6.529365 7.331980 5.485088 2.525133 4.923385 0.000000 4.275699 5.565431 4.773363 7.566087 2.428014 6.176714 6.911813 7.791375 6.728232 6.145310 8.010880 8.109022 8.871831 9.008867 3.744463 6.259780 1.410718 5.292597 0.000000 2.816617 4.248698 4.410975 6.511936 2.484407 5.680822 6.030019 6.626259 5.565168 5.381700 6.659692 7.397301 7.891539 8.221918 3.004289 5.283166 1.406199 5.115174 2.445481 0.000000 7.255397 4.307928 7.162312 4.780616 5.974375 2.424020 7.619071 6.718154 6.744900 8.070620 6.151789 8.381436 7.575063 8.360563 6.699223 3.758499 5.908524 1.411162 5.993850 6.212985 0.000000 5.071711 2.802620 5.496385 4.414111 3.982716 2.490356 6.305153 5.811909 5.428212 6.460249 5.380235 7.373554 6.958889 7.659265 4.691303 3.003951 3.701725 1.404781 4.075100 3.800797 2.444890 0.000000 5.231203 6.261339 6.072793 8.376739 3.709624 6.851499 8.126154 8.828605 7.816922 7.383404 8.874421 9.372949 9.989166 10.229766 4.923172 7.002078 2.421132 5.798286 1.395842 2.805844 6.370305 4.490044 0.000000 4.136545 5.136866 5.793302 7.446074 3.743903 6.409762 7.396724 7.828473 6.850181 6.766154 7.687820 8.769030 9.136752 9.549279 4.390468 6.151267 2.415603 5.635327 2.802267 1.394382 6.571724 4.241938 2.419318 0.000000 7.741468 5.265479 7.755931 6.081139 6.211328 3.707256 8.570498 7.906936 7.772583 8.826510 7.392205 9.413331 8.816453 9.525027 7.162928 4.938041 5.897666 2.421066 5.673572 6.248306 1.395590 2.805491 5.816884 6.370186 0.000000 5.770542 4.137838 6.268997 5.799157 4.355088 3.748742 7.440195 7.160806 6.674714 7.400311 6.769488 8.538568 8.298466 8.922620 5.355821 4.395650 3.715227 2.414909 3.616770 3.890926 2.801667 1.395149 3.692624 3.955569 2.418516 0.000000 5.183067 6.081378 6.507562 8.327998 4.227455 6.961174 8.343565 8.851425 7.876514 7.656858 8.736609 9.671826 10.114017 10.478136 5.190141 6.958796 2.796649 5.959939 2.426825 2.429115 6.649851 4.569585 1.397951 1.399804 6.166034 3.863251 0.000000 7.097432 5.204792 7.366075 6.515389 5.504395 4.228915 8.498626 8.105734 7.749584 8.534934 7.664207 9.490202 9.142572 9.782876 6.581089 5.201431 4.929828 2.796468 4.563344 5.234031 2.426859 2.429272 4.518157 5.185183 1.398137 1.398951 4.840689 0.000000 2.724800 2.442665 2.978953 3.314225 3.837240 4.268864 2.171902 2.166667 1.098396 2.731257 2.711791 3.423153 3.421159 3.895471 2.857839 3.064060 4.655681 4.979616 5.957678 4.570294 6.338217 4.719525 6.951390 5.817352 7.264934 5.921552 6.898878 7.094797 0.000000 3.655923 6.019286 2.100787 6.584118 4.437374 7.276247 2.183583 4.608710 3.453773 1.115031 5.950092 2.633532 4.838151 4.028511 3.293580 6.444740 5.740415 7.788728 6.783748 6.251755 8.949738 7.427295 8.065049 7.626198 9.680264 8.309853 8.439490 9.397563 3.815360 0.000000 2.332855 5.048739 2.140186 5.982691 3.962224 6.770518 2.163389 4.140434 2.822206 1.122653 5.208786 3.254170 4.800884 4.441676 2.559137 5.738300 5.006626 7.251957 6.266058 5.138758 8.553037 6.725324 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3.911196 9.564340 3.442225 6.523589 8.844196 9.140921 6.722911 6.538476 9.426802 7.988497 9.373404 6.528684 4.445843 6.180026 2.288327 6.256763 9.784982 0.000000 5.816742 2.179923 5.015500 4.164193 3.980803 2.752891 6.080073 5.566921 5.063124 6.141939 4.977525 7.342595 6.929192 7.709996 4.867867 2.776160 4.327474 2.176714 3.979247 5.492609 3.443341 1.091556 4.927839 6.202310 3.927706 2.188344 5.977775 3.457317 4.097440 7.016292 6.535325 5.906106 4.598801 8.191595 7.526916 8.770081 4.617350 4.826530 3.305065 3.752035 3.365295 6.045093 4.351328 0.000000 6.436104 6.964579 6.895751 9.076840 4.594935 7.583176 9.134384 9.787577 8.740489 8.307136 9.677541 10.508031 11.078587 11.401564 5.923870 7.745273 3.446399 6.516209 2.169424 3.932009 7.026218 5.213756 1.096120 3.435050 6.420555 4.372757 2.182031 5.102628 7.742214 8.871996 8.408271 10.720611 9.206960 10.974137 11.928902 12.455935 6.776310 9.696886 4.610930 8.480546 2.495199 5.023243 8.091161 5.123591 0.000000 4.708842 8.051821 6.537714 10.199944 4.660728 9.638366 8.652118 9.897893 8.631575 7.493498 10.173700 9.953049 11.043724 11.064859 5.148898 9.161755 3.432699 9.095664 3.909147 2.164416 10.063291 7.830993 3.432680 1.096140 9.927592 7.670645 2.177406 8.792368 7.758931 8.014207 7.034143 11.210173 9.527776 10.194840 12.021685 12.055028 7.046519 11.014091 5.486208 10.627127 5.007337 2.509409 11.052486 7.179314 4.344953 0.000000 9.899061 6.417035 8.483217 6.908012 7.647395 4.596446 9.516277 8.920525 8.716954 9.650485 8.319324 10.448989 9.921806 10.642423 8.704402 5.923570 7.927619 3.446611 6.980146 9.286804 2.168837 3.932002 7.606153 9.748416 1.095669 3.434742 9.008897 2.182139 8.118394 10.139631 10.418276 8.970775 8.479899 11.172795 10.289663 11.495358 7.624453 6.800819 6.687710 4.614223 5.911582 10.062353 2.491636 5.023278 7.146055 10.833726 0.000000 6.959811 4.683253 6.499755 6.542212 4.762594 4.663746 8.125626 7.971488 7.318084 7.856516 7.464335 9.429971 9.301693 9.958800 6.051523 5.148833 4.465655 3.433794 3.372915 5.585397 3.909155 2.163941 3.748343 5.801916 3.433689 1.096425 5.027359 2.178745 6.337218 8.587495 8.226019 8.384079 7.100572 10.151589 9.941131 11.011591 6.061383 7.059288 4.166010 5.489422 2.643300 6.477598 5.007499 2.505464 3.418361 6.829180 4.346163 0.000000 6.377341 8.303717 7.626204 10.545682 5.358955 9.448246 9.886124 10.817895 9.649453 8.857981 10.845136 11.260897 12.081104 12.278746 6.360049 9.304718 3.939326 8.578403 3.443620 3.455113 9.298404 7.218058 2.184016 2.184690 8.837053 6.626427 1.095178 7.532625 8.663355 9.409526 8.651902 11.891724 10.226543 11.619388 12.998394 13.321778 7.831327 11.293915 5.826340 10.416844 4.348954 4.363530 10.362158 6.827699 2.520254 2.515402 9.622023 5.627734 0.000000 8.981249 6.353923 8.114316 7.635655 6.640963 5.362029 9.649890 9.390771 8.889779 9.469559 8.847642 10.812417 10.589458 11.246664 7.924757 6.360375 6.484618 3.940519 5.275545 7.698368 3.443014 3.455515 5.549005 7.868877 2.183457 2.184289 6.922845 1.094939 8.060975 10.039024 10.041042 9.668506 8.724886 11.500863 11.130047 12.219273 7.438684 7.851272 5.862381 5.830356 4.338465 8.623945 4.346749 4.362406 4.901099 8.917023 2.520053 2.517536 7.385816 0.000000 0.1747417 0.1268847 0.0794126 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18451 LenP2D= 55380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.60D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.90023609166 -1218.75621652600 0.144019565655 -1219.24660010211 -0.490383576106 -1219.33602549122 -0.089425389115 -1219.43497438729 -0.098948896069 -1219.44094760722 -0.005973219927 -1219.44188760939 -0.000940002170 -1219.44197380188 -0.000086192490 -1219.44198288968 -0.000009087802 -1219.44200046408 -0.000017574395 -1219.44201321861 -0.000012754535 -1219.44200774127 0.000005477344 -1219.44201430563 -0.000006564364 -1219.44201453285 -0.000000227215 -1219.44201453555 -0.000000002703 -1219.44201453560 -0.000000000048 -1219.44201453567 -0.000000000075 -1219.44201454 17 1.214306423376e+03 -7.868615014901e+03 2.921304041990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -8.89145223e-01 -1.03849480e+00 2.12371891e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008190858 0.004134578 -0.063936389 0.013843697 0.046748166 -0.042006570 0.004013317 -0.006215210 -0.016725676 0.007547143 0.010459001 -0.002952003 -0.001916416 0.001182838 -0.008630353 0.000352002 0.004390211 -0.008090506 0.000844987 0.011156236 0.001538635 0.004358787 -0.007688476 -0.008248122 0.008207459 0.002534238 -0.005176814 -0.002146178 0.018266834 -0.000835252 0.000952367 -0.009482447 -0.015094076 -0.003264892 0.003187720 0.002885628 -0.004121898 -0.003449223 0.001561186 -0.010105899 -0.002804362 0.006902385 0.006693658 0.001643102 0.071000105 -0.017591143 -0.056253580 0.042862459 -0.016145484 -0.000252183 0.014449399 -0.019737631 -0.008134710 0.002354413 -0.001996491 0.000740444 -0.000905067 -0.012092887 -0.003987893 -0.010000147 -0.001068964 0.001000094 -0.001069564 -0.006898686 0.010867212 -0.010533358 0.008647659 0.002983814 0.007192236 0.003116433 -0.001130078 -0.008146268 0.005598070 -0.007106382 0.007300855 0.006831130 0.007632236 -0.003770240 0.010055682 0.000045490 -0.006473447 0.010120161 0.003758069 0.000810446 -0.002387192 -0.000514065 0.000403792 0.000008922 -0.005778529 -0.002443223 0.006326528 -0.002950968 0.011707606 0.002208410 0.003525304 0.003237333 -0.000809577 -0.004366604 0.011490218 -0.001819058 0.004903612 0.002154051 -0.002546561 -0.005853260 -0.000831107 -0.004115751 -0.000666020 0.002372348 0.003048459 0.000622186 0.004967069 0.001517002 -0.004389746 0.003756295 -0.002054346 0.000501601 0.000208956 -0.001869239 0.000278630 -0.000996913 -0.001918304 0.001277115 0.007003252 0.003229582 0.000987440 0.003230327 -0.004325302 -0.006049182 0.003092789 0.002257759 -0.003994811 0.003893319 0.003549267 0.000776046 0.002522689 0.000051369 -0.000964662 -0.003288573 0.002435687 -0.002682183 0.002847985 0.000031875 -0.000084505 -0.000560445 0.005486071 -0.000132413 -0.002274072 0.005789270 0.001329275 0.001242411 0.071000105 0.012578121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.46344061813 -1219.46346516270 -0.000024544565 -1219.46346514665 0.000000016042 -1219.46346523340 -0.000000086746 -1219.46346526502 -0.000000031619 -1219.46346526803 -0.000000003016 -1219.46346526827 -0.000000000237 -1219.46346526827 0.000000000000 -1219.46346527 8 1.213353035226e+03 -7.645222662503e+03 2.809709890703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.251534 -0.259074 -0.397170 -0.376295 -0.517325 -0.505387 0.499871 0.481963 -0.512269 -0.573974 -0.598030 -0.474803 -0.437338 -0.216764 0.288707 0.286510 0.498978 0.457877 -0.458833 -0.337480 -0.469292 -0.324647 -0.211336 -0.229935 -0.201430 -0.196768 -0.271084 -0.298066 0.306759 0.227799 0.266080 0.228550 0.260768 0.243964 0.240218 0.228450 0.276655 0.275725 0.291589 0.290729 0.229678 0.303177 0.223749 0.315588 0.226992 0.230115 0.224891 0.251547 0.230838 0.231069 0.00000 -14.02220 -10.04083 -10.02450 -9.96406 -9.94661 -9.94597 -9.93699 -9.92053 -9.92041 -9.91647 -9.91504 -9.91373 -9.91250 -9.91088 -9.91053 -9.90716 -9.90365 -9.90231 -9.89931 -9.89849 -9.89465 -9.89149 -9.88653 -0.97144 -0.95481 -0.87662 -0.86027 -0.85163 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85923 0.97034 0.85807 1.27027 1.04859 1.06891 0.43484 0.32518 0.32751 1.13249 0.85922 0.96804 0.86711 1.27199 1.04982 1.06763 0.42787 0.33882 0.32214 1.15910 0.83125 0.81675 0.71415 0.94529 1.12446 1.05346 0.13705 0.37894 0.27232 1.15915 0.83118 0.82065 0.71222 0.94576 1.13392 1.02988 0.11023 0.40663 0.24759 1.15908 0.83119 0.81729 0.74646 0.96126 1.05904 1.11241 0.13839 0.29482 0.37574 1.15909 0.83119 0.81743 0.74617 0.98172 1.08842 1.06098 0.19173 0.32808 0.28842 1.17442 0.81396 0.75671 0.39914 0.90099 0.89362 0.78440 -0.16606 -0.14194 0.11030 1.17441 0.81397 0.75741 0.37601 0.90124 0.89527 0.78301 -0.18092 -0.17478 0.15891 1.17435 0.81383 0.74686 0.61648 0.93898 0.90149 0.78358 0.27860 0.06358 0.21631 1.17426 0.81419 0.72635 0.69763 0.76688 0.91494 0.97679 0.06159 0.11990 0.24352 1.17428 0.81418 0.72672 0.72811 0.87007 0.90049 0.87955 0.14856 0.16506 0.16186 1.17438 0.81406 0.75002 0.57117 0.90095 0.91879 0.79454 0.10523 0.17646 0.23849 1.17439 0.81406 0.75082 0.56120 0.90288 0.91993 0.78904 0.10915 0.19283 0.23202 1.17441 0.81414 0.75539 0.51907 0.91973 0.90267 0.78188 0.15738 -0.02674 0.21639 1.17447 0.81441 0.79179 0.12486 0.84823 0.82211 0.82447 0.12114 0.09862 0.08764 1.17448 0.81442 0.79238 0.12355 0.85333 0.81378 0.82770 0.08706 0.10120 0.11364 1.17441 0.81410 0.76773 0.30422 0.83867 0.87541 0.85078 -0.10775 -0.01136 0.02125 1.17441 0.81411 0.76700 0.30604 0.80489 0.86000 0.89848 -0.07716 0.05310 -0.06845 1.17433 0.81409 0.74683 0.55037 0.90647 0.86822 0.85545 0.07551 0.20643 0.23942 1.17435 0.81410 0.75156 0.54856 0.95906 0.84370 0.82420 0.10407 0.16220 0.16320 1.17434 0.81413 0.74649 0.54699 0.91513 0.84692 0.86645 0.15364 0.22989 0.15613 1.17435 0.81409 0.75095 0.55165 0.90489 0.82581 0.89623 0.04038 0.20500 0.20146 1.17442 0.81415 0.75614 0.51240 0.92503 0.84944 0.82872 0.08923 0.12681 0.13134 1.17443 0.81412 0.75584 0.53245 0.91220 0.85500 0.83325 -0.05248 0.18741 0.20383 1.17442 0.81416 0.75707 0.51388 0.90006 0.82378 0.87810 0.00741 0.16247 0.16482 1.17442 0.81410 0.75609 0.53700 0.90787 0.82439 0.86920 0.03951 0.19200 0.09478 1.17440 0.81420 0.75251 0.52639 0.92806 0.84827 0.83415 0.11900 0.11400 0.15364 1.17440 0.81419 0.75265 0.53092 0.92354 0.82386 0.86299 0.16240 0.14379 0.08181 0.50921 0.18760 0.51361 0.26062 0.50092 0.22341 0.51461 0.25810 0.50583 0.22754 0.51560 0.24667 0.51609 0.25212 0.51616 0.25745 0.49719 0.21135 0.49803 0.21858 0.49728 0.20151 0.49886 0.21104 0.51551 0.26082 0.50584 0.18794 0.51593 0.26772 0.50482 0.17807 0.51665 0.26208 0.51613 0.26115 0.51601 0.25715 0.51504 0.25242 0.51610 0.25893 0.51561 0.25285 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295427 -0.305134 -0.432774 -0.397197 -0.495680 -0.493239 0.474470 0.495482 -0.534062 -0.496051 -0.568887 -0.444097 -0.446342 -0.214329 0.292268 0.298461 0.472546 0.467588 -0.437113 -0.344999 -0.450114 -0.364815 -0.207670 -0.216051 -0.196187 -0.209359 -0.264602 -0.270537 0.303194 0.225762 0.275672 0.227288 0.266628 0.237731 0.231790 0.226386 0.291456 0.283393 0.301209 0.290093 0.223670 0.306218 0.216351 0.317109 0.221275 0.222727 0.226841 0.232540 0.224975 0.231539 0.00000 -9.43523805e-01 -2.24385395e+00 2.21227304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3982 -5.7033 5.6230 8.3605 -141.6165 -160.5730 -163.2332 10.0550 -4.4745 -6.8881 13.5243 -5.4321 -8.0923 10.0550 -4.4745 -6.8881 -10.6708 -143.9506 5.7129 -52.2817 -22.8595 25.2925 14.1026 -30.3579 46.7210 -37.7043 -8925.2504 -6821.3963 -1450.1003 -373.3173 -107.2294 -277.8628 689.7128 65.8143 864.3267 -2625.0168 -1874.1234 -1210.4440 224.6836 -98.6368 -171.7870 0 -1219.4634653 6.032E-9 1.008E-5 10.0550223,-4.0386168,-6.0164055,7.4756684,-3.3266488,-5.1211532 C01 [X(C22H22N4O2)] -0.9435238 -2.2438539 2.212273 @ 0.000000238 -0.000010354 0.000015435 0.000014007 0.000007847 -0.000026667 -0.000021474 0.000020136 -0.000033818 -0.000007949 0.000007442 -0.000000006 0.000015153 -0.000013062 -0.000002391 -0.000024242 -0.000009687 -0.000021213 0.000014404 -0.000024097 -0.000017520 -0.000028654 -0.000006847 0.000007335 0.000007391 0.000022914 0.000000501 0.000028505 0.000007411 0.000006555 0.000029330 -0.000005930 -0.000005199 -0.000010292 0.000007712 0.000007416 0.000010304 -0.000009488 -0.000002541 -0.000003144 0.000009350 0.000005949 -0.000023514 0.000015295 -0.000005020 -0.000007177 -0.000005905 0.000043521 -0.000004475 -0.000004523 0.000006969 0.000017058 0.000006671 0.000003492 -0.000005672 -0.000002521 0.000004126 -0.000003136 0.000004153 -0.000003075 -0.000012970 -0.000004279 -0.000002423 0.000003031 0.000001422 -0.000001890 0.000005654 0.000001746 -0.000003830 -0.000002839 0.000006292 -0.000003912 0.000007290 0.000000965 -0.000000242 -0.000011733 0.000006986 -0.000014270 0.000004804 -0.000003269 0.000002082 0.000004886 -0.000005925 0.000006928 -0.000004176 -0.000001933 0.000000794 -0.000002425 -0.000003255 0.000008727 -0.000003364 -0.000000786 0.000011180 0.000004008 0.000003466 -0.000002317 -0.000008488 0.000000116 -0.000003206 -0.000003230 0.000000954 -0.000000318 -0.000002643 0.000000024 0.000001634 -0.000003068 -0.000000285 0.000001251 0.000003361 -0.000007188 0.000009798 0.000002418 -0.000012405 -0.000004574 0.000001222 0.000006511 0.000007522 0.000004420 0.000002106 0.000002918 -0.000000910 -0.000002417 0.000001807 0.000003429 0.000000128 0.000003625 0.000000152 -0.000002475 -0.000001947 -0.000003069 -0.000001703 -0.000002793 0.000002853 0.000000218 0.000001190 0.000001355 0.000001249 0.000000279 0.000002239 -0.000002662 -0.000001458 0.000006440 -0.000003216 0.000000471 0.000002214 0.000002419 0.000000593 0.000002477 0.000000676 -0.000001464 352.26099999999974 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000255877 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13228.inp" -scrdir="/scratch/" chk=000255877-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 000255877 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000114 0.000032 0.086018 0.024529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.6962311941 324 760 324 99 99 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 50 50 50 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 0 0 352.26099999999974 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481789 0.000000 2.336869 4.395974 0.000000 6.939190 2.338330 5.313488 0.000000 2.369741 4.371867 2.337480 6.102853 0.000000 7.198188 2.363768 5.591119 2.345749 5.624576 0.000000 4.095164 4.568484 2.490745 4.465897 4.652567 5.730741 0.000000 5.830499 3.530842 4.288240 2.510007 5.854734 4.511737 2.466197 0.000000 4.447428 3.300947 2.901766 3.181014 4.566336 4.605446 1.413494 1.417111 0.000000 2.852707 5.075733 1.465726 5.538771 3.714481 6.349586 1.527682 3.865774 2.555489 0.000000 6.600979 2.836753 5.200712 1.480385 6.280686 3.731067 3.853162 1.528116 2.541564 5.093756 0.000000 5.300337 5.702680 3.748108 5.093617 6.008647 6.616295 1.418515 2.834196 2.439240 2.557999 4.361359 0.000000 6.721815 4.918163 5.117118 3.526149 6.976862 5.608147 2.841433 1.415961 2.444001 4.369082 2.569299 2.451038 0.000000 6.495420 5.846934 4.898946 4.716845 7.039805 6.569436 2.455762 2.451775 2.815952 3.856909 3.863659 1.412084 1.414852 0.000000 1.268615 4.636867 1.398526 6.065654 1.405164 6.111061 3.637621 5.241377 3.847788 2.499612 5.948552 4.946978 6.215122 6.090812 0.000000 6.374736 1.270207 4.897147 1.397005 5.178347 1.406272 4.742614 3.345335 3.471117 5.477430 2.498110 5.671449 4.580734 5.608561 5.418675 0.000000 3.005300 5.187285 3.709414 7.176499 1.421465 6.463120 6.005923 7.112946 5.860314 5.014800 7.392231 7.373073 8.294631 8.404870 2.539528 6.111260 0.000000 7.290055 2.987813 5.864809 3.717918 5.368653 1.423375 6.546916 5.700888 5.532519 6.880698 5.018136 7.567323 6.860155 7.709591 6.158451 2.539488 5.968756 0.000000 4.405060 5.396862 4.731453 7.445875 2.426274 6.293326 6.993460 7.826893 6.690370 6.137829 7.906228 8.363727 9.069446 9.303758 3.773886 6.223054 1.422792 5.508670 0.000000 2.923134 6.194446 4.435568 8.226254 2.502788 7.721720 6.636357 7.903537 6.609026 5.513426 8.249927 7.968590 9.043281 9.068609 3.067918 7.229884 1.421199 7.289403 2.456999 0.000000 8.446091 4.388993 6.907476 4.743729 6.394834 2.428293 7.625852 6.809711 6.705384 7.945413 6.152721 8.548070 7.841864 8.651632 7.259409 3.774299 6.933985 1.422824 6.292412 8.304287 0.000000 6.580873 2.899710 5.557942 4.441439 4.546034 2.506217 6.651226 6.105745 5.679273 6.732870 5.497078 7.845511 7.396351 8.174417 5.528106 3.068692 4.883910 1.422325 4.304513 6.153606 2.456851 0.000000 5.401498 6.529421 6.060560 8.675833 3.728350 7.421179 8.332194 9.137065 8.015242 7.429828 9.137749 9.712085 10.407402 10.662120 4.986400 7.403257 2.457334 6.511950 1.409221 2.835922 7.197909 5.206779 0.000000 4.284266 7.195972 5.830699 9.348342 3.771340 8.655062 8.035605 9.201663 7.946682 6.924498 9.434005 9.375580 10.384481 10.458669 4.474941 8.259889 2.444580 8.061142 2.813025 1.411661 8.994880 6.801255 2.437300 0.000000 8.923226 5.382171 7.577165 6.072465 6.694048 3.731082 8.636185 8.046560 7.793305 8.759050 7.436853 9.636276 9.122990 9.863572 7.748909 4.986944 6.987608 2.458432 6.094804 8.342510 1.409247 2.836372 6.790076 8.846144 0.000000 7.193458 4.260792 6.376112 5.838256 4.966512 3.775460 7.792739 7.462686 6.934161 7.681180 6.906544 9.021255 8.744267 9.449115 6.165172 4.476230 4.970835 2.446479 4.020224 6.218225 2.812855 1.412584 4.637955 6.617371 2.437228 0.000000 5.363932 7.357927 6.534795 9.564743 4.263897 8.539814 8.802434 9.769467 8.582573 7.780398 9.848369 10.176421 11.017730 11.197415 5.280910 8.352390 2.844152 7.739220 2.450100 2.464218 8.523109 6.411837 1.414600 1.413903 8.173531 5.952517 0.000000 8.360496 5.341160 7.346808 6.544411 6.061066 4.267228 8.719314 8.342299 7.902719 8.647549 7.772724 9.859032 9.535689 10.233461 7.264131 5.281420 6.095125 2.845590 5.041452 7.379124 2.449888 2.464641 5.559686 7.724326 1.414621 1.413508 6.938851 0.000000 3.923471 2.470418 2.592210 3.108653 3.748138 4.121247 2.177847 2.170288 1.095914 2.761632 2.719651 3.435623 3.431906 3.911757 3.237948 2.962958 4.958621 4.871554 5.734333 5.747100 6.140571 4.810326 7.028248 7.036816 7.135392 6.034355 7.609818 7.099417 0.000000 3.453942 6.046342 2.131321 6.331655 4.345108 7.086905 2.168175 4.609779 3.428886 1.109013 5.941357 2.668706 4.857734 4.065832 3.164584 6.331448 5.616229 7.589688 6.723243 6.082768 8.537659 7.510198 8.003045 7.474747 9.315998 8.388129 8.341890 9.254474 3.778011 0.000000 2.335173 5.466316 2.061309 6.146067 3.875156 7.044224 2.187636 4.354196 3.065866 1.107280 5.523525 3.115412 4.875824 4.372823 2.501710 6.055470 4.996642 7.549909 6.263000 5.217814 8.702194 7.251051 7.451467 6.601823 9.478908 8.174426 7.608166 9.247727 3.152311 1.776296 0.000000 7.614165 3.798410 6.232443 2.104839 7.382922 4.417170 4.639998 2.179528 3.451618 5.992664 1.105078 4.881927 2.677485 4.086027 7.014016 3.330400 8.486621 5.776374 8.989128 9.319343 6.810676 6.373046 10.202457 10.492336 8.145309 7.784727 10.908794 8.582957 3.776200 6.782648 6.394972 0.000000 6.243483 2.440128 5.198347 2.077947 5.988385 3.940773 4.141553 2.173084 2.767732 5.192151 1.103561 4.861971 3.357692 4.549895 5.701886 2.572344 6.963896 5.067294 7.495611 7.718568 6.333875 5.288623 8.643413 8.835511 7.524421 6.673612 9.266738 7.681308 2.607032 6.161640 5.438005 1.790219 0.000000 5.495447 6.678790 4.086479 6.150913 6.415476 7.556541 2.182334 3.931463 3.435410 2.762277 5.458417 1.097330 3.443759 2.177428 5.260271 6.676502 7.758099 8.432558 8.812824 8.264450 9.360882 8.673838 10.143331 9.673279 10.390213 9.778056 10.540595 10.589341 4.345728 2.445189 3.239266 5.960680 5.941480 0.000000 7.777723 5.461747 6.183572 3.726248 7.966661 5.939742 3.938963 2.182531 3.441191 5.466608 2.785843 3.444393 1.097536 2.181415 7.264755 4.975947 9.262895 7.284086 9.975150 10.035649 8.195373 7.945217 11.300953 11.354017 9.537026 9.323382 11.946735 10.053642 4.340092 5.934010 5.952301 2.442355 3.654133 4.348083 0.000000 7.427399 6.895999 5.860280 5.593510 8.063001 7.485545 3.446697 3.444235 3.911765 4.732351 4.746073 2.175845 2.179467 1.095827 7.074189 6.582310 9.436313 8.660027 10.349681 10.074947 9.530951 9.197823 11.713456 11.473058 10.764652 10.471519 12.238387 11.203735 5.007550 4.760357 5.211808 4.781307 5.483578 2.503589 2.510235 0.000000 3.245661 4.125969 1.020885 4.887560 2.504654 4.915577 2.755350 4.222803 2.975579 2.141954 5.035428 3.927871 5.065441 4.944866 2.110125 4.420912 3.913816 5.149177 4.672061 4.893387 6.082989 4.989200 6.062429 6.229792 6.765136 5.803563 6.739475 6.647844 2.676703 2.607820 2.980130 6.072974 5.171517 4.336220 6.080628 5.900441 0.000000 7.652039 3.238390 5.825710 1.021702 6.750075 2.519887 4.856633 2.928993 3.732716 5.998334 2.149872 5.279125 3.609429 4.762171 6.715514 2.104918 7.875833 3.931013 8.089540 8.991467 4.695665 4.906561 9.346268 10.130448 6.085702 6.245772 10.305595 6.759297 3.848571 6.662917 6.719602 2.436180 2.982726 6.292389 3.646880 5.514575 5.283332 0.000000 3.241551 3.830579 2.454938 5.468999 1.022901 4.754516 4.603269 5.538379 4.361561 3.903928 5.856784 5.937507 6.687415 6.854922 2.080963 4.476633 2.071230 4.441446 2.524553 3.376324 5.413128 3.720834 3.930565 4.515057 5.743972 4.193160 4.751953 5.213156 3.537962 4.526942 4.307766 6.959074 5.668049 6.430419 7.626538 7.884650 2.201941 6.040738 0.000000 8.028761 3.243954 6.262278 2.465367 6.505081 1.022272 6.147746 4.749665 5.063809 6.904673 3.945207 6.855605 5.653576 6.647553 6.923515 2.083951 7.402610 2.073988 7.223557 8.681555 2.529045 3.379886 8.359038 9.636324 3.935037 4.519567 9.509913 4.756381 4.769152 7.561576 7.673578 4.434770 4.368160 7.790815 5.837411 7.466809 5.525943 2.223553 5.608567 0.000000 4.911476 4.962026 4.707591 6.878628 2.633412 5.491518 6.864327 7.514431 6.474309 6.162331 7.518064 8.201925 8.753011 9.054723 4.036184 5.616976 2.186460 4.598670 1.098197 3.451752 5.270997 3.467792 2.175702 3.911212 5.040511 3.112727 3.443489 4.043677 5.542725 6.733565 6.468394 8.586999 7.211123 8.704933 9.611372 10.093822 4.416222 7.434350 2.281644 6.374468 0.000000 2.199758 6.387214 4.158142 8.291334 2.746640 8.087561 6.195219 7.642300 6.312231 5.001544 8.131339 7.464654 8.693451 8.612482 2.770961 7.438381 2.173951 7.831303 3.442156 1.091375 8.922903 6.790448 3.927189 2.189123 9.095344 7.028701 3.458012 8.224190 5.552165 5.547023 4.529217 9.174729 7.600340 7.687583 9.710371 9.580367 4.814781 9.073178 3.746499 9.027093 4.347997 0.000000 9.128228 4.902309 7.402751 4.724693 7.179815 2.636915 7.842124 6.862208 6.934993 8.311738 6.194212 8.612761 7.746845 8.577716 7.922452 4.039442 7.843491 2.187701 7.283344 9.225559 1.098350 3.452835 8.242478 9.985806 2.173860 3.911197 9.564340 3.442226 6.523590 8.844196 9.140921 6.722911 6.538475 9.426802 7.988497 9.373404 6.528684 4.445843 6.180027 2.288327 6.256764 9.784983 0.000000 5.816742 2.179923 5.015500 4.164193 3.980802 2.752892 6.080073 5.566921 5.063125 6.141939 4.977525 7.342594 6.929192 7.709996 4.867867 2.776160 4.327474 2.176713 3.979247 5.492609 3.443341 1.091557 4.927838 6.202310 3.927706 2.188344 5.977775 3.457317 4.097440 7.016292 6.535324 5.906106 4.598801 8.191595 7.526916 8.770082 4.617350 4.826530 3.305064 3.752035 3.365295 6.045092 4.351328 0.000000 6.436104 6.964580 6.895752 9.076840 4.594935 7.583177 9.134385 9.787577 8.740489 8.307137 9.677542 10.508032 11.078587 11.401564 5.923870 7.745273 3.446400 6.516209 2.169425 3.932010 7.026218 5.213756 1.096120 3.435050 6.420555 4.372758 2.182031 5.102628 7.742214 8.871996 8.408272 10.720612 9.206960 10.974138 11.928902 12.455936 6.776310 9.696887 4.610931 8.480546 2.495199 5.023244 8.091162 5.123591 0.000000 4.708842 8.051821 6.537714 10.199944 4.660729 9.638367 8.652119 9.897893 8.631575 7.493498 10.173701 9.953050 11.043724 11.064859 5.148898 9.161755 3.432699 9.095664 3.909147 2.164416 10.063292 7.830994 3.432681 1.096141 9.927592 7.670646 2.177407 8.792369 7.758931 8.014208 7.034144 11.210174 9.527776 10.194840 12.021686 12.055028 7.046519 11.014092 5.486209 10.627127 5.007337 2.509409 11.052486 7.179314 4.344953 0.000000 9.899061 6.417035 8.483216 6.908012 7.647394 4.596446 9.516277 8.920525 8.716954 9.650484 8.319324 10.448988 9.921807 10.642422 8.704401 5.923569 7.927619 3.446612 6.980145 9.286804 2.168837 3.932001 7.606152 9.748415 1.095668 3.434742 9.008896 2.182138 8.118394 10.139631 10.418275 8.970775 8.479898 11.172794 10.289663 11.495358 7.624454 6.800818 6.687709 4.614223 5.911582 10.062352 2.491636 5.023277 7.146055 10.833726 0.000000 6.959810 4.683253 6.499755 6.542212 4.762594 4.663747 8.125626 7.971487 7.318084 7.856516 7.464335 9.429971 9.301693 9.958799 6.051523 5.148833 4.465656 3.433793 3.372915 5.585398 3.909156 2.163941 3.748342 5.801916 3.433689 1.096425 5.027359 2.178745 6.337219 8.587495 8.226019 8.384079 7.100571 10.151589 9.941130 11.011591 6.061384 7.059288 4.166011 5.489421 2.643301 6.477598 5.007500 2.505464 3.418362 6.829180 4.346163 0.000000 6.377340 8.303717 7.626205 10.545682 5.358955 9.448248 9.886125 10.817895 9.649454 8.857981 10.845137 11.260898 12.081105 12.278747 6.360049 9.304719 3.939326 8.578403 3.443620 3.455113 9.298404 7.218058 2.184017 2.184690 8.837053 6.626427 1.095179 7.532625 8.663355 9.409526 8.651902 11.891725 10.226543 11.619389 12.998394 13.321778 7.831327 11.293915 5.826341 10.416844 4.348955 4.363530 10.362159 6.827699 2.520254 2.515402 9.622023 5.627735 0.000000 8.981249 6.353924 8.114316 7.635655 6.640963 5.362029 9.649890 9.390771 8.889779 9.469559 8.847643 10.812417 10.589459 11.246664 7.924757 6.360375 6.484618 3.940520 5.275546 7.698369 3.443014 3.455515 5.549004 7.868877 2.183458 2.184289 6.922845 1.094939 8.060975 10.039025 10.041042 9.668506 8.724886 11.500863 11.130047 12.219274 7.438684 7.851272 5.862381 5.830355 4.338465 8.623945 4.346749 4.362406 4.901099 8.917024 2.520053 2.517537 7.385816 0.000000 C22H22N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:27,28,23,24,25,26,14,12,13,19,20,21,22,9,10,11,7,8,17,18,15,16,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50O1O1NNNNC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3s7;s4s8;s7;s8;s12s13;s1s3s5;s2s4s6;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s10;s11;s11;s12;s13;s14;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1747417 0.1268847 0.0794126 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= 22578 NPrTT= 116094 LenC2= 18451 LenP2D= 55380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.60D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.92959605654 -1218.69921198831 0.230384068233 -1219.28055300123 -0.581341012920 -1219.38241626895 -0.101863267725 -1219.45001302933 -0.067596760375 -1219.46235985633 -0.012346827008 -1219.46328969177 -0.000929835438 -1219.46334442736 -0.000054735583 -1219.46335843664 -0.000014009283 -1219.46345034855 -0.000091911911 -1219.46346251486 -0.000012166314 -1219.46345617621 0.000006338649 -1219.46346386681 -0.000007690599 -1219.46346418298 -0.000000316169 -1219.46346418626 -0.000000003281 -1219.46346418637 -0.000000000106 -1219.46346418639 -0.000000000019 -1219.46346419 17 1.213352940440e+03 -7.645222247402e+03 2.809709611581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 7.58D+02 1.21D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.76D+02 2.36D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 7.64D-01 6.27D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.63D-04 1.05D-03. 105 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 7.48D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 6.87D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.21D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.611 19.239 270.502 15.770 -24.240 167.762 684.265 11.150 502.676 44.814 -72.390 315.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9739.700S 2018-02-12T23:44:38.000+01:00 -18.74129 -18.72503 -14.05118 -14.03743 -14.03245 -14.02219 -10.04083 -10.02450 -9.96408 -9.94661 -9.94597 -9.93699 -9.92053 -9.92041 -9.91648 -9.91505 -9.91373 -9.91249 -9.91089 -9.91054 -9.90717 -9.90366 -9.90232 -9.89930 -9.89849 -9.89465 -9.89149 -9.88653 -0.97144 -0.95481 -0.87662 -0.86027 -0.85164 -0.83844 -0.78440 -0.77435 -0.75835 -0.71386 -0.69585 -0.68302 -0.67936 -0.66842 -0.66479 -0.63590 -0.62393 -0.58317 -0.56999 -0.56531 -0.55082 -0.54534 -0.54042 -0.53291 -0.52329 -0.51451 -0.49740 -0.49194 -0.47675 -0.46318 -0.44869 -0.43950 -0.42804 -0.42166 -0.41662 -0.40586 -0.40293 -0.39549 -0.39461 -0.39248 -0.38618 -0.38180 -0.37705 -0.37400 -0.36937 -0.36816 -0.36324 -0.36172 -0.34795 -0.34307 -0.33709 -0.32509 -0.32329 -0.31950 -0.31161 -0.30944 -0.30937 -0.30278 -0.29285 -0.27818 -0.26199 -0.23838 -0.23249 -0.23182 -0.22326 -0.22026 -0.21621 -0.21379 -0.20357 -0.19803 -0.18068 -0.05056 -0.04493 -0.04410 -0.04258 -0.02805 -0.02689 0.00435 0.02058 0.02183 0.03366 0.07083 0.07621 0.08199 0.08794 0.09327 0.09677 0.09987 0.10376 0.10879 0.11500 0.11835 0.12280 0.12689 0.12990 0.13286 0.14062 0.14401 0.14601 0.15029 0.15786 0.16266 0.16380 0.16964 0.17408 0.17900 0.18199 0.18504 0.19337 0.19693 0.20165 0.20980 0.21746 0.22115 0.22834 0.23391 0.23850 0.24611 0.25217 0.25449 0.26128 0.26559 0.27092 0.27385 0.28122 0.28902 0.29062 0.29239 0.29330 0.29667 0.29913 0.30362 0.31070 0.31566 0.32021 0.32492 0.32636 0.33338 0.33362 0.34233 0.34374 0.34678 0.34943 0.35318 0.35898 0.36214 0.36640 0.36909 0.37298 0.37636 0.38056 0.38409 0.38932 0.39121 0.39189 0.39532 0.39968 0.40440 0.40577 0.40892 0.41239 0.41384 0.41443 0.42472 0.42626 0.42944 0.43516 0.43891 0.44021 0.44820 0.45443 0.45657 0.46986 0.47419 0.47917 0.48324 0.48798 0.49520 0.50524 0.51637 0.52477 0.52954 0.53464 0.54412 0.56161 0.58074 0.58442 0.59251 0.60320 0.60862 0.61359 0.61871 0.62464 0.62573 0.63729 0.64058 0.64681 0.65242 0.65742 0.66734 0.66941 0.67883 0.68234 0.69324 0.70878 0.71643 0.72796 0.76602 0.76877 0.78597 0.79106 0.79792 0.81312 0.81710 0.82068 0.84620 0.85090 0.87184 0.88523 0.89442 0.90200 0.91010 0.91312 0.91859 0.93186 0.94435 0.94522 0.95873 0.97237 0.97474 0.99113 1.00195 1.01086 1.01804 1.02511 1.03822 1.04141 1.05763 1.06700 1.08392 1.09748 1.11708 1.12001 1.12660 1.13006 1.14251 1.15882 1.16041 1.18060 1.20402 1.22630 1.24242 1.26515 1.27077 1.30267 1.33187 1.36184 1.37835 1.38162 1.43082 1.43524 1.45675 1.46088 1.49587 1.51204 1.53556 1.71930 1.74337 22.27662 22.29875 22.33058 22.38882 22.40636 22.53984 22.54524 22.55096 22.55449 22.56092 22.57384 22.61318 22.63171 22.63373 22.64815 22.67072 22.67257 22.69226 22.71268 22.76930 22.78635 22.78989 31.46421 31.48020 31.51064 31.52307 41.55879 41.56538 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295443 -0.305201 -0.432809 -0.397314 -0.495634 -0.493068 0.474629 0.495460 -0.534223 -0.496008 -0.568755 -0.444137 -0.446357 -0.214257 0.292215 0.298601 0.472577 0.467330 -0.437032 -0.345031 -0.450150 -0.364728 -0.207675 -0.216089 -0.196179 -0.209416 -0.264601 -0.270448 0.303145 0.225747 0.275649 0.227278 0.266582 0.237754 0.231782 0.226361 0.291447 0.283397 0.301210 0.290094 0.223686 0.306220 0.216351 0.317134 0.221271 0.222736 0.226848 0.232577 0.224975 0.231502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.295443 -0.305201 -0.141362 -0.113917 -0.194424 -0.202973 0.474629 0.495460 -0.231079 0.005388 -0.074895 -0.206383 -0.214575 0.012104 0.292215 0.298601 0.472577 0.467330 -0.213346 -0.038810 -0.233799 -0.047594 0.013596 0.006647 0.030669 0.023161 -0.039626 -0.038946 0.00000 -1.79936231e+00 2.33570499e+00 -1.45808855e+00 3.94611022e+02 1.92386633e+01 2.70502330e+02 1.57701050e+01 -2.42396916e+01 1.67762314e+02 -2.7814 -0.0005 0.0001 0.0003 3.2726 4.1486 12.0801 15.9235 21.9977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8217 15.9205 21.9439 23.8371 31.5612 50.7142 55.5509 63.7031 74.6621 81.6535 108.8099 125.4195 151.9892 185.5999 210.2139 227.1787 234.1275 243.2463 253.4637 260.9099 289.9301 328.7442 340.6334 342.1939 389.1124 399.8676 407.8456 410.1813 414.3353 443.6180 464.7190 505.8480 512.0629 513.0806 572.7299 584.3239 592.6087 596.1832 604.6577 613.5631 616.9890 640.6823 696.4967 696.7320 697.1028 701.3261 706.9111 709.6666 722.6214 751.9038 764.5276 766.5030 804.1210 831.6477 834.2057 838.4352 845.3290 901.7320 910.2323 911.2675 916.4560 934.9696 938.6259 964.8742 967.0068 971.7200 982.8124 983.7348 985.3973 988.8660 995.4055 1002.9577 1013.1404 1025.5231 1025.9412 1034.5712 1078.6813 1086.4196 1089.4954 1093.6623 1115.4194 1165.2782 1170.5784 1172.2609 1181.5499 1187.6134 1188.9327 1206.6599 1211.9364 1229.1847 1240.5271 1255.2797 1264.4342 1270.1485 1305.1662 1318.0464 1321.3205 1347.8318 1351.8523 1382.5253 1384.0923 1390.4607 1424.0149 1427.8204 1440.0779 1449.0518 1473.5679 1478.3186 1482.2209 1483.5894 1487.5783 1491.1357 1509.0348 1518.8118 1597.3643 1598.5725 1599.3999 1614.0467 1617.3335 1618.5684 1635.2001 1643.4360 2968.2702 3016.0276 3028.1060 3081.8500 3105.6320 3107.9390 3113.0350 3120.9283 3128.1087 3129.6286 3138.5492 3140.9338 3142.0919 3151.2623 3161.7105 3164.7682 3189.7707 3193.2657 3518.7148 3525.4321 3540.4278 3550.8662 5.5849 4.9596 5.6046 4.6761 4.8388 4.7119 5.8508 6.0498 5.2002 5.9609 5.0364 5.2744 4.3072 3.9381 3.3653 4.1784 3.2610 3.8038 4.1567 4.5384 3.4667 3.1394 5.9767 5.5346 1.8116 1.5559 2.8691 2.9771 2.1929 2.6325 3.8664 3.8389 2.8341 2.7033 3.5485 1.3274 2.3263 1.9749 5.5399 6.1319 6.0969 5.0000 2.3195 4.1059 2.0973 8.0739 6.9206 3.5570 2.7440 3.6642 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1.2206 0.5801 0.5818 0.6735 1.8235 1.8880 0.5536 0.5374 0.8506 0.9014 0.8085 0.7069 1.0928 1.4102 1.1261 0.7419 0.7509 3.2552 3.2954 0.7764 3.5603 0.7622 0.7753 1.5436 1.3886 1.3864 1.4816 1.9843 1.2538 1.1232 1.4468 2.1357 1.4571 0.8534 0.8518 0.8991 0.9244 0.9276 1.4496 1.3637 1.1533 1.4601 1.8361 2.1342 2.1239 1.3824 1.5055 1.5009 1.6370 1.4200 5.9449 6.2167 5.3254 2.7178 2.8787 2.7466 1.4962 2.4834 1.5599 2.4603 2.4279 2.8180 2.9299 3.0029 3.1292 8.9543 9.0733 8.6651 8.6960 8.7901 9.1728 6.8503 6.8504 5.5247 5.6870 5.9203 6.1700 6.1868 6.1900 6.2032 6.2643 6.2666 6.2723 6.3465 6.3468 6.3577 6.4279 6.4763 6.4892 6.5631 6.5779 7.8513 7.8817 7.9538 8.0019 2.8297 0.7134 0.3662 0.0124 3.0452 7.3404 0.3820 10.9527 10.5166 1.6851 0.0949 1.2859 1.0339 5.2710 9.0914 1.3051 0.7685 1.1491 0.3479 3.8066 15.7247 1.6725 1.5339 10.2609 17.8378 54.1319 1.1311 0.2299 12.3387 13.7923 19.1597 13.1300 123.1229 3.3103 7.1318 116.6351 7.2802 131.6713 0.8810 3.2552 2.0285 3.8641 63.1713 43.2151 3.3097 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