Gaussian 09 GINC-KIMIK2034 CBGUSER 000210957 EM64L-G09RevD.01 20-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 284.2267999999998 0 1 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1501.inp" -scrdir="/scratch/" chk=000210957.chk nprocshared=4 mem=7GB #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 000210957 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 13 16 4 5 8 6 7 9 6 24 25 7 26 27 28 29 30 31 10 11 12 32 33 13 15 14 34 35 36 37 17 16 18 19 38 21 20 39 22 40 20 41 42 23 43 23 44 45 1.4011 1.4078 1.5021 1.4971 1.4444 1.4994 1.5008 1.5021 1.5409 1.111 1.1134 1.543 1.1132 1.1115 1.1117 1.1116 1.1118 1.1112 1.4819 1.353 1.529 1.1115 1.1135 1.4058 1.4088 1.458 1.0928 1.0951 1.095 1.0994 1.4026 1.4079 1.4082 1.3951 1.0939 1.3995 1.3935 1.0883 1.3962 1.0894 1.4011 1.0883 1.0896 1.3954 1.088 1.4003 1.0887 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 2 2 10 3 3 3 12 12 32 8 8 13 8 8 14 9 9 9 35 35 36 1 1 10 11 11 16 10 10 19 1 1 14 13 13 20 14 14 22 15 15 20 17 17 19 16 16 23 18 18 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 16 5 8 8 7 9 9 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 10 11 11 12 32 33 32 33 33 13 15 15 14 34 34 35 36 37 36 37 37 10 17 17 16 18 18 19 38 38 14 21 21 20 39 39 22 40 40 20 41 41 19 42 42 23 43 43 23 44 44 22 45 45 114.0432 110.1827 113.3752 116.4685 109.4152 111.4921 110.3826 109.1997 109.4441 111.446 109.6516 109.8362 107.2329 108.8181 112.4635 108.7887 109.5589 109.1907 107.9704 109.4732 108.2461 112.9089 108.934 109.8566 107.32 109.4917 112.9767 108.3097 109.6585 108.8404 107.4614 112.6246 123.181 124.0309 110.158 112.9832 107.7504 110.1405 108.9483 106.7043 122.4802 120.4785 117.0404 126.2077 120.6309 113.1477 112.2199 110.9729 110.8279 107.7739 107.109 107.7325 122.6666 114.6199 122.63 122.8693 120.1774 116.8655 121.092 118.9805 119.9271 122.1771 114.7121 122.9993 118.7643 119.4385 121.7972 121.0126 119.2798 119.7076 120.3964 119.8029 119.8007 120.0099 119.9324 120.0542 118.5629 119.7181 121.7159 120.5675 119.701 119.7311 119.985 119.8995 120.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 11 11 2 2 10 10 3 3 3 32 32 32 33 33 33 8 8 15 15 8 8 13 13 8 8 34 34 1 1 10 10 11 11 18 18 11 11 16 16 10 10 38 38 1 1 14 14 13 13 39 39 14 14 40 40 15 15 41 41 16 16 43 43 18 18 44 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 13 13 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 10 17 14 21 6 24 25 6 24 25 7 26 27 7 26 27 10 11 10 11 4 28 29 4 28 29 5 30 31 5 30 31 12 32 33 12 32 33 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 13 15 13 15 14 34 14 34 35 36 37 35 36 37 35 36 37 1 17 1 17 19 38 19 38 16 18 16 18 20 39 20 39 1 21 1 21 22 40 22 40 20 41 20 41 23 43 23 43 19 42 19 42 23 44 23 44 17 42 17 42 22 45 22 45 21 45 21 45 63.7871 -119.4583 -63.1423 120.5918 -59.9114 -179.9496 61.6116 167.5411 47.5029 -70.936 60.0762 -61.4994 178.942 -168.9873 69.4371 -50.1215 -65.27 119.2113 165.3043 -10.2145 -60.2271 -178.8445 62.4941 177.3841 58.7668 -59.8946 60.6387 -61.888 179.191 -176.3117 61.1616 -57.7594 -71.7326 51.917 169.536 166.4367 -69.9137 47.7053 59.5353 177.7248 -64.9837 179.4458 -62.3648 54.9268 -62.9578 55.2317 172.5232 -60.2127 64.2704 -178.4349 63.1175 -172.3994 -55.1047 -178.8262 -54.3431 62.9516 147.36 -32.2905 -37.1657 143.1838 176.5179 -4.9242 1.5104 -179.9318 72.4851 -166.869 -47.2117 -52.8011 67.8448 -172.4979 -169.5195 -48.8736 70.7837 -0.3024 -176.7987 179.3594 2.863 177.4044 -2.3706 -2.2645 177.9604 35.324 -148.1919 -143.3265 33.1576 -178.0169 2.0122 -1.261 178.7681 0.1376 176.0925 -176.4554 -0.5005 -176.3162 3.7145 0.3736 -179.5956 0.1235 -179.8985 179.8964 -0.1256 176.1556 -3.218 -0.0758 -179.4494 -1.0128 179.6657 178.9574 -0.3641 0.3212 -179.883 -179.7097 0.0861 1.5725 -179.1068 -178.4055 0.9152 0.7891 -179.4436 -179.8505 -0.0832 -0.9198 179.3134 179.2844 -0.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14343 LenP2D= 45161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.01D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00402 0.00487 0.00691 0.00723 0.00963 0.01257 0.01560 0.01786 0.01795 0.01886 0.01940 0.01955 0.01977 0.02026 0.02056 0.02074 0.02081 0.02099 0.02108 0.02108 0.02117 0.02119 0.02120 0.02130 0.02131 0.02142 0.02326 0.02488 0.03091 0.04019 0.04055 0.04264 0.04394 0.04671 0.05300 0.05401 0.05429 0.05564 0.05670 0.05984 0.06134 0.07796 0.08674 0.08889 0.08910 0.08966 0.09038 0.09423 0.09664 0.12735 0.12900 0.14621 0.15348 0.15740 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16048 0.16066 0.16375 0.18172 0.19482 0.19888 0.21086 0.21367 0.21991 0.21997 0.22611 0.22695 0.23221 0.23717 0.24391 0.24626 0.24801 0.27089 0.27814 0.28300 0.29239 0.29770 0.30304 0.31302 0.32165 0.32249 0.32274 0.32353 0.32401 0.32420 0.32439 0.32454 0.32551 0.32614 0.32772 0.33488 0.33800 0.34256 0.34341 0.34363 0.34583 0.34869 0.34891 0.34972 0.34993 0.35022 0.35031 0.35064 0.35933 0.36713 0.38327 0.39107 0.40992 0.41262 0.41409 0.42999 0.43680 0.44332 0.44988 0.45138 0.45622 0.45867 0.46065 0.46303 0.49177 0.53389 RFO step: Lambda=-2.49234086D-07. 1 2 0.00135148 0.00000081 0.00000051 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.69487 2.70462 2.81506 2.78950 2.69016 2.80233 2.80152 2.80806 2.90209 2.08176 2.10364 2.90892 2.10721 2.08776 2.08602 2.12034 2.11874 2.09067 2.82270 2.61434 2.90899 2.12007 2.09243 2.68512 2.69259 2.77011 2.07117 2.08741 2.08867 2.08658 2.66419 2.69268 2.69619 2.66271 2.06976 2.65876 2.66690 2.06775 2.66326 2.07289 2.67345 2.06969 2.06995 2.67078 2.06811 2.67420 2.06995 2.06962 2.02708 1.94802 2.05773 2.08569 1.91545 1.98104 1.94850 1.93553 1.90862 1.91377 1.92026 1.89960 1.88535 1.92269 1.94577 1.90020 1.90265 1.90093 1.89085 1.92737 1.90694 1.94374 1.89582 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-0.00022 0.00035 0.00050 0.00004 0.00018 -0.00011 -0.00029 0.00019 0.00001 0.00014 0.00011 0.00023 0.00019 0.00011 0.00001 0.00013 0.00004 0.00013 0.00017 -0.00002 0.00002 -0.00005 0.00005 0.00014 0.00023 -0.00005 0.00000 -0.00002 0.00003 -0.00012 -0.00017 -0.00016 -0.00021 2.69485 2.70472 2.81454 2.78938 2.68992 2.80220 2.80153 2.80821 2.90206 2.08169 2.10373 2.90894 2.10721 2.08766 2.08587 2.12039 2.11873 2.09055 2.82287 2.61440 2.90904 2.12008 2.09232 2.68511 2.69255 2.77026 2.07112 2.08750 2.08872 2.08664 2.66424 2.69268 2.69620 2.66279 2.06977 2.65878 2.66690 2.06780 2.66329 2.07293 2.67355 2.06973 2.06999 2.67080 2.06816 2.67431 2.07000 2.06966 2.02696 1.94806 2.05769 2.08583 1.91514 1.98085 1.94870 1.93558 1.90855 1.91402 1.92018 1.89950 1.88528 1.92276 1.94569 1.90000 1.90273 1.90091 1.89100 1.92730 1.90687 1.94357 1.89568 1.90465 1.88468 1.94251 1.94745 1.89692 1.89390 1.89906 1.88253 2.00143 2.11798 2.15661 1.97879 1.94216 1.86631 1.91160 1.89840 1.86189 2.15162 2.09097 2.04041 2.23879 2.05277 1.99116 1.96139 1.92021 1.92353 1.87294 1.89037 1.89346 2.12817 2.02685 2.12663 2.15495 2.09220 2.03271 2.12637 2.05285 2.10390 2.11040 2.03330 2.13495 2.09510 2.06443 2.12363 2.12848 2.06485 2.08985 2.09287 2.09178 2.09853 2.08432 2.09414 2.10469 2.09114 2.06985 2.12189 2.09405 2.09235 2.09677 2.08495 2.09436 2.10382 1.13276 -2.06717 -1.09816 2.14329 -0.97070 -3.09127 1.12766 2.79879 0.67822 -1.38603 0.96156 -1.15325 3.04489 -2.81925 1.34913 -0.73592 -1.01395 2.25161 2.80604 -0.21159 -1.01484 -3.09876 1.10408 3.07474 0.99082 -1.08952 1.02199 -1.09644 3.11307 -3.04934 1.11542 -0.95826 -1.15601 1.00810 3.03507 2.95157 -1.16751 0.85946 0.99162 3.08230 -1.15022 3.10535 -1.08716 0.96351 -1.11535 0.97532 3.02599 -0.99374 1.15564 -3.08356 1.14653 -2.98726 -0.94328 -3.07652 -0.92713 1.11685 2.66572 -0.49724 -0.60294 2.51729 3.05799 -0.04854 0.05164 -3.05488 1.18567 -3.01172 -0.92452 -0.99500 1.09079 -3.10518 -3.02378 -0.93799 1.14921 -0.04729 -3.12723 3.11509 0.03515 3.13113 -0.02193 -0.03049 3.09963 0.54691 -2.68535 -2.62872 0.42220 -3.09521 0.03879 -0.01189 3.12211 0.03229 3.06811 -3.02149 0.01433 -3.07129 0.07128 -0.01417 3.12840 0.00260 3.14134 -3.12720 0.01154 3.03304 -0.08275 -0.00718 -3.12297 -0.01743 3.13276 3.13202 -0.00098 0.00693 -3.14046 -3.13566 0.00013 0.02194 -3.12830 -3.11679 0.01615 -0.00084 -3.13083 3.11416 -0.01583 0.00094 3.13087 -3.13484 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000022 0.005213 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590914e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 13 16 4 5 8 6 7 9 6 24 25 7 26 27 28 29 30 31 10 11 12 32 33 13 15 14 34 35 36 37 17 16 18 19 38 21 20 39 22 40 20 41 42 23 43 23 44 45 1.4261 1.4312 1.4897 1.4761 1.4236 1.4829 1.4825 1.486 1.5357 1.1016 1.1132 1.5393 1.1151 1.1048 1.1039 1.122 1.1212 1.1063 1.4937 1.3834 1.5394 1.1219 1.1073 1.4209 1.4249 1.4659 1.096 1.1046 1.1053 1.1042 1.4098 1.4249 1.4268 1.409 1.0953 1.407 1.4113 1.0942 1.4093 1.0969 1.4147 1.0952 1.0954 1.4133 1.0944 1.4151 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 2 2 10 3 3 3 12 12 32 8 8 13 8 8 14 9 9 9 35 35 36 1 1 10 11 11 16 10 10 19 1 1 14 13 13 20 14 14 22 15 15 20 17 17 19 16 16 23 18 18 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 16 5 8 8 7 9 9 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 10 11 11 12 32 33 32 33 33 13 15 15 14 34 34 35 36 37 36 37 37 10 17 17 16 18 18 19 38 38 14 21 21 20 39 39 22 40 40 20 41 41 19 42 42 23 43 43 23 44 44 22 45 45 116.143 111.6136 117.8995 119.5013 109.7472 113.5055 111.6409 110.8978 109.356 109.6507 110.023 108.8389 108.0223 110.1619 111.4843 108.8732 109.0141 108.9152 108.3377 110.4304 109.2596 111.3679 108.6225 109.1127 107.9741 111.285 111.5831 108.6941 108.5181 108.8122 107.8528 114.6842 121.327 123.5698 113.3696 111.2797 106.9426 109.5172 108.7747 106.679 123.2836 119.8055 116.9001 128.2812 117.6027 114.0884 112.3831 110.0084 110.2154 107.3148 108.3121 108.4844 121.9387 116.1226 121.8507 123.4754 119.8717 116.4639 121.8352 117.6138 120.5478 120.924 116.4935 122.3232 120.0397 118.2892 121.6696 121.9542 118.3087 119.7371 119.9142 119.8476 120.238 119.422 119.9817 120.5945 119.8145 118.598 121.5704 119.9803 119.8829 120.1359 119.4585 119.9954 120.5427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 11 11 2 2 10 10 3 3 3 32 32 32 33 33 33 8 8 15 15 8 8 13 13 8 8 34 34 1 1 10 10 11 11 18 18 11 11 16 16 10 10 38 38 1 1 14 14 13 13 39 39 14 14 40 40 15 15 41 41 16 16 43 43 18 18 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 13 13 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 10 17 14 21 6 24 25 6 24 25 7 26 27 7 26 27 10 11 10 11 4 28 29 4 28 29 5 30 31 5 30 31 12 32 33 12 32 33 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 13 15 13 15 14 34 14 34 35 36 37 35 36 37 35 36 37 1 17 1 17 19 38 19 38 16 18 16 18 20 39 20 39 1 21 1 21 22 40 22 40 20 41 20 41 23 43 23 43 19 42 19 42 23 44 23 44 17 42 17 42 22 45 22 45 21 45 21 64.8917 -118.4625 -62.9077 122.8093 -55.6145 -177.121 64.6081 160.3753 38.8688 -79.4021 55.1201 -66.0447 174.4916 -161.5142 77.321 -42.1427 -58.1619 129.0135 160.7195 -12.1051 -58.1296 -177.544 63.2656 176.1791 56.7647 -62.4257 58.5594 -62.8178 178.3724 -174.691 63.9319 -54.8779 -66.1649 57.8129 173.9572 169.1586 -66.8636 49.2806 56.7842 176.5833 -65.9388 177.8982 -62.3027 55.1752 -63.9203 55.8789 173.3567 -56.9608 66.1886 -176.7038 65.6683 -171.1822 -54.0746 -176.3068 -53.1573 63.9503 152.8265 -28.4115 -34.5307 144.2312 175.1591 -2.8018 2.9878 -174.9731 67.9527 -172.5417 -52.961 -56.9804 62.5252 -177.8941 -173.2191 -53.7135 65.8672 -2.7292 -179.1835 178.4754 2.0211 179.4025 -1.2377 -1.758 177.6018 31.2815 -153.8947 -150.6979 24.1259 -177.3291 2.237 -0.6801 178.886 1.8762 175.8201 -173.1103 0.8336 -175.992 4.0559 -0.8141 179.2338 0.155 180.0019 -179.1863 0.6606 173.7719 -4.7477 -0.4242 -178.9438 -1.0052 179.4931 179.4437 -0.058 0.3896 -179.9448 -179.659 0.0066 1.2598 -179.2416 -178.5865 0.9121 -0.0454 -179.3831 178.429 -0.9086 0.0612 179.3952 -179.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263744 0.000000 6.894382 2.898601 0.000000 4.584211 1.502090 2.482510 0.000000 5.341089 1.497084 2.485703 2.459521 0.000000 6.094498 2.480498 1.499392 1.540871 2.901569 0.000000 6.678909 2.472306 1.500836 2.895133 1.542985 2.448828 0.000000 2.958665 1.444365 4.301196 2.462522 2.500995 3.782736 3.804478 0.000000 8.343954 4.300178 1.502116 3.832959 3.825165 2.480900 2.465611 5.733569 0.000000 2.462802 2.434975 5.177728 3.001398 3.795405 4.278148 4.861568 1.481923 6.511125 0.000000 2.949104 2.460837 5.062075 3.527045 2.868044 4.840040 4.383716 1.352972 6.523827 2.504154 0.000000 8.947724 5.262550 2.485356 4.407338 4.952283 3.065786 3.804819 6.630716 1.528961 7.318418 7.444359 0.000000 1.401067 3.693835 6.376370 4.025635 4.998361 5.411041 6.163084 2.531754 7.741989 1.405783 3.083579 8.413989 0.000000 2.464769 3.835743 6.510528 4.807047 4.310840 6.202646 5.827127 2.507387 7.977203 3.044202 1.458038 8.868059 3.020527 0.000000 3.712035 2.844116 5.209944 3.282514 4.237948 4.152535 4.933080 2.509707 6.336759 1.408790 3.692573 7.189134 2.400337 4.317358 0.000000 1.407791 4.525993 7.263674 5.210405 5.316689 6.702872 6.784462 3.100355 8.742505 3.029986 2.517191 9.499994 2.356286 1.407904 4.323428 0.000000 2.359587 4.833545 7.373443 4.988053 6.229490 6.235212 7.259025 3.828313 8.644199 2.463723 4.467369 9.243638 1.402609 4.276430 2.804174 3.382227 0.000000 3.713819 4.892948 7.420574 6.006615 5.045312 7.314249 6.550566 3.704698 8.847588 4.340474 2.484614 9.827053 4.331976 1.408246 5.504547 2.399434 5.485783 0.000000 4.167318 4.199225 6.374689 4.394944 5.618877 5.163598 6.228068 3.795552 7.394556 2.441482 4.894307 8.131156 2.769344 5.263683 1.395080 4.953336 2.420343 6.442869 0.000000 3.644606 5.025714 7.359964 5.129030 6.479897 6.115025 7.275783 4.312724 8.476923 2.831552 5.211125 9.101722 2.406275 5.253684 2.426425 4.579400 1.393483 6.443392 1.401144 0.000000 2.363889 5.917723 8.656504 6.595326 6.660362 8.095070 8.147185 4.485288 10.138041 4.290687 3.809955 10.885854 3.388496 2.467228 5.479839 1.399544 4.030852 2.807752 5.897806 5.289899 0.000000 4.168413 6.192931 8.780293 7.235637 6.431810 8.602981 7.941296 4.911340 10.221005 5.292262 3.770041 11.167102 4.967415 2.440989 6.448508 2.764462 5.910069 1.396159 7.193911 6.968726 2.420936 0.000000 3.649032 6.628271 9.330350 7.490313 7.130351 8.948483 8.650208 5.230659 10.805142 5.278377 4.290175 11.648728 4.593531 2.833850 6.445345 2.402766 5.300712 2.428683 6.964804 6.474078 1.395387 1.400280 0.000000 4.161271 2.145169 3.446780 1.111031 3.423602 2.181773 3.895895 2.637549 4.652185 2.588099 3.847130 5.089885 3.430448 4.917479 2.725079 5.032285 4.170491 6.234822 3.597779 4.226271 6.363597 7.349244 7.408058 0.000000 4.577577 2.172329 2.756516 1.113437 2.747328 2.185952 3.326177 2.845305 4.134072 3.566873 3.588328 4.470254 4.343645 4.811091 4.153052 5.191963 5.390443 5.981950 5.228702 5.759178 6.538274 7.176829 7.416783 1.790840 0.000000 5.382937 2.180392 2.756663 2.760218 1.113221 3.334283 2.184066 2.895012 4.120343 4.298938 2.925589 5.026344 5.310304 4.305699 4.986665 5.318487 6.618144 4.979425 6.347292 7.052444 6.621376 6.338070 7.049360 3.775107 2.579313 0.000000 5.510527 2.132750 3.446366 3.419693 1.111515 3.896226 2.178024 2.697884 4.634769 4.000671 2.744258 5.890989 5.191815 4.048904 4.446976 5.226267 6.439542 4.531855 5.834996 6.702500 6.485467 5.921971 6.771587 4.258093 3.762908 1.799511 0.000000 6.580321 3.440568 2.127843 2.172944 3.893157 1.111659 3.407614 4.612823 2.699485 4.971655 5.665333 2.682590 5.943426 6.974083 4.844015 7.339433 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10.458356 4.999333 0.000000 4.645241 4.879915 7.185147 6.196618 4.698558 7.303717 6.097335 4.010769 8.501000 4.942032 2.695547 9.677192 5.182922 2.173306 6.051841 3.419029 6.417089 1.096924 7.139197 7.306754 3.911367 2.173272 3.438519 6.598896 6.261905 4.680898 3.964872 8.229063 7.571348 6.340508 6.310456 8.830499 8.518379 2.448498 9.967524 10.588718 9.568702 6.231807 6.840830 0.000000 5.330851 4.883624 6.526925 4.894315 6.178062 5.290234 6.480669 4.697763 7.341727 3.462446 5.875589 8.020895 3.907212 6.379816 2.172799 6.142607 3.435853 7.583061 1.095231 2.182103 7.124130 8.407335 8.207169 4.108406 5.849332 7.030274 6.409520 5.708096 4.570987 5.964908 7.549838 6.924240 8.221039 6.741983 7.439004 8.837679 8.566353 2.510847 4.359385 8.029933 0.000000 4.581778 6.160828 8.313886 6.185715 7.581861 7.025011 8.266205 5.454703 9.345082 3.961493 6.346641 9.924268 3.435785 6.348503 3.440755 5.570009 2.176350 7.556719 2.186026 1.095372 6.173624 8.024254 7.409282 5.235530 6.871452 8.230492 7.770409 7.346408 6.583919 7.951070 9.332878 9.112493 10.221246 7.396647 9.307217 10.845156 10.282891 4.353169 2.533186 8.297184 2.523824 0.000000 2.590752 6.644125 9.482619 7.331226 7.522201 8.802915 8.960443 5.234157 10.933785 4.816155 4.700646 11.741654 3.656289 3.455051 5.955885 2.156683 3.997598 3.908204 6.181311 5.336304 1.094398 3.446591 2.194253 6.962239 7.395230 7.599819 7.329792 9.392858 8.967475 9.121138 9.663931 11.179370 11.409722 5.535586 11.568607 12.810838 11.646977 6.868612 3.524935 5.005034 7.221377 5.900137 0.000000 5.328963 7.071223 9.583978 8.299774 7.119087 9.547827 8.552813 5.939394 10.940387 6.459759 4.675898 12.072822 6.181342 3.465838 7.625448 3.904156 7.136891 2.173559 8.423261 8.215114 3.437950 1.095372 2.181487 8.498374 8.328901 7.074393 6.425923 10.420572 9.777244 8.745597 8.807663 11.247858 11.003001 4.747305 12.290355 13.018474 11.937056 8.053879 7.206414 2.499184 9.371335 9.040093 4.360066 0.000000 4.588323 7.778176 10.559897 8.771629 8.265219 10.183297 9.755511 6.416916 11.997036 6.427707 5.429966 12.981391 5.620272 3.966810 7.602970 3.432643 6.198550 3.441427 8.047747 7.426473 2.178204 2.185691 1.095197 8.662068 8.803456 8.267964 7.787074 10.924415 10.372780 9.921424 10.240033 12.272296 12.267769 5.924891 12.997269 14.007034 12.852787 8.326273 5.897034 4.347056 9.048631 8.049691 2.533903 2.521628 0.000000 0.4560227 0.1464907 0.1173915 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= 262 262 262 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14279 LenP2D= 44844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.30D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.375904201356 -958.476421622226 -0.100517420870 -958.650197097782 -0.173775475556 -958.161268915323 0.488928182459 -958.664271421526 -0.503002506203 -958.719348193755 -0.055076772229 -958.719543615540 -0.000195421785 -958.719556058153 -0.000012442613 -958.719562794519 -0.000006736366 -958.719824074421 -0.000261279901 -958.719824275909 -0.000000201489 -958.719824525175 -0.000000249266 -958.719824734255 -0.000000209080 -958.719824759053 -0.000000024798 -958.719824759565 -0.000000000512 -958.719824759718 -0.000000000154 -958.719824759748 -0.000000000030 -958.719824760 17 9.544081207426e+02 -5.955339718456e+03 2.179383137791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39036722e-01 3.96776767e-02 -5.89604077e-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 8 7 7 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 -0.004866074 -0.004485790 0.012296308 0.006813435 -0.013592301 0.009277231 -0.003599357 0.005727961 -0.016787435 -0.004343776 0.009206002 -0.005422461 -0.000172197 0.006896615 -0.008623116 -0.000404487 -0.007086174 0.012787219 0.001488653 -0.006317365 0.011058097 -0.024167331 0.014731814 -0.002003930 0.005342719 -0.009833008 0.007098635 0.000898520 -0.006302523 -0.000428825 0.008386727 -0.016900285 0.003243818 -0.002667719 -0.000585811 0.002680840 0.002637442 0.010675889 0.004287984 -0.004054104 0.001752353 -0.001982160 -0.008967263 -0.000918230 -0.006022127 0.010244196 0.002147416 0.004421747 0.001250882 -0.001656143 0.000544699 0.000342372 -0.005605483 -0.001787112 -0.004801587 0.006662003 -0.005538390 0.002346583 0.013041205 -0.001228770 -0.000481193 0.000817087 0.000375057 0.004966303 -0.009185252 -0.005063269 0.012470877 -0.000758278 0.000059456 -0.001171169 -0.004437946 -0.002562698 -0.000047031 -0.002053711 -0.002246973 -0.000812397 0.001229263 0.001494492 -0.001011377 0.002507286 0.002879406 0.002866618 -0.001772793 -0.002754247 0.000303793 0.000389952 -0.004996740 0.000291358 0.003860217 -0.001647394 0.000558468 0.002429414 0.001361349 0.001358673 0.003231514 -0.003385868 0.002819065 0.002927852 0.001618299 -0.004193822 -0.000583157 -0.002998243 -0.000438862 0.006388565 0.001231880 -0.006960058 0.000155649 -0.001550884 0.002106558 -0.003456276 0.000571931 -0.000304911 -0.002164306 0.001004878 0.002689231 -0.000374875 0.002580037 -0.003002380 -0.003065830 -0.002062197 -0.002493771 0.003101688 -0.002763389 0.001119484 0.004155173 0.000007241 0.000344452 0.003052087 0.002547388 0.002507630 -0.003606526 -0.001885846 0.004806826 -0.000344939 0.000314080 0.024167331 0.005673010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.729146876074 -958.729189303886 -0.000042427812 -958.729398752913 -0.000209449026 -958.729397790302 0.000000962611 -958.729399419688 -0.000001629386 -958.729399487547 -0.000000067859 -958.729399573198 -0.000000085650 -958.729399578520 -0.000000005322 -958.729399578686 -0.000000000166 -958.729399578719 -0.000000000034 -958.729399578724 -0.000000000005 -958.729399579 11 9.537970671971e+02 -5.924494684826e+03 2.164241452220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.783742 -14.013364 -13.991632 -9.963632 -9.956194 -9.943670 -9.928086 -9.925400 -9.923315 -9.921957 -9.920978 -9.920930 -9.915252 -9.910795 -9.907179 -9.906707 -9.906665 -9.902556 -9.901556 -9.900913 -9.900318 -9.894312 -9.885982 -0.966426 -0.872849 -0.834462 -0.782605 -0.771663 -0.723920 -0.700391 -0.689584 -0.686891 -0.682228 -0.661042 -0.642913 -0.615973 -0.585988 -0.578611 -0.553781 -0.548227 -0.541165 -0.523247 -0.520490 -0.492314 -0.472969 -0.458458 -0.445394 -0.430522 -0.422792 -0.421667 -0.416241 -0.412183 -0.411179 -0.398077 -0.392771 -0.391959 -0.382239 -0.377169 -0.374010 -0.363437 -0.354710 -0.350376 -0.338240 -0.331749 -0.325981 -0.325529 -0.317217 -0.314119 -0.312524 -0.310103 -0.305167 -0.298671 -0.295560 -0.290183 -0.275023 -0.247351 -0.233411 -0.223697 -0.214554 -0.197230 -0.169301 -0.161377 -0.068680 -0.038572 -0.030886 -0.024371 0.025834 0.068007 0.073455 0.080307 0.087019 0.092153 0.095444 0.099193 0.110074 0.114328 0.117337 0.126495 0.127844 0.131317 0.132228 0.138151 0.139186 0.142290 0.143268 0.147891 0.152367 0.156074 0.157655 0.167625 0.173468 0.177446 0.181496 0.189635 0.193850 0.197547 0.199103 0.201875 0.203353 0.208326 0.212985 0.218076 0.224268 0.229661 0.235152 0.238913 0.247743 0.250922 0.257978 0.266106 0.274629 0.279359 0.280362 0.287020 0.290049 0.297498 0.307690 0.312867 0.314686 0.326415 0.328701 0.334906 0.340190 0.342391 0.347059 0.349662 0.355881 0.358126 0.361211 0.362875 0.366245 0.373125 0.377804 0.381850 0.385290 0.389483 0.397608 0.401020 0.403878 0.404838 0.414193 0.420174 0.426820 0.430721 0.435914 0.440121 0.445794 0.452435 0.463041 0.465837 0.474384 0.488213 0.490739 0.500486 0.508054 0.525891 0.534821 0.547093 0.560818 0.566407 0.573473 0.579805 0.596885 0.604964 0.611127 0.621563 0.625381 0.629890 0.640363 0.646459 0.657279 0.677982 0.696320 0.703246 0.722087 0.726558 0.742310 0.768645 0.777098 0.807386 0.820336 0.840380 0.881571 0.881994 0.887192 0.898892 0.920212 0.924479 0.931758 0.935229 0.942473 0.945533 0.957920 0.967628 0.976503 0.987660 1.006209 1.015346 1.032965 1.045479 1.053913 1.059600 1.064144 1.080533 1.091106 1.100894 1.123644 1.132792 1.142066 1.146074 1.163748 1.169351 1.178966 1.183343 1.206204 1.209019 1.225220 1.231356 1.257029 1.286925 1.301257 1.315033 1.329514 1.332951 1.430590 1.460939 1.505345 1.532124 1.553286 1.586535 1.753847 22.273295 22.423143 22.501461 22.514152 22.560587 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0.15083 1.17438 0.81392 0.75871 0.34594 0.83683 0.92271 0.80570 -0.13446 -0.11514 0.20569 1.17436 0.81424 0.73428 0.60441 0.78824 0.93956 0.89330 0.03347 0.18088 0.12797 1.17432 0.81379 0.74956 0.47676 0.87846 0.90198 0.83442 -0.02612 -0.08053 0.09043 1.17426 0.81396 0.73539 0.60993 0.89609 0.92662 0.82359 -0.00394 0.17131 0.31922 1.17424 0.81435 0.72521 0.68723 0.89788 0.92018 0.89094 0.19176 0.22817 0.17395 1.17446 0.81376 0.76771 0.38013 0.84504 0.88087 0.79856 0.09440 -0.02256 0.14422 1.17434 0.81382 0.75325 0.43996 0.91347 0.87744 0.82006 -0.16209 -0.10420 0.09830 1.17438 0.81396 0.75204 0.56047 0.89309 0.91285 0.80540 0.22425 0.01885 0.20697 1.17446 0.81379 0.76780 0.37726 0.91840 0.79310 0.81212 -0.04247 0.10745 0.14041 1.17437 0.81403 0.75147 0.55680 0.89969 0.90288 0.82022 0.17201 0.05743 0.20897 1.17439 0.81401 0.75116 0.55854 0.92481 0.88545 0.79983 0.08436 0.18116 0.23486 1.17439 0.81415 0.75173 0.53527 0.87966 0.91929 0.81411 0.09473 0.07422 0.20778 1.17442 0.81414 0.75579 0.53562 0.87121 0.93338 0.79713 0.04560 0.13779 0.15676 1.17437 0.81404 0.75128 0.54962 0.90802 0.89863 0.81589 0.08364 0.13591 0.22929 1.17440 0.81415 0.75178 0.53671 0.91714 0.89222 0.80117 0.02714 0.13773 0.21008 1.17441 0.81416 0.75414 0.53304 0.93735 0.87170 0.79525 0.13782 0.02971 0.18121 0.51420 0.24298 0.51113 0.26028 0.51020 0.28141 0.51376 0.26254 0.51625 0.27299 0.50890 0.31268 0.50921 0.30634 0.51511 0.27444 0.51127 0.31321 0.51647 0.27780 0.51775 0.24245 0.51284 0.27142 0.50949 0.27578 0.50833 0.26162 0.51323 0.21911 0.51146 0.23696 0.51649 0.25314 0.51605 0.25507 0.51549 0.25336 0.51190 0.23906 0.51632 0.25803 0.51575 0.25555 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 O N N 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 -0.320188 -0.203680 -0.072097 -0.411385 -0.415765 -0.356800 -0.382789 0.385721 -0.290714 0.186937 -0.466412 -0.703901 0.123421 0.375649 -0.362261 0.137697 -0.357860 -0.408575 -0.265328 -0.221845 -0.360687 -0.262514 -0.228781 0.242818 0.228590 0.208390 0.223690 0.210757 0.178423 0.184448 0.210444 0.175515 0.205725 0.239796 0.215745 0.214732 0.230052 0.267659 0.251582 0.230363 0.228886 0.231148 0.249040 0.225653 0.228699 0.00000 -1.01081711e+00 3.32002409e-02 -6.29176041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5692 0.0844 -1.5992 3.0275 -120.6025 -123.3682 -141.8501 0.1472 2.0815 4.0010 8.0044 5.2387 -13.2431 0.1472 2.0815 4.0010 57.2684 11.9440 7.6266 32.3635 -7.6463 -6.7911 -0.8685 -5.8236 -19.2486 7.1374 -8393.6001 -2566.5446 -533.9357 -132.1316 81.4142 -66.5115 -52.1016 -5.3482 -65.3719 -1908.4957 -1677.9748 -565.7011 80.6648 4.5580 -45.2276 0 -958.7293996 4.078E-9 3.119E-5 5.951077,3.8948726,-9.8459497,0.1094747,1.5475659,2.9746086 C01 [X(C20H22N2O1)] -1.0108171 0.0332002 -0.629176 @ -0.000048615 0.000007885 0.000033658 0.000019548 0.000063954 0.000099513 0.000002610 -0.000019141 -0.000028957 0.000078798 -0.000044667 -0.000098834 -0.000001208 -0.000009447 -0.000051220 -0.000015509 0.000006396 0.000025910 0.000032497 -0.000022644 0.000026941 -0.000136733 -0.000057590 -0.000077049 -0.000041923 0.000009408 0.000021105 0.000002419 0.000082112 -0.000001792 -0.000025576 -0.000056158 0.000030816 -0.000025939 -0.000031598 -0.000014414 0.000033235 0.000002207 0.000033325 0.000056438 0.000010016 -0.000013854 -0.000022400 -0.000061688 0.000021828 0.000046195 -0.000004103 -0.000010485 -0.000036622 0.000010266 -0.000032139 -0.000002296 0.000004905 0.000013526 -0.000028520 0.000023375 -0.000008804 0.000039203 -0.000000013 0.000004717 -0.000002678 -0.000025299 -0.000006953 -0.000006238 -0.000026543 -0.000000922 0.000010855 0.000038026 0.000017205 -0.000009085 -0.000022123 -0.000019647 -0.000012545 -0.000006954 0.000028445 0.000000433 0.000005654 0.000017735 -0.000013022 0.000040389 0.000018371 0.000036325 -0.000038420 -0.000028722 -0.000018949 -0.000010087 -0.000048036 0.000011381 0.000012389 -0.000004575 0.000017993 0.000038102 0.000031693 0.000011802 -0.000001655 -0.000022307 0.000021602 0.000029728 0.000016586 0.000030401 0.000015549 0.000022449 0.000001485 0.000027759 -0.000002675 -0.000025128 0.000011251 -0.000003433 0.000013192 -0.000019898 0.000004194 -0.000001678 -0.000006432 -0.000008989 0.000011811 -0.000006738 0.000018079 -0.000012653 -0.000004752 -0.000005321 -0.000001894 0.000010426 -0.000017025 -0.000008427 0.000015305 -0.000005123 -0.000004294 0.000021720 0.000019398 0.000010690 -0.000006679 -0.000003461 0.000013021 -0.000004193 0.000009243 284.2267999999998 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210957 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2920.inp" -scrdir="/scratch/" chk=000210957-Freq.chk nprocshared=4 mem=7GB #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 000210957 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000042 0.042259 0.012186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.481375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.7267747089 274 640 274 82 82 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 45 45 45 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 0 284.2267999999998 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.317334 0.000000 7.078546 2.903433 0.000000 4.804359 1.489664 2.479402 0.000000 5.411012 1.476138 2.494827 2.453166 0.000000 6.283318 2.491906 1.482931 1.535720 2.894877 0.000000 6.751456 2.472837 1.482499 2.871826 1.539334 2.425381 0.000000 2.995847 1.423572 4.317631 2.496046 2.505030 3.788253 3.788267 0.000000 8.515443 4.313545 1.485961 3.829099 3.822927 2.482922 2.455752 5.737020 0.000000 2.489274 2.456373 5.176558 3.036764 3.805398 4.272397 4.838829 1.493709 6.499301 0.000000 2.969236 2.447120 5.134020 3.626791 2.883352 4.901575 4.381869 1.383449 6.568738 2.535826 0.000000 9.237117 5.307088 2.528324 4.441782 5.007375 3.085198 3.835062 6.692886 1.539370 7.346799 7.587710 0.000000 1.426063 3.747411 6.475431 4.176029 5.046588 5.516925 6.192334 2.565076 7.827641 1.420902 3.117035 8.575409 0.000000 2.484920 3.844843 6.596469 4.946521 4.326073 6.290547 5.818448 2.564268 8.030238 3.119581 1.465878 9.039562 3.082529 0.000000 3.755767 2.865076 5.084779 3.197332 4.220495 4.008936 4.851057 2.525310 6.201411 1.424860 3.738013 7.040672 2.425114 4.416887 0.000000 1.431225 4.576644 7.418001 5.417492 5.374102 6.862202 6.826806 3.170343 8.870397 3.110750 2.546244 9.755669 2.425008 1.424906 4.426124 0.000000 2.406593 4.891788 7.452113 5.128096 6.269219 6.327670 7.271421 3.858963 8.710395 2.474028 4.502574 9.377014 1.409828 4.345606 2.810824 3.460024 0.000000 3.751194 4.903846 7.472714 6.129572 5.041890 7.379362 6.512822 3.784919 8.857911 4.461331 2.503558 9.960348 4.432757 1.426764 5.666917 2.424452 5.602682 0.000000 4.235680 4.250171 6.275124 4.365478 5.621361 5.060604 6.162181 3.832390 7.275836 2.476622 4.954529 7.990789 2.812094 5.379284 1.409044 5.074983 2.440219 6.625913 0.000000 3.713175 5.098139 7.368106 5.207718 6.515092 6.134477 7.263328 4.359439 8.469259 2.866200 5.270435 9.114583 2.443624 5.357611 2.444401 4.689285 1.411262 6.607265 1.414727 0.000000 2.413401 5.973860 8.814002 6.817317 6.710305 8.267265 8.179559 4.565578 10.266613 4.400821 3.837063 11.157866 3.491763 2.480679 5.624854 1.406955 4.165193 2.814456 6.074362 5.458513 0.000000 4.234278 6.230754 8.861748 7.400946 6.446210 8.705718 7.918614 5.015415 10.257222 5.447291 3.808424 11.340117 5.104992 2.479975 6.653088 2.808820 6.075250 1.409338 7.428856 7.185080 2.442797 0.000000 3.717460 6.688432 9.465591 7.702269 7.174317 9.102739 8.665280 5.336829 10.901854 5.427227 4.335119 11.892066 4.728290 2.871636 6.639608 2.440144 5.467713 2.445819 7.192187 6.686689 1.413319 1.415129 0.000000 4.379993 2.126138 3.432893 1.101619 3.400815 2.174976 3.861195 2.642318 4.646562 2.605017 3.919622 5.111991 3.582826 5.046224 2.609284 5.234718 4.323942 6.358550 3.557437 4.312856 6.593616 7.524308 7.630289 0.000000 4.913298 2.138604 2.752375 1.113198 2.746956 2.168342 3.297651 2.932293 4.111954 3.656415 3.776587 4.506218 4.579323 5.058459 4.105904 5.521589 5.615134 6.199597 5.236420 5.896196 6.887074 7.446574 7.749168 1.792090 0.000000 5.550149 2.151302 2.788730 2.783595 1.115086 3.350378 2.175186 2.955087 4.121633 4.364335 3.031980 5.111978 5.439413 4.419862 5.002024 5.482095 6.740818 5.056513 6.391246 7.151729 6.778230 6.437093 7.193010 3.785390 2.611230 0.000000 5.485232 2.110595 3.437184 3.401184 1.104792 3.870340 2.166266 2.670408 4.615861 3.982600 2.683100 5.927714 5.172807 3.975004 4.445448 5.183380 6.413670 4.450457 5.838085 6.700898 6.429003 5.850398 6.715590 4.219204 3.762263 1.799766 0.000000 6.820786 3.433930 2.120739 2.158627 3.884052 1.103876 3.383951 4.620679 2.708943 4.963501 5.750550 2.708291 6.075244 7.100618 4.668121 7.549748 6.773539 8.249534 5.541318 6.538986 8.941508 9.545360 9.858489 2.508221 2.453552 4.151620 4.911490 0.000000 6.487843 2.790036 2.161146 2.178487 3.328681 1.122037 2.729786 3.990355 2.793341 4.216349 5.207593 3.543963 5.518773 6.535669 3.600578 7.068239 6.172654 7.627848 4.529819 5.756636 8.453759 8.931656 9.302576 2.478254 3.093888 4.052883 4.103021 1.800537 0.000000 6.956633 2.764258 2.162806 3.303391 2.173227 2.728772 1.121190 3.981634 2.774357 4.809340 4.685855 4.250959 6.219073 6.048778 4.555435 7.022985 7.176146 6.737465 5.784236 6.997110 8.354311 8.115193 8.842761 4.100428 4.004459 3.091708 2.443080 3.743806 2.552583 0.000000 7.572601 3.420195 2.114985 3.865966 2.166071 3.381912 1.106335 4.633539 2.651263 5.808064 4.983589 4.032110 7.129357 6.378524 5.903166 7.509264 8.268473 6.881632 7.231018 8.317780 8.816161 8.285233 9.164196 4.903527 4.100447 2.453042 2.511824 4.215034 3.739683 1.800443 0.000000 8.772527 4.577343 2.162585 4.195732 4.231619 2.756931 2.795096 5.969525 1.121895 6.563242 6.898627 2.186839 7.932924 8.328741 6.040484 9.139261 8.701425 9.170250 7.008913 8.296700 10.529254 10.557887 11.181461 4.867436 4.723565 4.771037 4.889773 3.063111 2.595917 2.646060 3.107370 0.000000 9.087838 4.823083 2.095967 4.575122 4.004364 3.405345 2.581511 6.223213 1.107268 7.152609 6.869783 2.166306 8.494898 8.324923 6.961526 9.295474 9.470608 9.001306 8.115561 9.305325 10.666211 10.410391 11.177258 5.501198 4.755258 4.187328 4.652400 3.728705 3.747376 2.982321 2.290499 1.788228 0.000000 3.970643 2.643313 4.875655 3.850070 2.481950 4.962244 4.001826 2.126094 6.271014 3.504850 1.096014 7.335253 4.195018 2.159055 4.584593 3.431234 5.586543 2.675206 5.885599 6.311497 4.597608 4.060326 4.853185 4.406144 3.850842 2.386448 2.166218 5.837969 5.386527 4.458596 4.388650 6.702262 6.408290 0.000000 9.008842 5.326006 2.890935 4.256399 5.331600 2.884070 4.291616 6.648651 2.210169 7.092586 7.684462 1.104611 8.259837 9.099678 6.670548 9.671916 8.927303 10.138025 7.474375 8.572229 11.072825 11.486729 11.917470 4.709088 4.400638 5.520304 6.300978 2.205889 3.230453 4.594664 4.725225 2.536863 3.103939 7.585153 0.000000 10.313696 6.309727 3.468939 5.513452 5.916536 4.105847 4.616344 7.714105 2.180736 8.364425 8.591845 1.105276 9.620348 10.051609 7.982538 10.807098 10.395550 10.926759 8.893816 10.066242 12.210087 12.318527 12.914725 6.168665 5.607650 6.041124 6.761706 3.743571 4.410208 4.919933 4.649511 2.537394 2.461634 8.297496 1.780038 0.000000 9.172744 5.413513 2.744697 4.497685 5.039677 3.400186 4.071497 6.745629 2.182552 7.512661 7.525109 1.104169 8.665940 8.960200 7.402100 9.678385 9.548901 9.854496 8.413836 9.434951 11.060791 11.217820 11.774183 5.232146 4.287365 4.901254 6.014797 2.956249 4.129879 4.730721 4.169009 3.106766 2.543711 7.197534 1.790470 1.792954 0.000000 4.642206 2.513697 4.312437 2.876919 3.691902 3.329102 4.040578 2.694838 5.312053 2.162532 3.956459 6.248334 3.411398 4.883016 1.095268 5.165626 3.905830 6.033918 2.180318 3.441230 6.425612 7.148256 7.322268 2.554372 3.932564 4.610154 3.945474 4.100554 2.742262 3.604419 5.097085 5.054196 6.057712 4.599792 5.936452 7.132685 6.710111 0.000000 2.576214 5.841475 8.434972 6.054920 7.187502 7.315414 8.265974 4.719552 9.722420 3.447227 5.167585 10.342238 2.155713 4.754309 3.904512 3.608187 1.094208 5.915623 3.444847 2.193271 3.972064 6.157035 5.318717 5.243622 6.424956 7.569859 7.309574 7.708674 7.218542 8.219786 9.240285 9.754500 10.477020 6.251894 9.877787 11.377315 10.458356 4.999333 0.000000 4.645241 4.879915 7.185147 6.196618 4.698559 7.303717 6.097336 4.010770 8.501001 4.942032 2.695547 9.677193 5.182922 2.173305 6.051841 3.419028 6.417088 1.096924 7.139197 7.306754 3.911367 2.173271 3.438519 6.598896 6.261906 4.680898 3.964872 8.229063 7.571348 6.340509 6.310457 8.830499 8.518380 2.448498 9.967524 10.588718 9.568703 6.231808 6.840829 0.000000 5.330851 4.883624 6.526925 4.894315 6.178062 5.290234 6.480668 4.697762 7.341727 3.462445 5.875588 8.020895 3.907211 6.379816 2.172798 6.142606 3.435852 7.583060 1.095231 2.182102 7.124130 8.407335 8.207169 4.108406 5.849332 7.030273 6.409519 5.708096 4.570987 5.964908 7.549837 6.924240 8.221039 6.741982 7.439005 8.837679 8.566353 2.510847 4.359385 8.029932 0.000000 4.581779 6.160828 8.313886 6.185716 7.581861 7.025011 8.266205 5.454703 9.345083 3.961493 6.346641 9.924269 3.435785 6.348504 3.440754 5.570009 2.176350 7.556719 2.186026 1.095372 6.173624 8.024254 7.409283 5.235530 6.871452 8.230492 7.770408 7.346408 6.583919 7.951070 9.332878 9.112493 10.221246 7.396647 9.307217 10.845156 10.282891 4.353169 2.533187 8.297185 2.523823 0.000000 2.590751 6.644125 9.482619 7.331226 7.522201 8.802915 8.960443 5.234157 10.933785 4.816155 4.700646 11.741654 3.656289 3.455050 5.955885 2.156683 3.997598 3.908204 6.181311 5.336304 1.094398 3.446591 2.194253 6.962238 7.395231 7.599819 7.329791 9.392857 8.967474 9.121138 9.663931 11.179370 11.409722 5.535586 11.568606 12.810838 11.646977 6.868612 3.524934 5.005033 7.221377 5.900137 0.000000 5.328963 7.071223 9.583978 8.299775 7.119087 9.547827 8.552813 5.939395 10.940387 6.459760 4.675898 12.072823 6.181342 3.465838 7.625448 3.904156 7.136891 2.173559 8.423262 8.215114 3.437950 1.095372 2.181486 8.498374 8.328902 7.074392 6.425923 10.420572 9.777244 8.745597 8.807664 11.247858 11.003001 4.747305 12.290355 13.018474 11.937056 8.053880 7.206414 2.499184 9.371335 9.040093 4.360066 0.000000 4.588322 7.778176 10.559897 8.771630 8.265219 10.183297 9.755511 6.416917 11.997037 6.427708 5.429966 12.981392 5.620273 3.966810 7.602970 3.432644 6.198550 3.441427 8.047747 7.426473 2.178204 2.185692 1.095197 8.662068 8.803456 8.267964 7.787074 10.924415 10.372780 9.921425 10.240034 12.272296 12.267769 5.924891 12.997269 14.007034 12.852787 8.326274 5.897034 4.347056 9.048630 8.049692 2.533903 2.521628 0.000000 C20H22N2O 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 0 284.2267999999998 AuxInfo=1/0/N:12,9,22,19,23,20,18,15,21,17,6,7,4,5,11,14,10,8,16,13,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45ONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s1s10;s11;s10;s1s14;s13;s14;s15;s17s19;s16;s18;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4560227 0.1464907 0.1173915 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= 16653 NPrTT= 84804 LenC2= 14279 LenP2D= 44844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.30D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.398342040366 -958.518311156490 -0.119969116125 -958.654658762615 -0.136347606124 -958.682904142292 -0.028245379678 -958.727521318068 -0.044617175776 -958.729046020032 -0.001524701964 -958.729155056801 -0.000109036770 -958.729227267712 -0.000072210910 -958.729232590528 -0.000005322816 -958.729389012078 -0.000156421550 -958.729389100860 -0.000000088782 -958.729389479099 -0.000000378238 -958.729389704799 -0.000000225701 -958.729389717026 -0.000000012226 -958.729389717501 -0.000000000476 -958.729389717562 -0.000000000061 -958.729389717637 -0.000000000075 -958.729389718 17 9.537970832406e+02 -5.924494692988e+03 2.164241445321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.83D+02 1.72D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.11D+02 2.27D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.37D-01 5.49D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.34D-04 9.97D-04. 82 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.21D-08 2.16D-05. 5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.82D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.01D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.815 -27.788 265.202 12.979 5.218 140.573 587.310 -66.747 521.349 50.723 13.839 261.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5126.200S 2017-11-20T09:31:20.000+01:00 -18.78374 -14.01336 -13.99163 -9.96363 -9.95620 -9.94367 -9.92808 -9.92540 -9.92331 -9.92196 -9.92098 -9.92093 -9.91525 -9.91080 -9.90718 -9.90670 -9.90666 -9.90256 -9.90156 -9.90092 -9.90032 -9.89431 -9.88598 -0.96643 -0.87285 -0.83446 -0.78261 -0.77167 -0.72392 -0.70039 -0.68959 -0.68689 -0.68223 -0.66104 -0.64291 -0.61597 -0.58599 -0.57861 -0.55378 -0.54823 -0.54117 -0.52325 -0.52049 -0.49231 -0.47297 -0.45846 -0.44540 -0.43052 -0.42279 -0.42167 -0.41624 -0.41218 -0.41118 -0.39808 -0.39277 -0.39196 -0.38224 -0.37717 -0.37401 -0.36344 -0.35471 -0.35038 -0.33824 -0.33175 -0.32598 -0.32553 -0.31722 -0.31412 -0.31252 -0.31010 -0.30517 -0.29867 -0.29556 -0.29018 -0.27502 -0.24736 -0.23341 -0.22370 -0.21456 -0.19723 -0.16930 -0.16137 -0.06868 -0.03857 -0.03089 -0.02438 0.02583 0.06800 0.07346 0.08031 0.08702 0.09215 0.09545 0.09920 0.11007 0.11433 0.11734 0.12650 0.12783 0.13132 0.13223 0.13815 0.13919 0.14229 0.14327 0.14789 0.15237 0.15608 0.15766 0.16763 0.17347 0.17745 0.18150 0.18965 0.19386 0.19755 0.19911 0.20187 0.20335 0.20832 0.21297 0.21808 0.22426 0.22964 0.23515 0.23888 0.24773 0.25092 0.25799 0.26609 0.27464 0.27936 0.28036 0.28702 0.29006 0.29751 0.30770 0.31287 0.31470 0.32641 0.32870 0.33492 0.34020 0.34241 0.34705 0.34967 0.35588 0.35813 0.36121 0.36288 0.36625 0.37311 0.37781 0.38184 0.38530 0.38950 0.39761 0.40100 0.40388 0.40483 0.41419 0.42017 0.42682 0.43075 0.43593 0.44013 0.44579 0.45245 0.46305 0.46584 0.47439 0.48821 0.49074 0.50048 0.50807 0.52590 0.53481 0.54711 0.56082 0.56640 0.57346 0.57983 0.59688 0.60497 0.61111 0.62154 0.62539 0.62990 0.64036 0.64645 0.65728 0.67798 0.69633 0.70326 0.72209 0.72654 0.74232 0.76864 0.77710 0.80736 0.82033 0.84038 0.88157 0.88199 0.88719 0.89889 0.92022 0.92449 0.93175 0.93523 0.94248 0.94554 0.95792 0.96763 0.97650 0.98768 1.00621 1.01533 1.03297 1.04548 1.05390 1.05960 1.06414 1.08054 1.09111 1.10090 1.12364 1.13278 1.14207 1.14607 1.16373 1.16935 1.17897 1.18333 1.20621 1.20901 1.22522 1.23135 1.25703 1.28693 1.30128 1.31504 1.32951 1.33296 1.43060 1.46094 1.50534 1.53213 1.55329 1.58657 1.75384 22.27329 22.42314 22.50146 22.51415 22.56059 22.57139 22.57562 22.57731 22.58860 22.59346 22.62672 22.64585 22.66681 22.67216 22.68317 22.68635 22.70316 22.77150 22.79037 22.79306 31.53501 31.57738 41.56676 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 O N N 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 -0.320131 -0.203808 -0.072119 -0.411251 -0.415651 -0.356776 -0.382804 0.385715 -0.290765 0.186758 -0.466237 -0.703830 0.123416 0.375422 -0.362061 0.137500 -0.357802 -0.408529 -0.265352 -0.221827 -0.360532 -0.262511 -0.228772 0.242805 0.228554 0.208382 0.223671 0.210749 0.178400 0.184441 0.210452 0.175514 0.205728 0.239782 0.215733 0.214719 0.230039 0.267637 0.251526 0.230352 0.228901 0.231147 0.249066 0.225650 0.228699 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 O N N C C C C C C C C C C C C C C C C C C C C -0.320131 -0.203808 -0.072119 0.060108 0.016401 0.032373 0.012089 0.385715 0.090478 0.186758 -0.226455 -0.043339 0.123416 0.375422 -0.094424 0.137500 -0.106275 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150.0581 182.5771 189.3446 205.2422 230.2842 251.7853 271.9865 304.1285 317.2630 327.3925 340.3082 353.1831 370.2407 408.0454 433.0257 446.3599 457.8225 474.8252 496.0389 507.2618 534.0598 554.8816 585.0343 602.7632 603.4234 633.9423 656.8767 694.8477 722.7378 738.6518 744.6184 751.3915 761.0008 777.3335 802.3963 812.4225 827.1429 831.6520 852.9795 864.8108 877.7743 913.5745 939.0409 942.6100 950.2937 958.7936 975.6287 988.6529 1013.0953 1031.6805 1035.3395 1042.9072 1053.2186 1079.2185 1081.9180 1093.1416 1097.7752 1121.5318 1133.5494 1146.1931 1155.7610 1165.6722 1166.1355 1168.9760 1176.6161 1193.6403 1211.9004 1223.6144 1243.9551 1256.6770 1260.1601 1265.0226 1282.2332 1300.8681 1336.8218 1342.5796 1345.6497 1362.9041 1367.6459 1373.1804 1378.4977 1388.0987 1390.0159 1394.5039 1426.9931 1431.0739 1453.9552 1459.3682 1461.2715 1467.3630 1472.0963 1473.0987 1476.9569 1478.2577 1491.2990 1567.9938 1571.8856 1605.3103 1609.2598 1615.5393 2833.0869 2836.7856 2854.5749 2910.2062 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