Gaussian 09 GINC-KIMIK2029 CBGUSER 000273301 EM64L-G09RevD.01 13-Mar-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 384.21189999999973 0 1 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28903.inp" -scrdir="/scratch/" chk=000273301.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 000273301 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 29 13 17 15 16 14 29 13 14 15 10 10 11 15 33 23 12 13 30 14 31 32 18 34 35 19 20 21 22 24 36 25 37 26 38 27 39 24 25 40 41 28 42 28 43 44 45 46 47 1.3874 1.3913 1.3779 1.47 1.3735 1.4555 1.1981 1.2062 1.2118 1.2208 1.221 1.4686 1.3994 1.0195 1.4728 1.5355 1.545 1.1378 1.5045 1.1175 1.1168 1.5002 1.107 1.1072 1.4094 1.3989 1.402 1.4032 1.3876 1.0914 1.3938 1.0949 1.398 1.089 1.3967 1.0944 1.4099 1.405 1.097 1.0972 1.3985 1.0889 1.3991 1.0892 1.089 1.095 1.0956 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 14 11 11 15 7 7 8 9 9 9 12 12 13 11 11 11 14 14 31 1 1 4 3 3 5 2 2 6 2 2 2 18 18 34 1 1 19 16 16 21 17 17 24 17 17 25 18 18 26 18 18 27 10 10 24 19 19 23 20 20 23 21 21 28 22 22 28 26 26 27 3 3 3 45 45 46 1 2 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 29 29 29 29 29 29 17 16 29 15 33 33 8 23 23 12 13 30 13 30 30 14 31 32 31 32 32 4 11 11 5 12 12 6 9 9 18 34 35 34 35 35 19 20 20 21 22 22 24 36 36 25 37 37 26 38 38 27 39 39 24 25 25 23 40 40 23 41 41 28 42 42 28 43 43 27 44 44 45 46 47 46 47 47 124.7362 116.1882 116.5859 120.0573 119.173 120.6866 124.6852 117.6731 117.6418 110.9824 106.8756 109.991 109.2422 110.5073 109.1545 111.944 110.1161 111.594 109.323 109.3338 104.2356 124.7384 105.9365 129.3161 122.9308 108.0398 129.0294 125.6732 107.6706 126.6476 109.6057 108.9612 100.2664 112.9916 113.9098 110.2863 111.88 125.2721 122.8478 120.2564 119.8198 119.9236 118.4156 119.7813 121.8027 118.2181 121.2534 120.5283 119.9006 120.2638 119.8355 119.9477 119.7559 120.2934 119.2559 119.4447 121.2994 119.4799 120.9474 119.5726 119.7391 120.5744 119.6864 120.1239 119.8758 120.0003 120.0969 119.8603 120.0428 120.0049 119.9997 119.9954 109.9389 102.3711 109.1938 112.0731 110.8777 112.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 16 16 15 15 15 29 29 14 14 14 15 15 15 33 33 33 11 11 33 33 7 7 8 8 9 9 9 13 13 13 30 30 30 9 9 12 12 30 30 11 11 31 31 32 32 2 2 34 34 35 35 1 1 20 20 1 1 19 19 16 16 22 22 16 16 21 21 17 17 36 36 17 17 37 37 18 18 38 38 18 18 39 39 10 10 25 25 10 10 24 24 21 21 42 42 22 22 43 43 1 1 1 1 2 2 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 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 23 23 23 23 26 26 26 26 27 27 27 27 13 13 17 17 15 15 16 16 16 14 14 29 29 29 11 11 11 11 11 11 15 15 15 15 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 4 11 19 20 6 9 18 34 35 5 12 45 46 47 12 13 30 12 13 30 2 6 2 6 24 25 24 25 14 31 32 14 31 32 14 31 32 1 4 1 4 1 4 3 5 3 5 3 5 21 22 21 22 21 22 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 23 40 23 40 23 41 23 41 28 42 28 42 28 43 28 43 19 40 19 40 20 41 20 41 27 44 27 44 26 44 26 44 -1.6917 179.314 -179.52 0.5993 -5.1452 175.8635 -83.4708 40.6406 156.4129 -0.9567 179.0534 54.8894 174.1526 -66.9606 121.4264 -119.5484 -1.1744 -55.2822 63.7429 -177.883 179.4144 0.4358 -3.9274 177.0939 -0.1759 179.877 179.8809 -0.0661 -164.4016 -42.5663 72.6873 78.006 -160.1587 -44.9051 -42.1003 79.735 -165.0115 102.7107 -76.2211 -137.1418 43.9264 -16.2079 164.8603 171.7911 -8.198 49.502 -130.4872 -64.0256 115.9853 -94.6504 85.4662 143.6259 -36.2575 16.7492 -163.1342 -179.8756 0.3494 0.0084 -179.7666 179.866 -0.3001 -0.0022 179.8318 -179.3219 0.8425 0.5614 -179.2741 179.4014 -1.2299 -0.4825 178.8863 0.0634 -179.9259 179.8336 -0.1556 -0.0761 179.9354 -179.9113 0.1002 -0.2398 179.8134 179.5965 -0.3503 0.0811 -179.8839 -179.2842 0.7508 179.9099 -0.1007 -0.1441 179.8453 -179.9033 0.0853 0.1508 -179.8606 -0.1619 179.8866 179.7849 -0.1666 0.2414 -179.8071 -179.7936 0.1579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 282 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 16179 LenP2D= 48482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00179 0.00376 0.00678 0.00728 0.00746 0.00863 0.01105 0.01126 0.01535 0.01626 0.01667 0.01741 0.01891 0.01993 0.02018 0.02045 0.02059 0.02070 0.02087 0.02089 0.02099 0.02104 0.02106 0.02108 0.02112 0.02113 0.02120 0.02122 0.02154 0.02163 0.02665 0.03788 0.04220 0.04575 0.04741 0.04985 0.05333 0.06585 0.06753 0.07010 0.07465 0.09186 0.09593 0.10169 0.10609 0.11880 0.12974 0.14009 0.15629 0.15942 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16025 0.16031 0.16152 0.17465 0.18020 0.20426 0.21897 0.21999 0.22006 0.22016 0.22551 0.22895 0.23459 0.23661 0.24147 0.24733 0.24969 0.24989 0.25000 0.25003 0.25010 0.25051 0.25127 0.25455 0.26856 0.27042 0.28287 0.29218 0.29914 0.31184 0.31708 0.31861 0.31899 0.32593 0.32957 0.32961 0.33551 0.34001 0.34022 0.34125 0.34173 0.34260 0.34340 0.34419 0.34661 0.34911 0.34929 0.34936 0.35038 0.36045 0.37476 0.39254 0.40163 0.41484 0.41712 0.41981 0.43109 0.44399 0.44503 0.45042 0.45244 0.45410 0.45822 0.45847 0.45928 0.46630 0.47081 0.47908 0.49580 0.52160 0.61030 0.72674 0.94981 0.97767 1.01389 1.04112 RFO step: Lambda=-9.36466701D-08. 1 2 0.00127510 0.00000069 0.00000025 0.00000005 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 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 2.65012 2.68301 2.64863 2.84740 2.62302 2.80971 2.35727 2.37023 2.37681 2.44197 2.44151 2.77293 2.61523 1.93116 2.79832 2.91771 2.90839 2.08167 2.87072 2.08472 2.09187 2.85857 2.08492 2.08066 2.67558 2.67901 2.68000 2.68214 2.65242 2.06579 2.66203 2.05938 2.66928 2.07309 2.66907 2.07098 2.67189 2.66644 2.06463 2.06547 2.67316 2.07054 2.67372 2.07051 2.07090 2.08342 2.07553 2.08352 2.18890 2.01411 2.02143 2.12544 2.09553 2.06208 2.16421 2.05864 2.06033 1.94437 1.89223 1.86647 1.92510 1.93558 1.89828 1.93957 1.91878 1.92671 1.91750 1.88696 1.87290 2.19413 1.91048 2.17632 2.15761 1.93775 2.18779 2.18958 1.89919 2.19442 1.94654 1.87874 1.79128 1.95242 1.95675 1.93043 1.97010 2.19071 2.12229 2.10162 2.10133 2.08024 2.08977 2.07335 2.12006 2.06817 2.10750 2.10752 2.10380 2.08676 2.09263 2.09987 2.07948 2.10377 2.07675 2.07935 2.12709 2.07056 2.12463 2.08799 2.08849 2.11185 2.08284 2.09378 2.09440 2.09500 2.09721 2.09173 2.09423 2.09146 2.09526 2.09646 1.92170 1.82649 1.92069 1.94260 1.90838 1.94284 -0.05487 -3.12685 3.08657 -0.06870 -0.08886 3.05426 -1.55405 0.59384 2.63112 -0.01959 3.11363 1.06228 -3.13162 -1.04258 2.07189 -2.08981 -0.04570 -1.08764 1.03385 3.07795 3.09821 -0.04184 -0.02578 3.11736 0.00063 -3.13975 -3.14116 0.00165 -3.10032 -0.97363 1.08930 1.08060 -3.07590 -1.01297 -1.02350 1.10319 -3.11706 1.67769 -1.39516 -2.47221 0.73812 -0.34589 2.86444 2.95866 -0.19148 0.83122 -2.31892 -1.20751 1.92554 -1.56721 1.57418 2.61070 -0.53109 0.43050 -2.71130 3.12946 -0.00879 0.00094 -3.13730 -3.12655 0.01543 0.00024 -3.14097 3.13722 -0.00284 -0.00417 3.13895 -3.13719 -0.00789 0.00420 3.13350 -0.00095 -3.14095 3.13720 -0.00280 -0.00137 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0.00003 0.00004 0.00003 -0.00081 -0.00063 0.00076 0.00073 0.00030 0.00001 -0.00147 -0.00150 -0.00146 0.00028 -0.00003 0.00017 0.00016 0.00016 0.00123 0.00103 0.00107 0.00106 0.00086 0.00090 0.00016 -0.00014 0.00032 0.00002 0.00013 0.00013 0.00014 0.00015 -0.00009 -0.00001 -0.00009 0.00003 0.00011 0.00003 0.00005 0.00012 0.00005 0.00047 0.00063 0.00030 0.00046 0.00037 0.00053 -0.00010 -0.00042 -0.00015 -0.00048 -0.00010 -0.00043 -0.00075 -0.00080 -0.00072 -0.00077 -0.00073 -0.00079 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00008 0.00001 0.00005 -0.00018 -0.00019 -0.00013 -0.00014 0.00020 0.00023 0.00015 0.00018 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00008 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00006 -0.00003 -0.00009 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00007 0.00001 0.00008 0.00002 -0.00005 0.00000 -0.00008 -0.00002 2.65016 2.68299 2.64863 2.84748 2.62288 2.80977 2.35728 2.37031 2.37684 2.44207 2.44160 2.77288 2.61525 1.93116 2.79818 2.91778 2.90845 2.08155 2.87081 2.08472 2.09187 2.85860 2.08492 2.08064 2.67559 2.67903 2.67999 2.68219 2.65239 2.06579 2.66200 2.05940 2.66931 2.07311 2.66909 2.07099 2.67194 2.66649 2.06464 2.06548 2.67317 2.07055 2.67378 2.07053 2.07092 2.08344 2.07553 2.08353 2.18874 2.01411 2.02136 2.12546 2.09554 2.06205 2.16417 2.05865 2.06036 1.94429 1.89225 1.86655 1.92497 1.93571 1.89827 1.93969 1.91876 1.92666 1.91750 1.88692 1.87288 2.19417 1.91065 2.17610 2.15772 1.93774 2.18768 2.18962 1.89916 2.19441 1.94645 1.87875 1.79134 1.95244 1.95674 1.93044 1.97018 2.19063 2.12229 2.10170 2.10123 2.08025 2.08976 2.07335 2.12008 2.06817 2.10750 2.10752 2.10379 2.08678 2.09261 2.09986 2.07949 2.10377 2.07679 2.07939 2.12701 2.07061 2.12462 2.08795 2.08853 2.11185 2.08280 2.09379 2.09438 2.09500 2.09721 2.09173 2.09424 2.09146 2.09525 2.09647 1.92165 1.82645 1.92066 1.94263 1.90843 1.94287 -0.05568 -3.12749 3.08733 -0.06798 -0.08856 3.05427 -1.55553 0.59234 2.62966 -0.01931 3.11359 1.06244 -3.13147 -1.04242 2.07312 -2.08878 -0.04464 -1.08658 1.03471 3.07885 3.09837 -0.04198 -0.02545 3.11738 0.00076 -3.13962 -3.14101 0.00179 -3.10040 -0.97364 1.08922 1.08063 -3.07579 -1.01293 -1.02345 1.10331 -3.11701 1.67816 -1.39453 -2.47191 0.73859 -0.34552 2.86498 2.95857 -0.19190 0.83107 -2.31940 -1.20761 1.92511 -1.56796 1.57338 2.60998 -0.53186 0.42976 -2.71208 3.12945 -0.00880 0.00096 -3.13728 -3.12651 0.01550 0.00025 -3.14092 3.13704 -0.00304 -0.00430 3.13881 -3.13699 -0.00767 0.00435 3.13368 -0.00097 -3.14094 3.13718 -0.00279 -0.00141 3.14011 3.13976 -0.00191 0.00216 3.13890 -3.14095 -0.00421 -0.00227 -3.13963 -3.13142 0.01441 -3.14055 -0.00054 -0.00020 3.13981 -3.14142 0.00024 0.00142 -3.14010 -0.00002 3.13780 -3.13676 0.00106 0.00008 -3.13773 3.13743 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.004861 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192955e-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 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 29 13 17 15 16 14 29 13 14 15 10 10 11 15 33 23 12 13 30 14 31 32 18 34 35 19 20 21 22 24 36 25 37 26 38 27 39 24 25 40 41 28 42 28 43 44 45 46 47 1.4024 1.4198 1.4016 1.5068 1.388 1.4868 1.2474 1.2543 1.2578 1.2922 1.292 1.4674 1.3839 1.0219 1.4808 1.544 1.5391 1.1016 1.5191 1.1032 1.107 1.5127 1.1033 1.101 1.4159 1.4177 1.4182 1.4193 1.4036 1.0932 1.4087 1.0898 1.4125 1.097 1.4124 1.0959 1.4139 1.411 1.0926 1.093 1.4146 1.0957 1.4149 1.0957 1.0959 1.1025 1.0983 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 15 14 11 11 15 7 7 8 9 9 9 12 12 13 11 11 11 14 14 31 1 1 4 3 3 5 2 2 6 2 2 2 18 18 34 1 1 19 16 16 21 17 17 24 17 17 25 18 18 26 18 18 27 10 10 24 19 19 23 20 20 23 21 21 28 22 22 28 26 26 27 3 3 3 45 45 46 1 2 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 29 29 29 29 29 29 17 16 29 15 33 33 8 23 23 12 13 30 13 30 30 14 31 32 31 32 32 4 11 11 5 12 12 6 9 9 18 34 35 34 35 35 19 20 20 21 22 22 24 36 36 25 37 37 26 38 38 27 39 39 24 25 25 23 40 40 23 41 41 28 42 42 28 43 43 27 44 44 45 46 47 46 47 47 125.415 115.4001 115.8193 121.7787 120.0651 118.1485 124.0002 117.9514 118.0484 111.404 108.417 106.941 110.3 110.9007 108.7634 111.1294 109.9381 110.3921 109.8645 108.1147 107.3094 125.7143 109.4623 124.6941 123.6221 111.0248 125.3511 125.4536 108.8154 125.731 111.5285 107.6437 102.6327 111.8656 112.1135 110.6055 112.8786 125.5183 121.5984 120.4139 120.3971 119.189 119.7349 118.7941 121.4708 118.4972 120.7507 120.7522 120.5387 119.5623 119.8989 120.3135 119.1455 120.5372 118.9887 119.1379 121.8733 118.6343 121.7326 119.633 119.6619 121.0004 119.3378 119.9649 120.0 120.0345 120.1615 119.8475 119.9905 119.8319 120.0496 120.1181 110.1054 104.6503 110.0475 111.3029 109.3423 111.3163 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 13 13 16 16 15 15 15 29 29 14 14 14 15 15 15 33 33 33 11 11 33 33 7 7 8 8 9 9 9 13 13 13 30 30 30 9 9 12 12 30 30 11 11 31 31 32 32 2 2 34 34 35 35 1 1 20 20 1 1 19 19 16 16 22 22 16 16 21 21 17 17 36 36 17 17 37 37 18 18 38 38 18 18 39 39 10 10 25 25 10 10 24 24 21 21 42 42 22 22 43 1 1 1 1 2 2 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 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 23 23 23 23 26 26 26 26 27 27 27 13 13 17 17 15 15 16 16 16 14 14 29 29 29 11 11 11 11 11 11 15 15 15 15 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 4 11 19 20 6 9 18 34 35 5 12 45 46 47 12 13 30 12 13 30 2 6 2 6 24 25 24 25 14 31 32 14 31 32 14 31 32 1 4 1 4 1 4 3 5 3 5 3 5 21 22 21 22 21 22 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 23 40 23 40 23 41 23 41 28 42 28 42 28 43 28 43 19 40 19 40 20 41 20 41 27 44 27 44 26 44 26 -3.1439 -179.1554 176.8475 -3.9365 -5.0915 174.9964 -89.0408 34.0245 150.7521 -1.1226 178.3976 60.864 -179.4288 -59.7353 118.7107 -119.7371 -2.6186 -62.317 59.2352 176.3537 177.5145 -2.3973 -1.4768 178.6114 0.0361 -179.8946 -179.975 0.0943 -177.6352 -55.7849 62.4125 61.9137 -176.2361 -58.0386 -58.6422 63.2081 -178.5945 96.1247 -79.9367 -141.6472 42.2914 -19.8181 164.1205 169.5188 -10.971 47.6256 -132.8642 -69.1851 110.3251 -89.7944 90.1939 149.5822 -30.4295 24.6657 -155.346 179.3046 -0.5035 0.0538 -179.7543 -179.1382 0.8838 0.0138 -179.9642 179.7495 -0.163 -0.2389 179.8486 -179.7477 -0.4523 0.2408 179.5361 -0.0544 -179.963 179.7484 -0.1603 -0.0786 179.9139 179.8995 -0.1081 0.1224 179.845 -179.9654 -0.2428 -0.1268 -179.8856 -179.4123 0.829 -179.9399 -0.0293 -0.0111 179.8995 -179.9923 0.0151 0.079 -179.9136 -0.0053 179.7818 -179.7277 0.0593 0.0077 -179.7792 179.766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.21189999999973 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.903725 0.000000 5.223337 6.739722 0.000000 2.292336 5.101384 4.691554 0.000000 3.513168 6.386027 2.267748 3.854767 0.000000 3.914438 2.305359 5.886121 4.979381 5.024921 0.000000 6.241648 10.342743 10.802503 7.489664 8.741609 9.392439 0.000000 6.297185 10.441961 10.574104 6.874778 8.767296 9.841916 2.162804 0.000000 3.180071 2.242256 4.773937 3.109503 4.317000 2.334841 9.220244 9.148159 0.000000 5.608997 9.801815 10.098851 6.566215 8.154312 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10.547832 2.416361 2.420626 11.695113 10.680895 0.000000 3.606499 7.828018 8.356486 5.228473 6.276057 6.726587 2.732889 3.575937 6.611346 2.487273 5.935165 7.084516 4.846023 7.051828 6.921803 8.616901 2.402765 9.763574 1.387647 2.828833 10.993168 9.773518 1.409855 0.000000 3.711552 7.972080 8.018485 4.158654 6.316907 7.416838 3.573140 2.733660 6.493574 2.485520 5.844611 6.744931 4.376145 6.850708 7.215908 9.045707 2.396471 10.225360 2.822672 1.393763 11.277400 10.451411 1.405013 2.453551 0.000000 9.072919 4.523825 8.921017 9.163570 9.345533 5.507907 14.690326 14.929459 6.129226 14.233183 7.254198 7.490542 8.537453 8.608916 5.267613 3.799833 10.321170 2.423656 10.815891 11.174253 1.397974 2.798907 12.847182 12.103092 12.427299 0.000000 8.097692 4.459333 7.839852 8.651265 7.994011 4.315287 13.665323 14.152419 5.596820 13.327659 6.365308 6.645798 7.788011 7.456851 4.581593 3.796192 9.387144 2.424103 9.686044 10.445261 2.799824 1.396672 11.931954 11.008351 11.683007 2.422927 0.000000 9.088130 4.994532 8.570837 9.378208 8.985210 5.387538 14.757856 15.127032 6.316340 14.360818 7.230071 7.388046 8.633919 8.314619 5.407618 4.298967 10.385312 2.798777 10.789690 11.349383 2.423363 2.422431 12.957150 12.111555 12.614808 1.398541 1.399146 0.000000 6.092201 8.088294 1.455515 5.752118 2.696237 7.008060 11.163380 10.989678 6.114038 10.514855 4.918635 3.697054 5.464312 2.407147 6.978936 9.185248 7.008045 9.121999 7.760820 7.469997 9.883988 8.582595 9.223912 8.849627 8.600559 10.136749 8.874018 9.660707 0.000000 2.338285 3.907323 3.924310 3.332612 2.673468 2.428892 8.384130 8.608102 2.143339 7.864734 1.137771 2.208245 2.198847 2.666052 2.562578 4.923053 3.704348 5.410229 4.285286 4.757898 6.552659 5.131330 6.404715 5.666194 6.033282 7.326168 6.089733 7.125734 4.949941 0.000000 4.456194 4.320552 2.513386 3.964994 3.195392 3.893907 10.652879 10.501534 2.616016 9.958396 2.187913 1.117535 3.465316 2.150599 3.458223 5.476552 5.775675 5.464248 6.695458 6.409980 6.154573 5.267896 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9.303972 5.154237 13.625183 13.718562 5.397613 13.110937 6.766148 7.257975 7.768962 8.586587 4.596097 2.730040 9.422151 2.165745 9.988179 10.123702 1.088970 3.417294 11.784570 11.180609 11.305406 2.157536 3.888766 3.408689 10.450388 7.031322 6.608258 7.516672 5.227575 3.699038 2.449801 9.623158 9.893804 0.000000 6.257965 3.259777 7.097698 7.189258 6.685509 2.373105 11.558970 12.152072 4.234565 11.277594 4.910708 5.595896 6.199291 6.376040 3.003700 2.715314 7.470852 2.165853 7.636805 8.615311 3.418722 1.094405 9.912181 8.929108 9.778922 3.893241 2.165751 3.416171 8.145231 4.448753 5.056176 6.439546 4.900324 2.548159 3.777921 6.911593 8.728447 4.320072 0.000000 4.486269 8.480795 9.152570 6.269952 6.992489 7.235987 2.419219 3.902804 7.412256 2.691456 6.758086 7.940446 5.796399 7.843760 7.570601 9.132677 3.410491 10.269437 2.166698 3.925509 11.545116 10.210429 2.172017 1.096991 3.439628 12.641336 11.436939 12.593599 9.573970 6.354023 8.833871 8.348946 8.009603 8.467167 9.564047 2.526962 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11.479083 12.111567 2.448294 0.000000 9.396638 5.099399 9.141552 9.561765 9.706017 5.654538 15.148362 15.509755 6.501714 14.706633 7.502078 7.632141 8.878838 8.858211 5.614723 4.352361 10.704117 2.839677 11.145025 11.665141 2.447903 2.450487 13.297797 12.474198 12.942456 1.414573 1.414872 0.000000 6.046375 8.309270 1.486836 5.433268 2.745997 7.187892 11.150549 10.735370 6.215873 10.348328 4.957374 3.775693 5.306050 2.436197 7.149202 9.462354 6.905186 9.602555 7.830650 7.168572 10.420499 9.195183 9.074627 8.880519 8.302661 10.825645 9.650672 10.463109 0.000000 2.411212 3.886652 4.005152 3.312919 2.848539 2.410220 8.612941 8.804453 2.075727 8.030589 1.101573 2.193373 2.161671 2.778912 2.520685 4.920669 3.814770 5.546396 4.464223 4.847192 6.682579 5.410648 6.559316 5.857753 6.152909 7.544687 6.443652 7.441348 5.067539 0.000000 4.495080 4.463718 2.581603 3.994150 3.229530 3.809006 10.810125 10.642124 2.716426 10.062526 2.182336 1.103187 3.488454 2.159549 3.486361 5.585273 5.843224 5.656063 6.787594 6.486764 6.423627 5.446525 8.592523 8.131999 7.883344 6.937925 6.043045 6.765586 4.020806 2.554045 0.000000 4.097111 4.819998 2.718916 2.711910 3.099050 4.710177 10.174908 9.666254 2.776212 9.268502 2.190973 1.106971 2.764805 2.139815 4.032697 6.205705 5.234718 6.543874 6.436728 5.515762 7.173973 6.668114 7.840710 7.659947 6.905122 7.848854 7.388227 7.948868 4.093146 3.108928 1.780195 0.000000 3.718732 2.356987 5.213725 3.071338 4.837787 3.233657 9.640233 9.396914 1.021924 8.862420 2.167949 2.851873 2.769895 4.270630 2.072185 3.858194 4.856095 4.568379 5.837835 5.385661 5.211759 5.143466 7.438888 7.080778 6.713339 6.235399 6.177321 6.663711 6.598452 3.007380 3.128368 2.730599 0.000000 5.779880 2.120233 8.227578 6.732683 7.568460 2.415253 10.616082 11.228835 3.884161 10.322144 4.971789 6.060706 5.838190 7.254337 2.543054 1.103292 6.795443 2.179129 6.915358 7.891235 3.417869 2.713727 9.024754 8.099550 8.946317 4.599775 4.101925 4.873323 9.505896 4.729220 5.818211 6.547821 4.316741 0.000000 6.552873 2.051422 8.942768 7.012404 8.462660 3.755973 11.282706 11.653464 4.293020 10.881723 5.660988 6.645490 6.385312 8.019514 3.263098 1.101040 7.482859 2.180474 7.785104 8.352550 2.695462 3.436114 9.623010 8.892431 9.393221 4.091404 4.611944 4.875047 10.326304 5.751252 6.441702 6.850607 4.297363 1.812339 0.000000 2.518848 6.199077 7.330589 4.793873 5.173625 4.909875 4.859047 5.785131 5.150744 4.673553 4.598441 5.926269 3.917298 5.977338 5.232073 6.894730 2.165797 8.083824 1.093169 3.449587 9.326695 8.173486 3.428679 2.183389 3.924418 10.478067 9.464984 10.541704 7.880720 4.118504 6.603795 6.540503 5.804956 6.275358 7.340834 0.000000 2.808322 6.779791 6.168530 2.230285 4.452052 6.556926 5.784383 4.847005 5.020416 4.668977 4.341509 5.014662 2.806861 5.019446 6.053275 8.103236 2.185698 9.202140 3.459905 1.089778 10.053184 9.619656 3.431488 3.944583 2.177602 11.177756 10.788668 11.517550 6.715971 4.853014 6.087745 4.882587 5.012816 8.070117 8.387052 4.343886 0.000000 8.309850 3.415479 9.444229 8.258373 9.560397 5.259152 13.540196 13.709755 5.435902 13.029839 6.835738 7.355713 7.798964 8.827543 4.648984 2.747652 9.389373 2.179437 9.899706 10.144639 1.097034 3.441192 11.717650 11.081571 11.302316 2.177969 3.920960 3.441545 10.904020 7.083688 6.885627 7.386500 5.214836 3.739425 2.474925 9.501494 9.970776 0.000000 6.653917 3.410794 7.506267 7.500038 7.353301 2.664096 12.110203 12.731736 4.462156 11.799184 5.207968 5.806339 6.519175 6.849599 3.254421 2.740622 7.912963 2.175001 8.111683 9.079537 3.437094 1.095914 10.415444 9.429787 10.273993 3.924071 2.183776 3.446714 8.720236 4.769993 5.166501 6.477651 5.079651 2.506623 3.760311 7.370025 9.167824 4.341782 0.000000 4.548139 8.414843 9.351308 6.387799 7.066785 7.391715 2.430938 3.976836 7.438175 2.694027 6.893880 8.142144 5.872857 8.033361 7.611482 9.086186 3.441627 10.392756 2.185607 3.947028 11.580730 10.595015 2.172648 1.092554 3.449521 12.808293 11.923488 12.966592 9.694038 6.564039 8.946017 8.606804 7.926984 8.465562 9.349157 2.548941 5.036804 11.631142 9.813925 0.000000 4.691745 8.832951 8.449286 4.754271 6.533898 8.553313 3.971940 2.430121 7.327905 2.689224 6.702842 7.482559 5.176168 7.325921 8.177304 10.016110 3.431699 11.265606 3.924397 2.182902 12.155496 11.726356 2.167231 3.448291 1.092997 13.368149 12.978418 13.751723 8.752191 7.025036 8.549906 7.404884 7.347638 9.851344 10.174987 5.017208 2.528861 12.001044 11.205967 4.333676 0.000000 10.137180 5.399653 10.167133 9.980960 10.751220 6.737259 15.743304 15.920018 7.073531 15.223809 8.301835 8.461413 9.504983 9.849994 6.333514 4.720482 11.355899 3.449360 11.905072 12.151230 2.177935 3.923890 13.853930 13.171959 13.396880 1.095680 3.441895 2.180153 11.585057 8.482786 7.722224 8.520075 6.929318 5.548743 4.789094 11.434375 11.909110 2.507206 5.019743 13.726443 14.106480 0.000000 8.837637 5.402489 8.404650 9.372048 8.853128 4.986317 14.537828 15.093639 6.363227 14.191711 7.029748 7.163260 8.494348 8.132007 5.399315 4.719321 10.176114 3.447323 10.471272 11.285266 3.919589 2.176185 12.778380 11.821988 12.549387 3.441540 1.095669 2.179940 9.564628 6.678987 6.245077 7.754082 6.836482 4.806392 5.566605 9.740424 11.254136 5.016622 2.514594 12.229844 13.445040 4.347892 0.000000 10.360553 6.160725 9.699822 10.463236 10.444905 6.635254 16.185698 16.537573 7.452353 15.738137 8.384170 8.379199 9.800596 9.546390 6.627024 5.448235 11.692751 3.935549 12.150303 12.646963 3.441158 3.443475 14.318480 13.493378 13.943979 2.180477 2.181482 1.095875 10.977013 8.318788 7.445175 8.682543 7.603911 5.949116 5.950945 11.537654 12.470375 4.346858 4.353321 13.987768 14.746326 2.511744 2.512443 0.000000 6.027700 8.470743 2.133812 5.845368 2.733589 7.064752 10.950088 10.739357 6.433942 10.253585 5.111996 4.140458 5.511923 2.734241 7.217078 9.522287 6.876058 9.668935 7.630546 7.293275 10.593876 9.143239 8.996218 8.674486 8.378729 10.999182 9.608591 10.537307 1.102500 4.982891 4.323857 4.695979 6.964300 9.444900 10.439464 7.574847 6.997840 11.147669 8.559948 9.397105 8.916607 11.825115 9.430664 11.052488 0.000000 7.066757 8.942111 2.059864 6.299115 3.808589 7.920226 12.231431 11.758772 6.931996 11.409705 5.783261 4.455332 6.239488 3.310374 7.850121 10.069749 7.960340 10.072709 8.912381 8.187882 10.796917 9.622071 10.142593 9.971005 9.329772 11.078525 9.935844 10.668192 1.098323 5.938855 4.516136 4.653919 7.249547 10.181151 10.944040 8.951625 7.672949 11.305663 9.221857 10.790793 9.735524 11.781133 9.805291 11.087585 1.817046 0.000000 5.922710 8.688173 2.133121 5.149787 2.731246 7.660958 10.613959 10.037577 6.493392 9.752081 5.180068 4.117421 5.206275 2.725265 7.542436 9.928223 6.591064 10.202944 7.572189 6.661080 11.022614 9.906320 8.547293 8.505397 7.705234 11.522474 10.458531 11.257107 1.102549 5.388626 4.607323 4.277000 6.802098 9.971667 10.728383 7.766418 6.158112 11.424271 9.424858 9.357796 8.052902 12.270257 10.441412 11.824128 1.798982 1.817232 0.000000 0.2167163 0.0620298 0.0512621 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= 292 292 293 294 294 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 15964 LenP2D= 47727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 291 291 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1443.60969837486 -1443.81296632416 -0.203267949306 -1444.04319920041 -0.230232876245 -1442.46515983051 1.578039369903 -1444.08597443173 -1.620814601227 -1444.25223060966 -0.166256177927 -1444.25712315777 -0.004892548113 -1444.25776004852 -0.000636890745 -1444.25805797508 -0.000297926561 -1444.25811284402 -0.000054868944 -1444.25812364421 -0.000010800182 -1444.25807397922 0.000049664981 -1444.25807935630 -0.000005377076 -1444.25807833410 0.000001022202 -1444.25807947673 -0.000001142628 -1444.25807956174 -0.000000085014 -1444.25807956606 -0.000000004318 -1444.25807956657 -0.000000000508 -1444.25807956659 -0.000000000026 -1444.25807956658 0.000000000014 -1444.25807957 20 1.439431541613e+03 -8.526440075594e+03 3.068798310571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48134389e+00 -1.57397159e+00 -8.45927317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 7 7 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 -0.006619147 0.000598950 0.009485706 0.005251094 0.001562551 -0.015990627 -0.011526460 -0.004057127 -0.012848925 0.025796831 -0.010145208 -0.069763934 0.044611546 0.018662640 0.051940036 0.000972143 -0.004278651 0.064531418 0.012851532 0.037736867 0.088193607 0.060970378 0.004100230 -0.074817749 -0.001507419 -0.002201941 0.015971300 -0.058574181 -0.033202899 -0.010738943 0.000678212 -0.002586658 0.002236830 -0.013676161 0.002759151 -0.009430080 -0.036779316 -0.000405055 0.068181226 -0.037021461 -0.010039043 -0.045744981 0.016289333 -0.005472366 -0.064341869 -0.001024711 0.012488893 -0.003331738 -0.003871276 0.002562478 0.009105885 0.004148391 0.011106709 0.000499745 -0.001674622 -0.001298169 -0.000767520 0.001042247 -0.004817216 -0.014335834 -0.001143155 0.002826583 -0.004931012 0.006438088 -0.000916542 0.010090085 -0.011199912 -0.006401590 -0.001896632 0.009855895 0.009046048 0.011492690 0.013802677 0.005385327 -0.003888682 -0.007651227 -0.000357268 -0.008033700 -0.000091826 -0.006463458 0.007587055 -0.008550899 -0.006733990 0.001739236 -0.002932811 -0.006850378 -0.002344820 -0.000089108 0.003553497 -0.022834330 0.007337991 0.001858369 0.003494840 0.001161503 0.001260195 0.006008431 -0.002653056 0.002829326 -0.000333109 -0.001302150 -0.001247315 -0.000928911 -0.005513350 -0.000503045 0.005967741 -0.001181771 -0.000659184 -0.000462998 0.001013959 0.002199484 0.004160146 0.000723086 0.003789077 -0.003604974 -0.000138943 0.001135924 -0.000003207 0.000541414 -0.000636593 -0.002650888 -0.001186192 0.000303975 0.002541653 -0.003700348 -0.000116197 -0.002968074 -0.000316202 -0.002568976 0.003575865 -0.003862606 -0.002686883 0.000599986 0.001485162 -0.002276494 0.005361475 0.002869782 -0.005803813 0.002635705 0.005947050 -0.003040216 0.001592878 0.088193607 0.020006686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1444.29197093570 -1444.29199180340 -0.000020867702 -1444.29199149663 0.000000306768 -1444.29199186187 -0.000000365240 -1444.29199186669 -0.000000004822 -1444.29199191380 -0.000000047104 -1444.29199191720 -0.000000003404 -1444.29199191732 -0.000000000114 -1444.29199191727 0.000000000044 -1444.29199192 9 1.437765751534e+03 -8.452625616908e+03 3.033068518174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 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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-14.211180 -14.052520 -10.064644 -10.059851 -10.050095 -10.008148 -9.985014 -9.979556 -9.965211 -9.964445 -9.946115 -9.945715 -9.941737 -9.941318 -9.939553 -9.924691 -9.916950 -9.916860 -9.916105 -9.914813 -9.912685 -1.109041 -1.048155 -1.028847 -1.018059 -0.977479 -0.953594 -0.951166 -0.937642 -0.879224 -0.824989 -0.787302 -0.759611 -0.746487 -0.717434 -0.712561 -0.693589 -0.683328 -0.668564 -0.645982 -0.623366 -0.599283 -0.580681 -0.562468 -0.556390 -0.543682 -0.537868 -0.523230 -0.513246 -0.494263 -0.485797 -0.471827 -0.468704 -0.467471 -0.465887 -0.453595 -0.446654 -0.440038 -0.432068 -0.431178 -0.426085 -0.424953 -0.422100 -0.418140 -0.412423 -0.407893 -0.401285 -0.399674 -0.390542 -0.386725 -0.383054 -0.375369 -0.371336 -0.366150 -0.360584 -0.349521 -0.341740 -0.335458 -0.332411 -0.322295 -0.321939 -0.320070 -0.318344 -0.303650 -0.276358 -0.270434 -0.268141 -0.261455 -0.260263 -0.256661 -0.252592 -0.246997 -0.244271 -0.238819 -0.238105 -0.235305 -0.232360 -0.139274 -0.086457 -0.071365 -0.065390 -0.057488 -0.046857 -0.040646 -0.018936 0.025236 0.037491 0.045261 0.054871 0.062767 0.074570 0.075351 0.088268 0.088807 0.093157 0.096718 0.102836 0.114499 0.122871 0.126667 0.129283 0.130962 0.133655 0.135265 0.139516 0.143625 0.148516 0.152018 0.153693 0.154938 0.156847 0.162427 0.167382 0.174446 0.176759 0.179404 0.182043 0.188393 0.199485 0.206154 0.214180 0.217654 0.219644 0.225598 0.229567 0.236197 0.242349 0.248621 0.256727 0.259104 0.265159 0.271643 0.273021 0.275253 0.280735 0.293093 0.296036 0.299617 0.306570 0.307948 0.312163 0.313840 0.317589 0.322930 0.327239 0.331044 0.335463 0.343083 0.346205 0.350409 0.352539 0.355191 0.360561 0.361262 0.371347 0.374234 0.376146 0.376970 0.388378 0.392099 0.393124 0.396350 0.400361 0.406871 0.409714 0.418609 0.426532 0.433212 0.437687 0.440794 0.445769 0.458369 0.461315 0.467673 0.473735 0.476965 0.482130 0.489461 0.495897 0.507189 0.513130 0.525157 0.530304 0.535963 0.562620 0.577813 0.587152 0.593886 0.595276 0.599750 0.609104 0.616845 0.624601 0.627553 0.638565 0.655970 0.662339 0.666325 0.673283 0.677989 0.687027 0.696058 0.714246 0.725645 0.731540 0.738345 0.752192 0.755226 0.772805 0.776659 0.789730 0.801232 0.812291 0.813152 0.820320 0.831614 0.840507 0.843900 0.850546 0.860650 0.879268 0.884933 0.893654 0.902898 0.905093 0.921207 0.929240 0.944909 0.947172 0.953300 0.964966 0.979165 0.995516 1.001693 1.020640 1.021316 1.028977 1.038375 1.043662 1.063750 1.070609 1.092548 1.100789 1.111572 1.127924 1.149048 1.162071 1.174046 1.186515 1.210019 1.224797 1.252473 1.270611 1.310505 1.332733 1.352254 1.369813 1.388669 1.439572 1.476368 1.537278 1.551095 1.643491 1.667433 1.679379 1.723828 1.740012 1.741835 1.764657 22.240376 22.289150 22.344472 22.379705 22.416681 22.493829 22.497928 22.512101 22.541112 22.544327 22.570742 22.586603 22.587435 22.634522 22.644762 22.663858 22.678248 22.737200 22.766082 31.343495 31.472923 41.447045 41.483054 41.496102 41.509122 41.514659 41.527817 41.549466 41.554812 29.114221 29.115852 29.116154 29.116499 29.117223 29.116258 29.116932 29.117591 22.046853 22.045339 15.956741 15.959133 15.957347 15.957081 15.957389 15.954599 15.957981 15.958391 15.954408 15.954269 15.954075 15.954764 15.954174 15.955434 15.955432 15.955850 15.956071 15.955904 15.954821 2.495375 2.510865 2.494746 2.409286 2.797227 2.818019 2.820371 2.760866 2.022146 1.611856 1.501765 1.772061 1.754605 1.643990 1.618667 1.765053 1.608073 1.877067 1.703122 1.837801 1.692344 1.871052 1.641906 1.434165 1.540807 1.508590 1.827783 1.528613 2.350386 1.579906 1.344793 1.697811 1.208601 1.762091 1.526144 1.712577 2.005225 1.712816 1.956522 1.384586 1.555726 1.847158 1.546722 1.253163 1.530153 1.898746 1.731644 1.522195 1.483843 1.253112 1.468343 1.540670 1.567814 1.477525 1.777135 1.527799 1.262476 1.858931 1.930933 2.076890 1.531121 1.741544 1.515751 2.310800 2.049105 2.313829 1.581174 2.286102 2.376563 2.209903 1.943033 2.355101 2.043036 2.577368 1.161455 1.479545 2.451720 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2.383087 2.562907 2.735822 2.324384 1.985567 2.426152 1.985197 2.523978 2.563331 2.622575 2.463703 2.215689 2.356987 2.824517 2.584223 2.386854 2.415673 2.670168 2.548875 2.720592 2.613728 2.582593 2.694957 2.674769 2.628124 2.417389 2.742234 2.655965 2.742496 2.732626 2.616521 2.734679 2.749285 2.792449 2.803983 2.896178 2.916205 2.816102 2.834842 2.877790 2.881684 2.768993 2.915930 2.862311 2.868911 3.006944 2.941531 2.794976 2.735081 2.884363 2.928988 2.643057 2.932493 2.681866 2.694880 2.682996 2.843532 2.821240 2.760327 2.679703 2.953127 3.050473 2.805686 2.847164 2.709802 2.961072 3.065308 3.501817 3.335376 3.048453 2.943692 4.647651 3.956835 5.055297 5.090318 5.196253 5.218656 5.308161 5.365357 5.375063 57.408561 57.409246 57.402352 57.400184 57.400349 57.391385 57.407975 57.409735 57.407047 57.406509 57.403236 57.398590 57.393856 57.380387 57.386919 57.395355 57.398035 57.383284 57.381223 80.066717 80.073289 105.852034 105.849748 105.846385 105.843910 105.843183 105.845547 105.839566 105.838643 1.437765751534D+03 PT11656.500S 2018-03-13T13:29:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O N N 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 -0.247701 -0.266745 -0.254638 -0.174773 -0.200631 -0.251214 -0.188252 -0.187602 -0.419952 0.036275 -0.162579 -0.574931 0.202090 0.243100 0.307180 -0.503969 0.386660 0.480254 -0.381141 -0.281567 -0.408496 -0.363039 0.342929 -0.329386 -0.357062 -0.228013 -0.240372 -0.236584 -0.507116 0.305201 0.281439 0.273355 0.336491 0.243286 0.224727 0.279096 0.307394 0.239810 0.282707 0.287709 0.285761 0.231869 0.233550 0.234363 0.243509 0.235974 0.241031 0.00000 -18.79589 -18.78164 -18.75995 -14.21118 -14.05252 -10.06464 -10.05985 -10.05010 -10.00815 -9.98501 -9.97956 -9.96521 -9.96445 -9.94612 -9.94572 -9.94174 -9.94132 -9.93955 -9.92469 -9.91695 -9.91686 -9.91611 -9.91481 -9.91268 -1.10904 -1.04815 -1.02885 -1.01806 -0.97748 -0.95359 -0.95117 -0.93764 -0.87922 -0.82499 -0.78730 -0.75961 -0.74649 -0.71743 -0.71256 -0.69359 -0.68333 -0.66856 -0.64598 -0.62337 -0.59928 -0.58068 -0.56247 -0.55639 -0.54368 -0.53787 -0.52323 -0.51325 -0.49426 -0.48580 -0.47183 -0.46870 -0.46747 -0.46589 -0.45359 -0.44665 -0.44004 -0.43207 -0.43118 -0.42608 -0.42495 -0.42210 -0.41814 -0.41242 -0.40789 -0.40128 -0.39967 -0.39054 -0.38672 -0.38305 -0.37537 -0.37134 -0.36615 -0.36058 -0.34952 -0.34174 -0.33546 -0.33241 -0.32229 -0.32194 -0.32007 -0.31834 -0.30365 -0.27636 -0.27043 -0.26814 -0.26146 -0.26026 -0.25666 -0.25259 -0.24700 -0.24427 -0.23882 -0.23810 -0.23531 -0.23236 -0.13927 -0.08646 -0.07137 -0.06539 -0.05749 -0.04686 -0.04065 -0.01894 0.02524 0.03749 0.04526 0.05487 0.06277 0.07457 0.07535 0.08827 0.08881 0.09316 0.09672 0.10284 0.11450 0.12287 0.12667 0.12928 0.13096 0.13365 0.13526 0.13952 0.14363 0.14852 0.15202 0.15369 0.15494 0.15685 0.16243 0.16738 0.17445 0.17676 0.17940 0.18204 0.18839 0.19949 0.20615 0.21418 0.21765 0.21964 0.22560 0.22957 0.23620 0.24235 0.24862 0.25673 0.25910 0.26516 0.27164 0.27302 0.27525 0.28074 0.29309 0.29604 0.29962 0.30657 0.30795 0.31216 0.31384 0.31759 0.32293 0.32724 0.33104 0.33546 0.34308 0.34621 0.35041 0.35254 0.35519 0.36056 0.36126 0.37135 0.37423 0.37615 0.37697 0.38838 0.39210 0.39312 0.39635 0.40036 0.40687 0.40971 0.41861 0.42653 0.43321 0.43769 0.44079 0.44577 0.45837 0.46132 0.46767 0.47373 0.47696 0.48213 0.48946 0.49590 0.50719 0.51313 0.52516 0.53030 0.53596 0.56262 0.57781 0.58715 0.59389 0.59528 0.59975 0.60910 0.61685 0.62460 0.62755 0.63856 0.65597 0.66234 0.66633 0.67328 0.67799 0.68703 0.69606 0.71425 0.72565 0.73154 0.73835 0.75219 0.75523 0.77281 0.77666 0.78973 0.80123 0.81229 0.81315 0.82032 0.83161 0.84051 0.84390 0.85055 0.86065 0.87927 0.88493 0.89365 0.90290 0.90509 0.92121 0.92924 0.94491 0.94717 0.95330 0.96497 0.97916 0.99552 1.00169 1.02064 1.02132 1.02898 1.03837 1.04366 1.06375 1.07061 1.09255 1.10079 1.11157 1.12792 1.14905 1.16207 1.17405 1.18651 1.21002 1.22480 1.25247 1.27061 1.31050 1.33273 1.35225 1.36981 1.38867 1.43957 1.47637 1.53728 1.55109 1.64349 1.66743 1.67938 1.72383 1.74001 1.74184 1.76466 22.24038 22.28915 22.34447 22.37970 22.41668 22.49383 22.49793 22.51210 22.54111 22.54433 22.57074 22.58660 22.58743 22.63452 22.64476 22.66386 22.67825 22.73720 22.76608 31.34350 31.47292 41.44705 41.48305 41.49610 41.50912 41.51466 41.52782 41.54947 41.55481 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85931 0.94889 0.89284 1.09420 1.15677 1.19070 0.28863 0.35635 0.34051 1.13241 0.85930 0.95061 0.89277 1.08719 1.15348 1.17229 0.30587 0.34996 0.38379 1.13241 0.85926 0.95341 0.89342 1.19095 0.98753 1.23446 0.40294 0.15794 0.44792 1.13253 0.85912 0.97752 0.85539 1.21135 1.10231 1.06520 0.37462 0.39019 0.24492 1.13254 0.85915 0.97651 0.86365 1.06150 1.28281 1.03011 0.26438 0.43671 0.33081 1.13251 0.85920 0.97169 0.85725 1.19635 1.16549 1.02385 0.43192 0.42484 0.22699 1.13276 0.85882 0.99126 0.93046 1.30964 1.02347 0.95239 0.43634 0.32930 0.24544 1.13276 0.85882 0.99132 0.93037 1.10223 1.15410 1.02924 0.32376 0.39950 0.28647 1.15909 0.83122 0.81925 0.70860 1.04391 1.10081 0.98357 0.27225 0.32507 0.15630 1.15967 0.83046 0.89487 0.64642 0.99272 0.96966 0.94565 0.18859 0.25277 0.09556 1.17430 0.81405 0.72934 0.62704 0.80630 0.83710 0.97204 0.01723 0.02869 0.17430 1.17422 0.81414 0.72582 0.66381 0.91741 0.84893 0.93094 0.19507 0.08832 0.18052 1.17468 0.81383 0.80892 0.27118 0.87183 0.74436 0.80092 0.06313 0.13804 0.07596 1.17466 0.81400 0.80800 0.24202 0.84356 0.82148 0.76557 0.09225 0.02431 0.14421 1.17452 0.81433 0.80145 0.13002 0.81250 0.79903 0.85779 0.09661 0.11501 0.08546 1.17441 0.81407 0.74321 0.71723 0.78645 0.87158 0.93293 0.06629 0.15553 0.21686 1.17449 0.81398 0.77978 0.31611 0.76494 0.81062 0.94298 -0.01013 0.08149 -0.06239 1.17439 0.81404 0.75823 0.36623 0.86988 0.83701 0.88223 -0.07764 0.02900 -0.12060 1.17435 0.81407 0.75137 0.57558 0.91499 0.81422 0.89666 0.12413 0.16120 0.14967 1.17435 0.81409 0.75245 0.55128 0.87508 0.83557 0.91869 -0.00118 0.19534 0.16199 1.17441 0.81406 0.75500 0.54558 0.88427 0.84109 0.87992 0.08279 0.22230 0.18248 1.17441 0.81403 0.75526 0.56294 0.89840 0.82193 0.88501 0.13056 0.14092 0.18574 1.17439 0.81401 0.76813 0.36349 0.79954 0.84235 0.93505 -0.03361 0.10551 -0.14972 1.17439 0.81407 0.75680 0.55192 0.88165 0.81852 0.91364 0.08458 0.19244 0.13966 1.17439 0.81402 0.75509 0.57880 0.91672 0.79472 0.90035 0.14159 0.15616 0.11563 1.17442 0.81416 0.75597 0.52117 0.89179 0.82785 0.88443 0.11453 0.11232 0.12894 1.17442 0.81415 0.75616 0.52117 0.87965 0.83885 0.88508 0.02399 0.19895 0.13565 1.17443 0.81417 0.75717 0.53216 0.89774 0.83251 0.86762 0.15131 0.16395 0.04077 1.17437 0.81431 0.75217 0.67835 0.86535 0.81349 0.94959 0.13888 0.13681 0.18171 0.50276 0.18601 0.50441 0.21363 0.50245 0.23266 0.48642 0.17673 0.50844 0.24572 0.51481 0.25989 0.50884 0.21475 0.50458 0.18621 0.51570 0.24996 0.51187 0.21886 0.50601 0.20252 0.50579 0.20563 0.51581 0.25539 0.51564 0.25474 0.51566 0.25322 0.50954 0.24419 0.51247 0.24868 0.50941 0.24367 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 O O O O O O O O N N 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 -0.260504 -0.287662 -0.260242 -0.213161 -0.238171 -0.290104 -0.209889 -0.208569 -0.400079 0.023628 -0.180385 -0.539181 0.237158 0.269955 0.313267 -0.478541 0.388120 0.467225 -0.376237 -0.277657 -0.381903 -0.369217 0.380862 -0.327679 -0.347453 -0.225580 -0.228068 -0.231827 -0.505037 0.311231 0.281960 0.264887 0.336848 0.245847 0.225294 0.276405 0.309212 0.234343 0.269272 0.291476 0.288579 0.228796 0.229619 0.231129 0.246267 0.238849 0.246919 0.00000 -2.63121297e+00 -1.69727802e+00 -7.01515987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6879 -4.3141 -1.7831 8.1559 -201.0418 -153.6057 -165.7563 -24.8642 -0.7806 -4.6497 -27.5739 19.8623 7.7116 -24.8642 -0.7806 -4.6497 -601.7170 -193.1365 -37.7620 -81.5514 -227.8036 -99.5458 -27.4817 -2.6307 -18.7444 0.9781 -21946.4013 -4442.1519 -1035.1323 -2408.4287 -657.0434 -1636.6416 -438.9285 -479.0356 -334.2077 -4855.1181 -3416.2671 -1089.7938 -464.0092 -285.7777 -368.0510 0 -1444.2919919 7.282E-9 2.653E-5 -20.5005115,14.7671219,5.7333896,-18.4858896,-0.5803758,-3.4569258 C01 [X(C19H18N2O8)] -2.631213 -1.697278 -0.701516 @ 0.000021915 0.000055053 0.000013894 0.000014032 -0.000030793 -0.000032442 -0.000011402 0.000075166 -0.000012561 -0.000020072 -0.000008106 -0.000034556 0.000089332 0.000049389 0.000041291 0.000003363 -0.000013783 0.000007881 0.000007555 0.000030990 0.000053364 0.000037623 -0.000005030 -0.000045110 -0.000004174 -0.000032478 -0.000019406 -0.000049053 -0.000031504 -0.000013325 -0.000051828 0.000022783 0.000036346 0.000034005 0.000000086 -0.000012407 0.000030321 -0.000011017 0.000054938 -0.000094578 -0.000149360 -0.000027533 0.000018478 0.000048473 0.000013011 0.000002610 0.000018440 0.000019248 -0.000035554 -0.000020371 0.000017222 -0.000019404 0.000016887 -0.000040244 0.000026358 0.000015038 0.000007210 0.000012084 -0.000003583 -0.000002289 0.000013689 0.000006722 0.000009109 0.000013909 -0.000003876 0.000021243 0.000039021 0.000023696 0.000004327 -0.000032295 -0.000018144 -0.000007471 -0.000022695 -0.000021538 -0.000006666 -0.000006333 -0.000004300 -0.000004037 0.000003608 -0.000009790 0.000015085 -0.000014028 -0.000000554 -0.000014260 0.000012786 -0.000015108 0.000007246 0.000012724 0.000001172 -0.000045954 -0.000005463 0.000003979 -0.000004074 -0.000007811 0.000000109 0.000001692 0.000003344 -0.000003857 -0.000002049 -0.000006591 0.000003799 -0.000000286 0.000000576 -0.000007603 0.000004791 -0.000001870 0.000000430 0.000001699 -0.000000924 0.000001698 -0.000010520 -0.000002927 0.000007571 -0.000006238 0.000000357 0.000003786 0.000002154 0.000000396 0.000003059 0.000004317 0.000003941 -0.000002907 -0.000003930 -0.000005040 0.000001451 -0.000007619 -0.000000243 -0.000000645 0.000004484 -0.000007187 -0.000001512 -0.000002286 -0.000005933 0.000003613 0.000013898 -0.000003199 -0.000000075 0.000002054 0.000006577 0.000002543 -0.000001245 384.21189999999973 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000273301 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H18N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.21189999999973 0 1 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29963.inp" -scrdir="/scratch/" chk=000273301-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 000273301 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000050 0.091025 0.025219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2537.4993772678 326 768 326 105 105 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 47 47 47 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 0 384.21189999999973 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902053 0.000000 5.264821 6.921797 0.000000 2.359039 5.158936 4.508483 0.000000 3.335966 6.483540 2.329779 3.308030 0.000000 3.998490 2.364634 5.996450 5.067399 5.237013 0.000000 6.357514 10.371523 10.941899 7.672359 8.673372 9.617353 0.000000 6.414483 10.554049 10.551110 7.022253 8.453312 10.113185 2.281735 0.000000 3.190581 2.265146 4.874499 3.138426 4.297963 2.351635 9.319514 9.275018 0.000000 5.676942 9.829497 10.118273 6.687010 7.918240 9.217643 1.292232 1.291991 8.628054 0.000000 2.402835 3.664474 3.747834 2.471893 2.841773 2.900438 8.759055 8.682675 1.467372 8.039763 0.000000 3.648290 4.600200 2.397375 2.950653 2.466936 3.981397 9.888276 9.612185 2.488113 9.084846 1.543988 0.000000 1.402380 4.512631 4.333193 1.247416 2.850097 3.993130 7.497426 7.224248 2.439024 6.671427 1.539053 2.530102 0.000000 3.879972 5.989993 1.388044 3.367528 1.254269 4.980199 9.686424 9.389031 3.826786 8.888544 2.526383 1.519119 3.009817 0.000000 3.851832 1.401594 5.832827 4.394483 5.223842 1.257757 9.670691 9.912320 1.383922 9.135909 2.491455 3.562447 3.523633 4.819639 0.000000 6.035218 1.506779 8.099288 6.596537 7.672440 2.799746 11.141584 11.554573 3.652730 10.739007 4.938972 5.875831 5.850064 7.208263 2.458981 0.000000 1.419787 6.013317 6.314196 2.957429 4.216449 5.252433 5.003224 5.002127 4.476509 4.264242 3.781354 4.920814 2.508009 4.966780 5.105346 7.099461 0.000000 7.083350 2.496285 8.220884 7.476646 8.178097 3.454791 12.508386 12.901108 4.372466 12.088652 5.585746 6.204994 6.742034 7.543630 3.258135 1.512688 8.272164 0.000000 2.362945 6.556507 7.323935 4.336799 5.116422 5.540126 4.176206 4.801809 5.328408 3.774956 4.718319 5.972458 3.705370 5.969316 5.648173 7.413299 1.415857 8.645318 0.000000 2.522755 6.860501 6.667228 2.903946 4.695369 6.421628 4.815346 4.185318 5.238397 3.787094 4.557284 5.455787 3.057109 5.423940 6.080481 8.065280 1.417670 9.244610 2.473429 0.000000 8.168852 3.346110 8.990091 8.257496 9.178446 4.769486 13.607644 13.869907 5.257123 13.129943 6.558189 7.013265 7.680868 8.428232 4.354365 2.543931 9.339424 1.418197 9.810822 10.195841 0.000000 7.270563 3.350293 7.900241 7.846364 7.956940 3.347336 12.830699 13.339986 4.719867 12.462477 5.660794 6.146806 6.983442 7.325375 3.578011 2.544689 8.540243 1.419329 8.843184 9.619846 2.447267 0.000000 4.196894 8.455514 8.749886 5.302033 6.556192 7.804402 2.378339 2.379341 7.171365 1.480807 6.560209 7.626655 5.207500 7.484807 7.707415 9.415254 2.783437 10.724592 2.423072 2.437769 11.776518 11.071173 0.000000 3.671761 7.799179 8.497166 5.350863 6.239811 6.892267 2.773374 3.652777 6.652475 2.494253 6.065629 7.269113 4.927204 7.175991 6.980973 8.616741 2.438460 9.911544 1.403599 2.854851 11.054991 10.160133 1.413903 0.000000 3.771485 8.056495 7.938608 4.271366 5.897749 7.617656 3.650779 2.776902 6.580383 2.493699 5.940320 6.851211 4.457956 6.728791 7.334606 9.183592 2.428958 10.438965 2.831812 1.408687 11.399316 10.843250 1.411021 2.469219 0.000000 9.258229 4.587800 9.422809 9.266559 9.892287 5.721989 14.883400 15.141319 6.258616 14.398377 7.450072 7.682711 8.695708 9.043131 5.420444 3.843948 10.497718 2.458102 10.994862 11.364310 1.412521 2.828218 13.017580 12.279108 12.612630 0.000000 8.475018 4.589432 8.388099 8.901205 8.769479 4.602165 14.175704 14.656702 5.813301 13.791621 6.672345 6.899504 8.085164 8.023924 4.817379 3.842787 9.792481 2.456223 10.139761 10.849628 2.823926 1.412409 12.382254 11.479083 12.111566 2.448294 0.000000 9.396638 5.099398 9.141551 9.561765 9.706016 5.654537 15.148362 15.509755 6.501714 14.706632 7.502078 7.632140 8.878838 8.858211 5.614722 4.352361 10.704116 2.839677 11.145025 11.665140 2.447903 2.450488 13.297797 12.474198 12.942455 1.414574 1.414872 0.000000 6.046376 8.309270 1.486836 5.433269 2.745997 7.187893 11.150549 10.735370 6.215873 10.348327 4.957374 3.775694 5.306051 2.436197 7.149202 9.462354 6.905186 9.602555 7.830650 7.168572 10.420499 9.195183 9.074627 8.880519 8.302660 10.825646 9.650673 10.463109 0.000000 2.411213 3.886653 4.005151 3.312919 2.848539 2.410221 8.612941 8.804453 2.075727 8.030589 1.101572 2.193373 2.161670 2.778912 2.520685 4.920669 3.814769 5.546396 4.464223 4.847191 6.682579 5.410648 6.559316 5.857753 6.152908 7.544687 6.443652 7.441348 5.067539 0.000000 4.495081 4.463718 2.581602 3.994151 3.229530 3.809007 10.810125 10.642124 2.716426 10.062526 2.182337 1.103187 3.488455 2.159549 3.486362 5.585273 5.843224 5.656063 6.787594 6.486765 6.423628 5.446525 8.592523 8.131999 7.883344 6.937925 6.043045 6.765585 4.020806 2.554045 0.000000 4.097111 4.819997 2.718916 2.711910 3.099050 4.710176 10.174909 9.666254 2.776212 9.268501 2.190973 1.106971 2.764806 2.139816 4.032697 6.205704 5.234718 6.543874 6.436728 5.515762 7.173972 6.668113 7.840710 7.659947 6.905122 7.848853 7.388226 7.948867 4.093147 3.108927 1.780195 0.000000 3.718732 2.356987 5.213724 3.071338 4.837787 3.233658 9.640232 9.396914 1.021924 8.862419 2.167948 2.851872 2.769895 4.270630 2.072185 3.858194 4.856095 4.568379 5.837835 5.385660 5.211759 5.143466 7.438888 7.080778 6.713339 6.235399 6.177320 6.663711 6.598452 3.007379 3.128368 2.730598 0.000000 5.779880 2.120233 8.227577 6.732684 7.568460 2.415253 10.616082 11.228835 3.884161 10.322143 4.971790 6.060705 5.838190 7.254338 2.543054 1.103292 6.795443 2.179128 6.915359 7.891235 3.417869 2.713727 9.024754 8.099550 8.946317 4.599775 4.101925 4.873323 9.505897 4.729220 5.818212 6.547821 4.316741 0.000000 6.552873 2.051422 8.942767 7.012405 8.462660 3.755973 11.282706 11.653464 4.293020 10.881722 5.660988 6.645489 6.385312 8.019514 3.263098 1.101040 7.482859 2.180473 7.785104 8.352550 2.695462 3.436114 9.623010 8.892431 9.393221 4.091404 4.611944 4.875047 10.326304 5.751252 6.441703 6.850607 4.297363 1.812339 0.000000 2.518847 6.199077 7.330589 4.793874 5.173625 4.909875 4.859047 5.785131 5.150744 4.673552 4.598441 5.926269 3.917298 5.977338 5.232073 6.894729 2.165797 8.083823 1.093169 3.449587 9.326695 8.173485 3.428678 2.183389 3.924417 10.478067 9.464984 10.541703 7.880721 4.118504 6.603795 6.540503 5.804956 6.275358 7.340834 0.000000 2.808322 6.779791 6.168530 2.230285 4.452052 6.556926 5.784383 4.847006 5.020416 4.668977 4.341508 5.014662 2.806861 5.019446 6.053275 8.103235 2.185698 9.202140 3.459905 1.089778 10.053184 9.619656 3.431488 3.944583 2.177602 11.177756 10.788667 11.517549 6.715972 4.853014 6.087745 4.882587 5.012816 8.070116 8.387051 4.343886 0.000000 8.309850 3.415479 9.444229 8.258374 9.560397 5.259151 13.540196 13.709755 5.435902 13.029839 6.835738 7.355713 7.798964 8.827544 4.648984 2.747652 9.389373 2.179436 9.899706 10.144639 1.097034 3.441192 11.717650 11.081571 11.302316 2.177968 3.920959 3.441544 10.904020 7.083688 6.885628 7.386500 5.214836 3.739424 2.474925 9.501494 9.970776 0.000000 6.653918 3.410794 7.506267 7.500039 7.353302 2.664096 12.110203 12.731737 4.462156 11.799183 5.207968 5.806339 6.519176 6.849599 3.254421 2.740622 7.912963 2.175001 8.111684 9.079538 3.437094 1.095913 10.415444 9.429788 10.273993 3.924070 2.183775 3.446713 8.720236 4.769994 5.166502 6.477651 5.079651 2.506624 3.760311 7.370025 9.167824 4.341781 0.000000 4.548139 8.414844 9.351308 6.387799 7.066785 7.391715 2.430938 3.976836 7.438175 2.694026 6.893880 8.142144 5.872856 8.033361 7.611482 9.086185 3.441627 10.392755 2.185607 3.947028 11.580730 10.595015 2.172647 1.092555 3.449521 12.808293 11.923488 12.966592 9.694038 6.564039 8.946017 8.606803 7.926984 8.465562 9.349157 2.548941 5.036804 11.631142 9.813926 0.000000 4.691745 8.832952 8.449286 4.754271 6.533898 8.553314 3.971940 2.430121 7.327905 2.689223 6.702841 7.482559 5.176168 7.325921 8.177305 10.016110 3.431699 11.265605 3.924396 2.182902 12.155496 11.726356 2.167231 3.448291 1.092998 13.368149 12.978417 13.751723 8.752191 7.025035 8.549907 7.404884 7.347638 9.851344 10.174987 5.017208 2.528861 12.001044 11.205968 4.333676 0.000000 10.137180 5.399653 10.167132 9.980960 10.751220 6.737258 15.743304 15.920018 7.073531 15.223808 8.301835 8.461412 9.504983 9.849994 6.333513 4.720482 11.355899 3.449360 11.905072 12.151230 2.177935 3.923890 13.853929 13.171959 13.396879 1.095680 3.441894 2.180153 11.585057 8.482786 7.722224 8.520075 6.929318 5.548743 4.789094 11.434375 11.909109 2.507206 5.019742 13.726442 14.106480 0.000000 8.837637 5.402488 8.404649 9.372048 8.853128 4.986316 14.537828 15.093639 6.363227 14.191710 7.029748 7.163260 8.494347 8.132007 5.399315 4.719321 10.176113 3.447323 10.471272 11.285266 3.919588 2.176185 12.778379 11.821988 12.549386 3.441540 1.095669 2.179940 9.564628 6.678987 6.245077 7.754082 6.836482 4.806391 5.566605 9.740424 11.254135 5.016621 2.514593 12.229843 13.445039 4.347891 0.000000 10.360553 6.160725 9.699822 10.463236 10.444906 6.635254 16.185698 16.537573 7.452353 15.738136 8.384170 8.379199 9.800596 9.546391 6.627024 5.448235 11.692751 3.935550 12.150303 12.646963 3.441158 3.443475 14.318479 13.493378 13.943979 2.180478 2.181482 1.095875 10.977013 8.318788 7.445175 8.682542 7.603912 5.949116 5.950945 11.537654 12.470374 4.346858 4.353320 13.987768 14.746327 2.511744 2.512443 0.000000 6.027700 8.470743 2.133812 5.845368 2.733590 7.064752 10.950089 10.739358 6.433942 10.253585 5.111997 4.140458 5.511923 2.734241 7.217078 9.522287 6.876058 9.668935 7.630547 7.293275 10.593876 9.143238 8.996218 8.674487 8.378729 10.999182 9.608591 10.537306 1.102501 4.982891 4.323857 4.695980 6.964300 9.444900 10.439464 7.574847 6.997841 11.147669 8.559948 9.397106 8.916607 11.825115 9.430663 11.052488 0.000000 7.066758 8.942111 2.059865 6.299116 3.808589 7.920226 12.231432 11.758772 6.931996 11.409705 5.783261 4.455332 6.239489 3.310374 7.850121 10.069749 7.960340 10.072709 8.912381 8.187883 10.796917 9.622072 10.142593 9.971005 9.329773 11.078525 9.935844 10.668191 1.098323 5.938855 4.516136 4.653920 7.249547 10.181152 10.944040 8.951625 7.672949 11.305663 9.221857 10.790794 9.735524 11.781133 9.805291 11.087584 1.817046 0.000000 5.922711 8.688174 2.133122 5.149787 2.731246 7.660958 10.613960 10.037578 6.493393 9.752080 5.180068 4.117422 5.206275 2.725265 7.542436 9.928223 6.591064 10.202945 7.572190 6.661080 11.022614 9.906320 8.547293 8.505397 7.705234 11.522474 10.458531 11.257107 1.102549 5.388626 4.607323 4.277001 6.802098 9.971668 10.728384 7.766418 6.158112 11.424271 9.424859 9.357797 8.052902 12.270257 10.441412 11.824128 1.798983 1.817233 0.000000 C19H18N2O8 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 0 384.21189999999973 AuxInfo=1/0/N:29,28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,10,5,4,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:47OOOO1O1O1O1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;s1s4s11;s3s5s12;s2s6s9;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s3;s11;s12;s12;s9;s16;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2167163 0.0620298 0.0512621 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= 22155 NPrTT= 115144 LenC2= 15964 LenP2D= 47727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 291 291 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1443.61620672782 -1443.68196622261 -0.065759494794 -1437.24445763214 6.437508590474 -1443.76702786025 -6.522570228116 -1444.08041233261 -0.313384472353 -1444.05496223416 0.025450098452 -1444.22999283958 -0.175030605429 -1444.28643645280 -0.056443613211 -1444.27820024516 0.008236207636 -1444.28674680878 -0.008546563626 -1444.29181819987 -0.005071391081 -1444.29185646242 -0.000038262552 -1444.29188672375 -0.000030261330 -1444.29187592326 0.000010800484 -1444.29189280533 -0.000016882070 -1444.29189183202 0.000000973312 -1444.29189165277 0.000000179251 -1444.29189471389 -0.000003061115 -1444.29189486018 -0.000000146290 -1444.29189486158 -0.000000001406 -1444.29189486173 -0.000000000145 -1444.29189486171 0.000000000011 -1444.29189486 22 1.437766257908e+03 -8.452626576321e+03 3.033069046284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 939524096 MDV= 939305419 LenX= 939305419 LenY= 939198702 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523296 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= 580000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 7.08D+02 1.52D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.88D+02 4.46D+00. 141 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.25D+00 9.93D-02. 141 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 1.56D-03 3.85D-03. 118 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 3.32D-07 5.46D-05. 21 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 3.08D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.04D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 706 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.888 -39.371 216.149 -4.040 10.338 204.869 584.094 -93.183 358.215 0.743 64.863 500.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6640.800S 2018-03-13T13:57:45.000+01:00 -18.84787 -18.82703 -18.81038 -18.79989 -18.79987 -18.79587 -18.78165 -18.75994 -14.21118 -14.05254 -10.06464 -10.05985 -10.05010 -10.00813 -9.98501 -9.97955 -9.96521 -9.96444 -9.94611 -9.94571 -9.94173 -9.94132 -9.93954 -9.92468 -9.91694 -9.91685 -9.91610 -9.91480 -9.91267 -1.10904 -1.04815 -1.02885 -1.01806 -0.97747 -0.95359 -0.95117 -0.93764 -0.87923 -0.82498 -0.78729 -0.75961 -0.74649 -0.71743 -0.71256 -0.69359 -0.68333 -0.66856 -0.64598 -0.62336 -0.59928 -0.58068 -0.56247 -0.55638 -0.54368 -0.53786 -0.52323 -0.51324 -0.49426 -0.48580 -0.47182 -0.46870 -0.46746 -0.46588 -0.45359 -0.44665 -0.44004 -0.43207 -0.43118 -0.42608 -0.42495 -0.42210 -0.41814 -0.41242 -0.40789 -0.40128 -0.39967 -0.39054 -0.38672 -0.38306 -0.37537 -0.37134 -0.36615 -0.36058 -0.34952 -0.34174 -0.33545 -0.33240 -0.32229 -0.32194 -0.32007 -0.31834 -0.30365 -0.27636 -0.27043 -0.26814 -0.26145 -0.26027 -0.25666 -0.25259 -0.24699 -0.24427 -0.23882 -0.23810 -0.23531 -0.23236 -0.13927 -0.08646 -0.07136 -0.06539 -0.05749 -0.04684 -0.04064 -0.01893 0.02524 0.03751 0.04526 0.05488 0.06278 0.07457 0.07535 0.08827 0.08883 0.09317 0.09672 0.10284 0.11451 0.12287 0.12667 0.12929 0.13098 0.13366 0.13527 0.13954 0.14363 0.14854 0.15204 0.15370 0.15494 0.15688 0.16243 0.16739 0.17446 0.17679 0.17941 0.18206 0.18839 0.19951 0.20616 0.21417 0.21766 0.21969 0.22561 0.22959 0.23625 0.24241 0.24866 0.25676 0.25912 0.26519 0.27165 0.27302 0.27530 0.28074 0.29311 0.29612 0.29966 0.30661 0.30797 0.31217 0.31390 0.31766 0.32298 0.32728 0.33103 0.33549 0.34310 0.34624 0.35045 0.35258 0.35521 0.36056 0.36126 0.37135 0.37427 0.37619 0.37701 0.38840 0.39217 0.39313 0.39641 0.40042 0.40689 0.40974 0.41864 0.42655 0.43323 0.43767 0.44080 0.44579 0.45841 0.46135 0.46767 0.47375 0.47696 0.48215 0.48942 0.49587 0.50717 0.51314 0.52513 0.53029 0.53598 0.56264 0.57779 0.58717 0.59389 0.59529 0.59976 0.60910 0.61686 0.62461 0.62763 0.63857 0.65585 0.66235 0.66633 0.67329 0.67800 0.68705 0.69609 0.71423 0.72569 0.73154 0.73835 0.75218 0.75518 0.77287 0.77665 0.78987 0.80123 0.81230 0.81315 0.82034 0.83164 0.84051 0.84394 0.85055 0.86065 0.87926 0.88492 0.89366 0.90292 0.90511 0.92122 0.92921 0.94490 0.94718 0.95329 0.96499 0.97918 0.99551 1.00173 1.02065 1.02126 1.02903 1.03838 1.04366 1.06382 1.07063 1.09264 1.10081 1.11158 1.12792 1.14904 1.16207 1.17403 1.18652 1.21001 1.22481 1.25248 1.27067 1.31052 1.33277 1.35227 1.36983 1.38867 1.43958 1.47638 1.53727 1.55107 1.64348 1.66743 1.67937 1.72385 1.74009 1.74182 1.76467 22.24038 22.28916 22.34447 22.37970 22.41668 22.49384 22.49794 22.51211 22.54112 22.54433 22.57075 22.58661 22.58744 22.63452 22.64477 22.66387 22.67826 22.73721 22.76609 31.34350 31.47290 41.44705 41.48306 41.49611 41.50912 41.51466 41.52783 41.54947 41.55482 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 O O O O O O O O N N 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 -0.260652 -0.287728 -0.260241 -0.213229 -0.238143 -0.290193 -0.209892 -0.208573 -0.400032 0.023588 -0.180312 -0.539289 0.237309 0.269923 0.313287 -0.478390 0.388236 0.467237 -0.376284 -0.277577 -0.381931 -0.368871 0.380950 -0.327711 -0.347513 -0.225545 -0.228061 -0.231903 -0.505044 0.311286 0.281978 0.264908 0.336867 0.245774 0.225282 0.276423 0.309110 0.234325 0.269009 0.291498 0.288566 0.228769 0.229581 0.231163 0.246262 0.238850 0.246934 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 29 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.260652 -0.287728 -0.260241 -0.213229 -0.238143 -0.290193 -0.209892 -0.208573 -0.063165 0.023588 0.130974 0.007598 0.237309 0.269923 0.313287 -0.007334 0.388236 0.467237 -0.099860 0.031532 -0.147606 -0.099862 0.380950 -0.036213 -0.058947 0.003224 0.001520 -0.000741 0.227002 0.00000 -2.88801277e+00 1.34553562e+00 3.79542921e-01 3.58888207e+02 -3.93705070e+01 2.16148742e+02 -4.04041996e+00 1.03383274e+01 2.04868501e+02 -6.4986 -3.0327 -0.0004 0.0006 0.0010 0.9214 5.8292 10.7727 17.2799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3604 10.2641 17.2640 20.6986 25.4954 32.3427 42.1603 43.2024 65.1595 69.3905 74.2139 81.3980 91.7345 100.2454 137.8860 141.8004 152.3267 182.5459 194.7754 200.4593 212.0112 237.8580 252.3633 287.6982 304.2440 320.3029 326.5937 339.5816 365.5648 389.4392 403.8306 415.5768 458.0147 486.5931 500.2204 506.8213 518.8323 548.6078 589.5818 594.5632 612.4774 617.4480 622.2392 640.9630 659.7256 665.1390 694.8774 697.6031 705.6636 720.2946 734.0385 744.9627 759.6220 798.4633 816.1624 836.4079 844.8175 845.2302 857.9659 869.3623 873.9560 934.8009 948.1828 955.8050 978.0410 982.7240 988.8486 990.4282 999.6682 1000.9314 1001.1009 1010.3554 1026.8273 1068.4452 1091.0788 1093.5034 1102.5434 1110.8277 1114.3579 1118.6181 1150.2188 1154.0048 1163.5560 1173.9292 1177.9773 1188.9471 1195.2580 1217.4487 1222.1976 1222.6749 1236.5246 1289.5682 1291.0645 1329.4132 1338.2563 1347.3242 1355.8565 1361.9928 1385.8470 1403.1856 1423.6178 1424.2110 1430.4301 1442.7780 1453.8392 1461.0180 1462.9184 1470.2163 1482.0202 1484.8362 1590.9662 1594.7264 1607.6681 1614.7077 1632.5554 1643.9696 1654.7185 3009.3001 3012.0778 3039.3191 3078.9010 3090.5353 3113.3273 3113.6719 3121.5665 3129.1310 3140.8685 3151.7442 3156.6518 3165.9670 3173.7412 3181.6366 3192.9901 3216.1026 3554.4353 7.4452 5.5370 5.7264 5.2405 4.4401 5.7725 6.6120 6.0017 5.2848 7.4733 6.2976 3.1238 1.5913 6.5975 7.2994 4.9214 6.9547 4.4363 7.6113 3.7426 7.8308 6.3829 6.1740 5.8852 4.9928 7.2216 4.2982 6.2376 2.7176 7.1193 2.8120 3.0065 4.1730 3.7869 3.5106 6.7335 4.8786 3.1045 1.4581 2.6397 6.7029 6.2593 6.6877 7.0448 5.4792 4.7599 5.6159 5.6886 1.9995 6.8596 4.8872 8.2861 2.1749 7.5290 3.5087 5.2753 2.7822 1.7025 1.2546 4.5883 1.6000 1.5339 4.5766 3.6863 2.1657 1.4484 1.3309 5.5192 1.3810 2.8650 1.3371 2.9519 2.2126 5.2883 1.5132 3.1705 3.7684 1.3500 1.2791 2.7241 1.4467 1.8679 3.3637 1.0541 1.4762 1.1240 2.1762 1.9709 2.9160 6.0287 1.1612 1.3957 1.2814 1.2607 1.4882 1.3294 1.5357 8.0513 8.1201 11.0672 3.9027 1.2080 1.0870 2.1746 1.0496 1.1307 1.0510 2.3594 1.9241 2.2346 7.2895 6.0981 7.1102 6.0874 8.9675 10.2065 9.2226 1.0317 1.0610 1.0586 1.0914 1.0917 1.1074 1.1050 1.0867 1.0874 1.0921 1.0965 1.1051 1.1017 1.0896 1.0913 1.0972 1.0953 1.0774 0.0001 0.0003 0.0010 0.0013 0.0017 0.0036 0.0069 0.0066 0.0132 0.0212 0.0204 0.0122 0.0079 0.0391 0.0818 0.0583 0.0951 0.0871 0.1701 0.0886 0.2074 0.2128 0.2317 0.2870 0.2723 0.4365 0.2701 0.4238 0.2140 0.6362 0.2702 0.3059 0.5158 0.5283 0.5176 1.0191 0.7737 0.5505 0.2986 0.5498 1.4815 1.4060 1.5256 1.7052 1.4050 1.2407 1.5977 1.6311 0.5866 2.0969 1.5515 2.7094 0.7394 2.8281 1.3770 2.1744 1.1700 0.7166 0.5441 2.0432 0.7200 0.7898 2.4243 1.9842 1.2206 0.8241 0.7667 3.1899 0.8131 1.6911 0.7895 1.7754 1.3745 3.5569 1.0614 2.2337 2.6990 0.9815 0.9358 2.0083 1.1277 1.4656 2.6832 0.8559 1.2069 0.9361 1.8318 1.7211 2.5663 5.3100 1.0461 1.3675 1.2585 1.3128 1.5703 1.4219 1.6634 8.7997 9.1884 12.8387 4.6602 1.4436 1.3104 2.6671 1.3071 1.4220 1.3252 3.0048 2.4899 2.9027 10.8711 9.1373 10.8275 9.3513 14.0818 16.2523 14.8782 5.5047 5.6717 5.7615 6.0956 6.1434 6.3244 6.3116 6.2391 6.2729 6.3475 6.4174 6.4882 6.5059 6.4666 6.5090 6.5905 6.6750 8.0201 0.1313 0.1641 0.4109 0.0644 0.1538 1.6106 0.4869 3.0217 2.1341 0.3452 4.8252 0.4617 0.2933 3.7066 0.8285 0.2241 0.6324 5.1139 0.3258 8.1645 5.3956 1.4533 22.9339 6.2286 43.8929 0.5689 0.7389 5.2820 28.4224 3.8569 0.0810 0.0419 15.1504 4.0717 7.4606 1.7650 15.2416 1.9506 146.7709 21.7390 1.8107 0.7905 8.2017 18.6158 2.9713 21.0209 0.7414 16.2481 67.9295 23.3949 6.7648 9.3698 70.1981 24.0526 9.1736 17.8929 3.0837 4.8242 0.4890 44.3727 91.2412 27.1896 132.5244 88.0942 127.0793 20.6476 0.2926 2.1181 0.2991 5.6280 0.5420 15.1010 4.0693 230.0722 8.3462 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