Gaussian 09 GINC-KIMIK2031 CBGUSER 000183757 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 360.23179999999974 0 1 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23869.inp" -scrdir="/scratch/" chk=000183757.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 000183757 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 19 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 28 13 14 17 18 21 41 22 42 8 9 13 10 14 17 19 18 20 13 15 21 14 16 22 17 23 18 24 29 30 31 32 33 34 25 26 27 35 28 36 27 37 28 38 39 40 1.2291 1.2088 1.2113 1.2098 1.3456 1.0428 1.3618 0.9938 1.4745 1.3496 1.493 1.3464 1.5098 1.5137 1.4836 1.5086 1.4852 1.4678 1.4174 1.4087 1.4883 1.4102 1.4062 1.5016 1.3823 1.5045 1.3902 1.1094 1.1034 1.0991 1.0992 1.1047 1.1035 1.4255 1.4151 1.4195 1.0933 1.4084 1.0928 1.3768 1.0902 1.3866 1.087 1.0926 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 8 8 9 7 7 10 7 7 17 8 8 18 13 13 15 14 14 16 1 1 7 2 2 8 11 11 17 12 12 18 3 3 9 4 4 10 9 9 9 29 29 30 10 10 10 32 32 33 5 5 11 6 6 12 15 15 27 16 16 28 21 21 27 22 22 28 23 23 25 24 24 26 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 41 42 9 13 13 10 14 14 17 19 19 18 20 20 15 21 21 16 22 22 7 11 11 8 12 12 17 23 23 18 24 24 9 15 15 10 16 16 29 30 31 30 31 31 32 33 34 33 34 34 11 25 25 12 26 26 27 35 35 28 36 36 27 37 37 28 38 38 25 39 39 26 40 40 112.4941 112.535 122.6546 115.2855 122.0496 122.7118 115.687 121.5959 121.2807 123.5362 115.1813 120.2598 124.2973 115.439 121.6203 120.3559 118.0223 120.3723 122.0377 117.5842 121.9506 120.2409 117.8077 121.9631 123.393 114.6279 119.5368 121.0163 119.4428 119.2248 121.4262 119.3491 121.222 121.5276 117.2483 122.2935 122.0384 115.665 110.0898 112.6725 112.4727 106.953 106.7603 107.567 112.4162 110.3173 112.2203 107.1325 107.2274 107.2469 123.5496 115.1938 121.2565 116.7308 121.5765 121.6864 120.0327 120.154 119.813 119.8268 119.8689 120.3033 118.9606 118.4997 122.5397 119.0 120.1831 120.8167 120.7057 118.89 120.4042 120.4685 119.4163 120.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 19 19 7 7 7 17 17 17 8 8 20 20 8 8 8 18 18 18 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 11 11 23 23 11 11 17 17 12 12 24 24 12 12 18 18 5 5 11 11 6 6 12 12 15 15 35 35 16 16 36 36 21 21 37 37 22 22 38 38 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 22 22 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 25 12 26 10 14 10 14 17 19 17 19 1 11 1 11 18 20 18 20 2 12 2 12 3 15 3 15 29 30 31 29 30 31 4 16 4 16 32 33 34 32 33 34 1 7 1 7 17 23 17 23 5 25 5 25 2 8 2 8 18 24 18 24 6 26 6 26 3 9 3 9 27 35 27 35 4 10 4 10 28 36 28 36 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 23 39 23 39 24 40 24 40 0.0944 -179.9812 -179.8969 0.9994 -106.8105 74.0152 74.331 -104.8433 -179.4894 0.0083 -0.7071 178.7905 -5.1605 174.5078 175.9733 -4.3583 -178.3677 0.8798 0.7587 -179.9938 -25.9834 155.4265 154.8322 -23.7578 -173.2523 6.2291 7.2103 -173.3083 -68.7122 171.9952 50.207 110.8134 -8.4792 -130.2674 -158.6763 21.9565 22.0121 -157.3551 43.1801 -76.3271 164.1497 -137.5396 102.9531 -16.57 -176.6005 3.7252 3.8583 -175.816 1.8366 -178.8988 -178.6118 0.6527 -1.3974 178.6826 179.0451 -0.8749 -154.5808 23.9864 24.5298 -156.9029 -1.9041 178.0763 178.9465 -1.0731 2.3892 -178.5082 -178.4766 0.626 172.7723 -6.7074 -6.5039 174.0164 -0.0041 -179.8248 179.2611 -0.5595 159.4436 -21.1874 -20.5371 158.8318 0.8025 -178.8358 -179.2171 1.1446 -179.4843 0.5096 0.4421 -179.5641 179.1473 -1.0039 0.0881 179.9369 -0.4524 179.705 179.3689 -0.4737 -0.0485 179.9275 179.5881 -0.4358 0.2329 -179.927 -179.7607 0.0794 -0.3866 179.6375 179.7656 -0.2103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 16198 LenP2D= 50772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.64D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00266 0.00722 0.00814 0.00967 0.01162 0.01316 0.01398 0.01502 0.01535 0.01578 0.01646 0.01658 0.01756 0.01815 0.01833 0.01889 0.01940 0.01978 0.02011 0.02020 0.02053 0.02068 0.02074 0.02088 0.02113 0.02142 0.02167 0.02180 0.02226 0.03686 0.03991 0.04289 0.04656 0.07210 0.07231 0.07518 0.07630 0.09389 0.14907 0.15850 0.15991 0.15997 0.16000 0.16000 0.16000 0.16011 0.16014 0.16036 0.16041 0.16091 0.16312 0.21384 0.21970 0.22106 0.22448 0.23561 0.23690 0.24306 0.24742 0.24934 0.24942 0.24979 0.24993 0.24997 0.24998 0.25000 0.25010 0.25025 0.25071 0.25177 0.26137 0.28344 0.29648 0.30406 0.30900 0.30981 0.31658 0.32009 0.32322 0.32667 0.32913 0.33136 0.33307 0.33324 0.33740 0.33775 0.33847 0.34121 0.34347 0.34444 0.34494 0.34517 0.34590 0.34816 0.35220 0.35552 0.38653 0.39564 0.39885 0.40805 0.41412 0.42836 0.43152 0.44184 0.45201 0.46203 0.47310 0.47797 0.48780 0.49202 0.52583 0.54513 0.55544 0.64171 0.75633 0.81121 0.94413 0.99420 1.00276 RFO step: Lambda=-1.08312334D-06. 1 2 3 0.00186277 0.00000200 0.00000000 0.00000141 0.00000051 0.00000051 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 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 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 2.45702 2.40341 2.40664 2.40656 2.59087 1.95761 2.62829 1.87552 2.82704 2.61454 2.80322 2.60479 2.84742 2.84651 2.84573 2.82681 2.84991 2.76679 2.69525 2.71162 2.81645 2.70215 2.70295 2.82006 2.66095 2.82994 2.66898 2.09243 2.08122 2.08408 2.08404 2.09161 2.08148 2.68919 2.68549 2.68414 2.06694 2.66426 2.06622 2.65491 2.06653 2.65824 2.07494 2.06917 2.06838 1.86769 1.92794 2.13400 2.03814 2.10978 2.12390 2.01618 2.14236 2.10340 2.15098 2.02877 2.08797 2.16143 2.03376 2.10677 2.09019 2.08622 2.08714 2.14121 2.05483 2.09698 2.09762 2.08853 2.07268 2.14910 2.06136 2.08637 2.09927 2.09754 2.10891 2.12137 2.05290 2.09328 2.11882 2.07109 2.09667 2.10819 2.07832 1.90699 1.92697 1.95410 1.87416 1.87493 1.92413 1.95360 1.91081 1.92591 1.87806 1.92072 1.87233 2.12278 2.07168 2.08872 2.08544 2.09770 2.10004 2.08942 2.07264 2.12113 2.09075 2.06567 2.12676 2.09051 2.06585 2.12682 2.10612 2.08317 2.09389 2.11223 2.08846 2.08249 2.09324 2.10085 2.08910 0.00941 -3.13207 3.13495 -0.00839 -1.95440 1.22771 1.24098 -1.86010 -3.10424 0.02843 -0.01860 3.11407 -0.04549 3.08516 -3.13409 -0.00344 -3.10755 0.02550 -0.00942 3.12362 -0.03734 3.09399 -3.13795 -0.00662 -3.10929 0.03343 0.04062 -3.09984 -1.51158 2.71417 0.56326 1.62144 -0.43599 -2.58690 -3.11663 0.02572 0.03290 -3.10794 0.55749 -1.52343 2.70288 -2.59240 1.60986 -0.44702 3.14112 0.01048 0.00232 -3.12832 0.00489 -3.14022 -3.13949 -0.00141 -0.00202 3.13946 -3.14086 0.00062 3.13677 0.00592 -0.00188 -3.13272 0.01060 -3.13442 -3.13379 0.00437 -0.01125 3.13210 3.13324 -0.00660 3.11652 -0.02622 -0.02156 3.11888 0.00132 -3.14100 3.13937 -0.00295 3.11582 -0.02653 -0.02247 3.11836 0.00048 -3.14130 3.13875 -0.00303 -3.14146 0.00165 0.00024 -3.13983 -3.13573 0.00599 0.00409 -3.13737 -0.00044 3.13970 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0.00236 0.00246 0.00144 0.00154 -0.00128 0.00065 -0.00032 0.00161 0.00071 0.00147 -0.00020 0.00055 -0.00037 0.00055 -0.00048 0.00044 0.00101 0.00099 0.00111 0.00109 -0.00007 0.00000 -0.00187 -0.00181 -0.00176 -0.00181 -0.00153 0.00010 0.00005 0.00033 -0.00037 -0.00060 -0.00123 -0.00145 -0.00083 -0.00103 -0.00093 0.00006 -0.00014 -0.00003 0.00031 -0.00045 0.00030 -0.00046 0.00014 0.00014 0.00014 0.00014 -0.00016 -0.00012 -0.00016 -0.00012 -0.00062 -0.00060 -0.00061 -0.00059 -0.00044 -0.00024 -0.00045 -0.00025 0.00053 0.00068 0.00054 0.00069 0.00017 0.00010 0.00016 0.00009 -0.00007 -0.00006 -0.00006 -0.00006 0.00084 0.00107 0.00064 0.00087 -0.00023 -0.00036 -0.00003 -0.00016 0.00007 0.00002 0.00003 -0.00001 -0.00051 -0.00059 -0.00066 -0.00073 -0.00003 0.00004 -0.00003 0.00004 0.00027 0.00046 0.00041 0.00059 0.00004 -0.00002 0.00009 0.00002 0.00017 -0.00001 0.00025 0.00006 0.00005 0.00003 -0.00026 -0.00010 -0.00024 0.00039 -0.00015 -0.00013 0.00016 -0.00003 0.00016 0.00001 0.00027 0.00023 -0.00007 0.00007 -0.00014 -0.00037 -0.00019 -0.00002 -0.00016 -0.00011 -0.00020 0.00002 -0.00012 0.00007 -0.00010 -0.00002 0.00011 -0.00001 0.00000 0.00003 0.00008 0.00010 0.00009 0.00022 0.00000 0.00018 0.00000 -0.00015 0.00006 -0.00009 0.00008 0.00000 -0.00001 -0.00055 0.00002 0.00027 -0.00013 -0.00011 -0.00007 0.00007 0.00000 0.00009 0.00013 -0.00021 -0.00002 0.00004 -0.00002 0.00025 -0.00059 0.00034 0.00012 -0.00019 0.00007 0.00034 -0.00029 -0.00004 0.00016 -0.00009 -0.00007 -0.00005 -0.00016 0.00021 0.00000 0.00002 -0.00002 0.00004 0.00008 -0.00012 0.00003 -0.00002 -0.00001 0.00012 -0.00011 0.00015 -0.00007 0.00008 -0.00018 0.00004 0.00010 -0.00009 0.00013 -0.00001 -0.00018 -0.00035 0.00058 -0.00023 -0.00026 0.00029 -0.00003 -0.00001 0.00023 -0.00022 0.00000 0.00003 -0.00003 0.00001 -0.00015 0.00014 0.00005 -0.00020 0.00015 0.00006 -0.00014 0.00009 -0.00009 0.00000 0.00009 -0.00084 -0.00103 -0.00244 -0.00262 0.00163 0.00170 0.00102 0.00109 -0.00085 0.00068 -0.00022 0.00132 0.00031 0.00167 -0.00030 0.00105 -0.00019 0.00052 -0.00026 0.00044 0.00093 0.00057 0.00100 0.00065 0.00016 -0.00059 -0.00128 -0.00202 -0.00285 -0.00277 -0.00257 -0.00137 -0.00130 -0.00110 -0.00085 -0.00059 -0.00151 -0.00124 -0.00134 -0.00160 -0.00139 -0.00066 -0.00091 -0.00071 0.00029 -0.00107 0.00034 -0.00101 0.00026 0.00032 0.00020 0.00026 -0.00051 -0.00033 -0.00046 -0.00027 -0.00052 -0.00015 -0.00062 -0.00025 -0.00068 -0.00044 -0.00059 -0.00034 0.00079 0.00097 0.00069 0.00087 -0.00019 0.00057 -0.00025 0.00051 -0.00010 -0.00011 -0.00004 -0.00005 0.00134 0.00107 0.00110 0.00083 -0.00028 -0.00042 -0.00004 -0.00018 0.00030 0.00018 0.00012 0.00000 -0.00062 -0.00068 -0.00080 -0.00086 -0.00006 0.00006 -0.00005 0.00007 0.00038 0.00058 0.00052 0.00072 0.00005 -0.00007 0.00017 0.00005 0.00016 -0.00004 0.00022 0.00002 2.45706 2.40344 2.40638 2.40646 2.59063 1.95800 2.62814 1.87540 2.82720 2.61450 2.80338 2.60480 2.84769 2.84674 2.84566 2.82688 2.84977 2.76642 2.69506 2.71160 2.81629 2.70204 2.70275 2.82008 2.66083 2.83001 2.66888 2.09241 2.08133 2.08407 2.08404 2.09164 2.08156 2.68930 2.68557 2.68435 2.06694 2.66444 2.06622 2.65476 2.06659 2.65816 2.07502 2.06917 2.06838 1.86713 1.92797 2.13427 2.03800 2.10967 2.12383 2.01625 2.14235 2.10348 2.15112 2.02856 2.08795 2.16147 2.03374 2.10702 2.08960 2.08655 2.08726 2.14103 2.05490 2.09732 2.09733 2.08849 2.07284 2.14901 2.06129 2.08631 2.09911 2.09775 2.10892 2.12139 2.05288 2.09331 2.11890 2.07097 2.09670 2.10818 2.07831 1.90711 1.92686 1.95426 1.87409 1.87502 1.92396 1.95363 1.91091 1.92583 1.87819 1.92071 1.87215 2.12244 2.07226 2.08849 2.08519 2.09799 2.10001 2.08941 2.07287 2.12091 2.09075 2.06570 2.12673 2.09052 2.06570 2.12696 2.10617 2.08297 2.09405 2.11228 2.08832 2.08258 2.09314 2.10085 2.08919 0.00856 -3.13310 3.13251 -0.01101 -1.95277 1.22941 1.24200 -1.85901 -3.10509 0.02911 -0.01882 3.11539 -0.04517 3.08682 -3.13439 -0.00239 -3.10773 0.02602 -0.00968 3.12406 -0.03642 3.09456 -3.13695 -0.00598 -3.10913 0.03284 0.03935 -3.10186 -1.51443 2.71140 0.56069 1.62007 -0.43729 -2.58800 -3.11748 0.02513 0.03139 -3.10918 0.55615 -1.52503 2.70149 -2.59306 1.60894 -0.44773 3.14141 0.00941 0.00266 -3.12934 0.00515 -3.13990 -3.13928 -0.00115 -0.00253 3.13913 -3.14131 0.00035 3.13625 0.00577 -0.00250 -3.13298 0.00992 -3.13486 -3.13438 0.00403 -0.01045 3.13307 3.13393 -0.00573 3.11632 -0.02566 -0.02181 3.11939 0.00122 -3.14111 3.13933 -0.00300 3.11716 -0.02546 -0.02137 3.11920 0.00020 3.14146 3.13871 -0.00321 -3.14116 0.00183 0.00036 -3.13983 -3.13635 0.00531 0.00330 -3.13823 -0.00050 3.13976 -3.14133 -0.00107 -0.00281 3.13918 3.13912 -0.00207 -0.00029 -3.14056 3.13985 -0.00041 0.00108 -3.14092 -3.14059 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000058 0.008175 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118283e-06 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 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 19 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 28 13 14 17 18 21 41 22 42 8 9 13 10 14 17 19 18 20 13 15 21 14 16 22 17 23 18 24 29 30 31 32 33 34 25 26 27 35 28 36 27 37 28 38 39 40 1.3002 1.2718 1.2735 1.2735 1.371 1.0359 1.3908 0.9925 1.496 1.3836 1.4834 1.3784 1.5068 1.5063 1.5059 1.4959 1.5081 1.4641 1.4263 1.4349 1.4904 1.4299 1.4303 1.4923 1.4081 1.4975 1.4124 1.1073 1.1013 1.1028 1.1028 1.1068 1.1015 1.4231 1.4211 1.4204 1.0938 1.4099 1.0934 1.4049 1.0936 1.4067 1.098 1.095 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 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 21 22 8 8 9 7 7 10 7 7 17 8 8 18 13 13 15 14 14 16 1 1 7 2 2 8 11 11 17 12 12 18 3 3 9 4 4 10 9 9 9 29 29 30 10 10 10 32 32 33 5 5 11 6 6 12 15 15 27 16 16 28 21 21 27 22 22 28 23 23 25 24 24 26 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 41 42 9 13 13 10 14 14 17 19 19 18 20 20 15 21 21 16 22 22 7 11 11 8 12 12 17 23 23 18 24 24 9 15 15 10 16 16 29 30 31 30 31 31 32 33 34 33 34 34 11 25 25 12 26 26 27 35 35 28 36 36 27 37 37 28 38 38 25 39 39 26 40 40 107.0105 110.4629 122.2692 116.7766 120.8814 121.6905 115.5187 122.7479 120.5157 123.2423 116.2402 119.6319 123.8408 116.5256 120.7092 119.759 119.5315 119.5842 122.6825 117.7331 120.1484 120.1849 119.6637 118.7557 123.1344 118.1071 119.5399 120.2795 120.1802 120.8319 121.5456 117.6222 119.9359 121.3994 118.6647 120.1304 120.7907 119.0789 109.2627 110.4071 111.962 107.3815 107.4258 110.2448 111.9328 109.4811 110.3467 107.6048 110.049 107.2764 121.6265 118.6986 119.675 119.4872 120.1893 120.3234 119.7147 118.7532 121.532 119.7912 118.3542 121.8546 119.7776 118.3646 121.8578 120.6721 119.3568 119.9712 121.0216 119.6602 119.3182 119.9336 120.3696 119.6968 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0003|-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 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 41 41 42 42 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 19 19 7 7 7 17 17 17 8 8 20 20 8 8 8 18 18 18 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 11 11 23 23 11 11 17 17 12 12 24 24 12 12 18 18 5 5 11 11 6 6 12 12 15 15 35 35 16 16 36 36 21 21 37 37 22 22 38 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 21 21 22 22 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 25 12 26 10 14 10 14 17 19 17 19 1 11 1 11 18 20 18 20 2 12 2 12 3 15 3 15 29 30 31 29 30 31 4 16 4 16 32 33 34 32 33 34 1 7 1 7 17 23 17 23 5 25 5 25 2 8 2 8 18 24 18 24 6 26 6 26 3 9 3 9 27 35 27 35 4 10 4 10 28 36 28 36 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 23 39 23 39 24 40 24 0.539 -179.4545 179.6196 -0.4808 -111.9786 70.3424 71.1031 -106.5759 -177.8597 1.6289 -1.0656 178.4231 -2.6062 176.7666 -179.57 -0.1973 -178.0494 1.461 -0.5399 178.9704 -2.1396 177.2723 -179.7914 -0.3795 -178.1492 1.9155 2.3276 -177.6077 -86.6073 155.5106 32.2726 92.9016 -24.9805 -148.2185 -178.5696 1.4737 1.885 -178.0717 31.942 -87.2862 154.8636 -148.5336 92.2382 -25.6121 179.9729 0.6003 0.1328 -179.2398 0.2803 -179.9212 -179.8792 -0.0807 -0.1158 179.8776 -179.9578 0.0356 179.7236 0.3393 -0.1075 -179.4918 0.6075 -179.589 -179.5531 0.2504 -0.6445 179.456 179.5215 -0.3781 178.5633 -1.5024 -1.2355 178.6988 0.0756 -179.9662 179.8729 -0.169 178.5236 -1.52 -1.2874 178.669 0.0277 180.0167 179.8373 -0.1737 -179.9925 0.0944 0.0139 -179.8992 -179.6643 0.3434 0.2346 -179.7578 -0.0255 179.8917 -179.9824 -0.0653 -0.1828 179.8288 179.8286 -0.1599 -0.0194 -179.9368 179.8906 -0.0268 0.0525 -179.9589 -179.9552 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.23179999999974 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.367492 0.000000 5.360348 5.103401 0.000000 5.246157 5.172890 7.902696 0.000000 2.595147 6.418034 6.015219 7.762234 0.000000 5.589223 2.665094 7.644452 5.938745 7.510670 0.000000 2.383662 2.853960 3.585394 4.843161 4.385049 5.052265 0.000000 2.790366 2.381820 4.854411 3.555621 5.254167 4.241268 1.474462 0.000000 3.599068 3.133212 2.378937 5.681085 5.168268 5.676485 1.349578 2.478467 0.000000 3.169858 3.556309 5.734222 2.385341 5.714571 5.043936 2.476350 1.346353 3.450398 0.000000 2.341412 4.855990 3.625301 6.946504 2.426963 6.671420 2.535326 3.845865 2.899456 4.605085 0.000000 4.407846 2.378307 6.977756 3.600881 6.822339 2.356814 3.812296 2.523346 4.671549 2.888770 5.897084 0.000000 1.229107 3.895166 4.135350 5.542339 2.897872 5.626153 1.492980 2.506700 2.487725 3.216169 1.467767 4.552496 0.000000 3.724483 1.208793 5.501686 4.062875 6.065271 2.809049 2.526567 1.509834 3.233255 2.494454 4.733720 1.488257 3.502683 0.000000 3.626448 5.054830 2.371531 7.614581 3.683935 7.194946 2.910726 4.380152 2.574353 5.250027 1.417353 6.537398 2.518853 5.189250 0.000000 4.687553 3.596402 7.660795 2.378767 7.220281 3.635800 4.337201 2.885168 5.292124 2.550595 6.461688 1.410197 5.016479 2.515130 7.196347 0.000000 4.155208 4.361985 1.211297 7.074179 4.946996 6.819864 2.496806 3.875284 1.513691 4.794111 2.522304 6.066492 2.927969 4.615908 1.501576 6.735647 0.000000 4.320759 4.049134 7.103412 1.209849 6.898961 4.871232 3.859873 2.477015 4.785868 1.508605 6.018933 2.514752 4.580627 2.897713 6.709931 1.504517 6.208063 0.000000 4.879306 3.069926 2.793675 5.666398 6.638265 5.726069 2.496945 2.964796 1.483595 3.817058 4.378756 4.740152 3.876843 3.361628 3.894549 5.349411 2.530482 4.879589 0.000000 3.302149 4.859553 5.794625 2.846407 5.543428 6.484934 2.980175 2.504424 3.829785 1.485234 4.566713 4.353320 3.377161 3.893803 5.216401 3.850328 4.898280 2.531152 4.364700 0.000000 2.803945 6.005483 4.788618 7.879380 1.345618 7.486990 3.833466 4.997481 4.307561 5.637383 1.408658 6.844737 2.495685 5.836377 2.422651 7.367988 3.801361 6.978538 5.785974 5.481670 0.000000 5.341165 2.942388 7.928051 4.769956 7.537642 1.361817 4.936478 3.809643 5.734733 4.278271 6.792356 1.406178 5.545637 2.532304 7.441710 2.408826 7.039722 3.790345 5.772198 5.726078 7.630219 0.000000 4.777167 6.275605 2.822498 8.974959 4.135093 8.346692 4.291690 5.760296 3.839626 6.619233 2.436960 7.865647 3.785704 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0.74768 0.53206 0.88822 0.88258 0.87887 0.09264 0.21687 0.19651 1.17440 0.81407 0.75807 0.52209 0.94516 0.82848 0.84009 0.15361 0.08869 0.06215 1.17440 0.81408 0.75827 0.51747 0.92092 0.84794 0.84507 0.15748 0.08441 0.06804 0.49739 0.20768 0.50496 0.21620 0.50818 0.25874 0.50897 0.25527 0.50335 0.22504 0.50528 0.21549 0.51123 0.20186 0.51177 0.20341 0.51106 0.22098 0.51621 0.24795 0.51617 0.24125 0.51618 0.24286 0.43110 0.16599 0.47975 0.15374 -2.2612 -3.1909 -0.0343 3.9110 -129.2179 -157.4535 -166.5087 13.9790 10.9453 7.5261 21.8421 -6.3934 -15.4487 13.9790 10.9453 7.5261 -27.1013 -112.2399 17.4123 -36.4448 -170.3822 -23.1168 -27.5216 -44.4152 -26.7613 0.7124 -8707.5838 -1982.9157 -1965.4366 213.8303 37.9047 120.5330 137.9768 -43.0497 124.8252 -2044.3861 -2091.6168 -635.1405 148.6965 162.5093 77.3428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138482 0.000000 5.483325 5.044625 0.000000 5.087168 5.476752 8.175446 0.000000 2.545702 6.158223 6.110976 7.472909 0.000000 6.274350 2.684009 7.556332 6.104754 8.388953 0.000000 2.414195 2.773484 3.654950 4.912053 4.365103 5.313190 0.000000 2.818860 2.394121 4.930955 3.636025 5.240125 4.422417 1.496003 0.000000 3.666983 3.115298 2.409462 5.873154 5.187329 5.704063 1.383552 2.522373 0.000000 3.163439 3.657386 5.879168 2.402490 5.627395 5.234372 2.510887 1.378396 3.539168 0.000000 2.397590 4.674813 3.686772 6.898507 2.449896 7.262516 2.548309 3.886016 2.919366 4.620279 0.000000 4.753205 2.431269 6.918998 3.701033 7.199991 2.436952 3.903677 2.570551 4.640446 2.958677 6.162107 0.000000 1.300197 3.698822 4.183209 5.502177 2.882452 6.178234 1.483399 2.537326 2.494291 3.235163 1.464120 4.818147 0.000000 3.756595 1.271829 5.500833 4.206655 6.102315 2.920101 2.539814 1.506791 3.234768 2.533264 4.793308 1.490402 3.542001 0.000000 3.691096 4.915820 2.414383 7.652086 3.736582 7.587717 2.927335 4.419785 2.579246 5.286822 1.426264 6.692498 2.512113 5.230894 0.000000 4.963651 3.700031 7.645758 2.411830 7.493508 3.723239 4.399985 2.907505 5.276475 2.580263 6.662922 1.429915 5.225954 2.523937 7.312713 0.000000 4.210179 4.263067 1.273541 7.226548 4.971598 6.903608 2.509910 3.905162 1.506310 4.863986 2.521900 6.062873 2.909992 4.606836 1.492312 6.739586 0.000000 4.303773 4.203611 7.218797 1.273496 6.810337 4.982065 3.879694 2.485270 4.850780 1.495881 6.031433 2.546027 4.598458 2.933298 6.737057 1.497538 6.257131 0.000000 4.956350 3.217815 2.818945 5.976248 6.676258 5.412250 2.542871 3.007986 1.505896 3.928481 4.422499 4.527340 3.903350 3.343305 3.926002 5.198068 2.557837 4.963427 0.000000 3.262815 4.941533 5.984675 2.819862 5.359349 6.729104 3.004381 2.547480 3.931622 1.508109 4.521002 4.464062 3.355044 3.943422 5.214616 3.931612 4.979127 2.554811 4.514222 0.000000 2.832701 5.817797 4.884171 7.738774 1.371032 8.277508 3.859445 5.043871 4.353882 5.629287 1.434926 7.205722 2.507637 5.925051 2.471998 7.639489 3.836565 6.970708 5.857236 5.381016 0.000000 5.922484 2.961208 7.812664 4.859749 8.251981 1.390833 5.101721 3.905437 5.695838 4.388645 7.251579 1.430339 5.987959 2.563089 7.719778 2.448279 7.053169 3.835267 5.431020 5.892899 8.263759 0.000000 4.855173 6.174838 2.866783 9.016056 4.214466 8.814382 4.335341 5.827604 3.871418 6.671136 2.458110 8.067047 3.800258 6.594813 1.408114 8.717539 2.514471 8.131669 5.071560 6.489154 2.843727 9.043374 0.000000 6.216406 4.906224 9.019381 2.808808 8.712350 4.225920 5.811290 4.317902 6.668953 3.851881 8.039593 2.480443 6.591288 3.832183 8.722442 1.412362 8.141996 2.489708 6.485283 5.043734 8.959457 2.835135 10.126522 0.000000 4.254823 6.920980 5.115976 9.102597 2.403878 9.422450 5.019297 6.323426 5.226175 6.956781 2.471032 8.507737 3.808186 7.166596 2.842465 9.005014 4.334774 8.338344 6.680002 6.634910 1.423060 9.521474 2.459293 10.343657 0.000000 7.003637 4.378547 9.165590 5.056669 9.372166 2.437572 6.359124 5.041519 7.007413 5.232359 8.535042 2.473437 7.210100 3.856648 9.069180 2.813522 8.406607 4.310262 6.675980 6.680575 9.498261 1.421100 10.411912 2.438384 10.798220 0.000000 5.070010 7.063098 4.285752 9.657483 3.686455 9.651563 5.197826 6.638543 5.024890 7.388835 2.831324 8.872549 4.295411 7.440829 2.446031 9.467568 3.816020 8.833749 6.344694 7.099245 2.446369 9.856643 1.420384 10.853951 1.404919 11.198085 0.000000 7.130639 5.176181 9.701256 4.218457 9.577821 3.724614 6.656425 5.208457 7.423090 5.021074 8.879776 2.860943 7.468388 4.350807 9.510815 2.441544 8.882997 3.792708 7.129671 6.328492 9.807406 2.457191 10.896568 1.409865 11.168153 1.406681 11.647686 0.000000 5.355142 2.695847 3.254288 6.414441 7.088283 4.687341 3.033701 3.330010 2.143347 4.434865 4.886862 4.295270 4.357778 3.158313 4.398907 5.218383 3.081928 5.296456 1.107267 5.279309 6.291194 4.943274 5.496081 6.447718 7.102149 6.231206 6.758708 6.881953 0.000000 5.774821 4.256228 2.395248 6.823287 7.253888 6.385156 3.404727 4.035589 2.153427 4.839198 4.883011 5.593493 4.627724 4.443350 4.103556 6.213003 2.625888 5.900567 1.101332 5.206338 6.294563 6.457489 5.034131 7.466658 6.935017 7.674461 6.396692 8.117888 1.779765 0.000000 5.069742 3.364567 3.809255 5.118677 7.063291 5.255064 2.747528 2.702689 2.173988 3.330283 4.985315 4.032906 4.205314 3.107730 4.708440 4.481138 3.449614 4.188800 1.102847 3.970030 6.398792 5.023547 5.934255 5.700824 7.350448 6.137034 7.145519 6.426337 1.781490 1.808255 0.000000 3.394389 5.044431 5.125442 3.812820 5.211762 7.122223 2.700158 2.755537 3.332852 2.175564 4.021510 5.024308 3.107167 4.239017 4.493850 4.711516 4.201760 3.445555 3.971939 1.102827 4.982037 6.441745 5.706262 5.910573 6.107040 7.360321 6.403728 7.137692 4.881235 4.496836 3.563007 0.000000 2.750373 5.350822 6.437096 3.246259 4.647587 7.155196 3.340499 3.046581 4.449202 2.147750 4.312345 4.934681 3.197203 4.405677 5.251128 4.406346 5.325377 3.076974 5.287786 1.106832 4.903993 6.335840 6.456822 5.466711 6.191441 7.108113 6.851421 6.742548 6.007150 6.002525 4.885765 1.783163 0.000000 4.305736 5.760718 6.823180 2.406196 6.341026 7.290368 4.027810 3.403938 4.836357 2.154711 5.588320 4.920297 4.455456 4.665616 6.226628 4.111530 5.910134 2.629506 5.198332 1.101469 6.412999 6.313788 7.470216 4.998601 7.637438 6.916896 8.089967 6.363159 5.986673 5.817574 4.485795 1.806195 1.778324 0.000000 5.811650 6.626131 2.535090 9.674118 5.308224 9.234979 4.947256 6.432445 4.200182 7.318250 3.440835 8.614544 4.669123 7.129593 2.158911 9.318580 2.704826 8.772120 5.153267 7.163501 3.937415 9.540480 1.093779 10.730028 3.455817 10.927694 2.199732 11.463164 5.543450 4.898400 6.092791 6.301032 7.255954 8.097733 0.000000 6.627898 5.836625 9.639825 2.437128 9.093479 5.318893 6.377625 4.895313 7.279509 4.140774 8.547608 3.454995 7.088147 4.681753 9.283018 2.158028 8.743835 2.651153 7.129193 5.077638 9.414224 3.928079 10.686572 1.093394 10.813747 3.441329 11.374486 2.193256 7.222094 8.064427 6.265854 6.021927 5.462319 4.815287 11.315882 0.000000 4.894982 7.821057 6.192924 9.807982 2.612042 10.239058 5.981153 7.209458 6.285019 7.768465 3.452252 9.329247 4.673303 8.043251 3.935846 9.783355 5.428127 9.101543 7.752532 7.389358 2.167860 10.325810 3.460063 11.082531 1.093560 11.565877 2.188949 11.909177 8.163190 8.025379 8.395851 6.930502 6.823936 8.362816 4.375761 11.518878 0.000000 7.927685 5.057796 9.911222 6.130373 10.220550 2.670077 7.275615 6.026256 7.852866 6.304797 9.391894 3.463242 8.116707 4.740296 9.885941 3.911528 9.207683 5.408220 7.462364 7.765468 10.339318 2.180617 11.193795 3.433750 11.606219 1.098010 11.983050 2.174301 6.900788 8.431191 6.985847 8.422353 8.182417 8.013253 11.677720 4.353875 12.363743 0.000000 6.142145 8.063208 4.949808 10.734720 4.564238 10.633058 6.264897 7.718036 6.000702 8.470626 3.926278 9.938401 5.390364 8.496019 3.435824 10.555806 4.692979 9.921885 7.248752 8.141795 3.436049 10.893825 2.180750 11.944312 2.163154 12.247708 1.094955 12.725274 7.641477 7.197506 8.091927 7.410395 7.887398 9.109633 2.534320 12.468219 2.518401 13.011390 0.000000 8.124708 6.252403 10.777481 4.874329 10.552310 4.603562 7.731949 6.271621 8.502732 5.990303 9.941913 3.955454 8.519885 5.445335 10.596047 3.436733 9.969098 4.667313 8.172421 7.221433 10.838403 3.445547 11.983792 2.178556 12.210805 2.168480 12.720170 1.094541 7.921677 9.137800 7.432158 8.073657 7.611802 7.150912 12.555132 2.540345 12.928300 2.497454 13.800091 0.000000 1.609507 5.463967 6.081985 6.495880 1.035922 7.598309 3.741011 4.404737 4.767388 4.719111 2.437545 6.279170 2.297130 5.270682 3.856015 6.506283 4.856020 5.831482 6.199449 4.548573 1.945214 7.359647 4.640099 7.700100 3.251134 8.432038 4.391468 8.582898 6.601626 6.890061 6.464771 4.554255 3.817550 5.532999 5.712308 8.068849 3.615500 9.305320 5.362122 9.545670 0.000000 7.199686 3.642215 8.437167 6.829968 9.268230 0.992484 6.303148 5.402476 6.664065 6.158350 8.206404 3.270000 7.143046 3.905021 8.521211 4.418964 7.833600 5.778582 6.308272 7.661705 9.187122 1.970940 9.716664 4.661627 10.313253 2.470535 10.542060 3.871524 5.523885 7.240877 6.145573 8.087611 8.079753 8.177056 10.114622 5.742180 11.107383 2.268178 11.504327 4.571967 8.483126 0.000000 0.3582976 0.1056054 0.0979441 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= 293 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 16048 LenP2D= 50249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1295.95469173447 -1296.10001841979 -0.145326685321 -1296.23956747038 -0.139549050586 -1294.80538993579 1.434177534593 -1296.20108827158 -1.395698335793 -1294.70837025410 1.492718017477 -1296.38079443300 -1.672424178898 -1296.43501398666 -0.054219553661 -1296.43900984688 -0.003995860218 -1296.43954204384 -0.000532196956 -1296.43965052062 -0.000108476782 -1296.43967090081 -0.000020380193 -1296.43940267989 0.000268220923 -1296.43942956059 -0.000026880700 -1296.43942067876 0.000008881830 -1296.43943060975 -0.000009930990 -1296.43943096771 -0.000000357965 -1296.43943097182 -0.000000004103 -1296.43943097224 -0.000000000426 -1296.43943097236 -0.000000000121 -1296.43943097247 -0.000000000106 -1296.43943097 21 1.291970902613e+03 -8.040008826126e+03 2.945831397715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89605080e-01 -1.25540983e+00 -1.34872049e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044486916 -0.040401969 0.059690602 0.033345169 -0.014819177 -0.074670419 0.039830457 0.049603549 -0.053306579 -0.038609649 0.055469757 0.047872945 -0.030200697 -0.015327278 0.025751146 0.006111348 -0.018150891 -0.021168955 -0.005752773 -0.012119212 0.019921677 0.004247835 -0.012247005 -0.018209824 0.019760395 0.009002947 -0.017859728 -0.016931794 0.007469943 0.017852004 -0.001205522 0.005009601 -0.006292834 -0.000669909 0.000742335 0.002811196 0.042485258 0.036807226 -0.054288922 -0.031751947 0.015428419 0.070898399 -0.015404592 0.008825392 -0.004523096 0.010829069 0.009684002 0.003090784 -0.035871803 -0.050015169 0.052251191 0.035218088 -0.056194933 -0.047560594 -0.007945181 0.010845443 -0.015812877 0.007340890 0.011462326 0.011471870 0.012684443 -0.003865970 0.000511022 -0.006477022 -0.000920105 0.000554515 0.019597561 -0.001092899 -0.004394038 -0.014734249 0.000548344 0.007570596 -0.008788664 -0.005544308 0.008490877 0.006543730 -0.001135279 -0.005136688 0.012177689 0.009046907 -0.013522361 -0.011174498 0.004585909 0.010858599 0.001354173 0.000916943 0.002785769 0.002405407 -0.002083973 0.003275438 -0.003719817 0.001493765 0.002966938 0.003943122 0.000663621 -0.001674978 0.000545289 -0.001516368 0.000336667 -0.002173382 -0.001671178 -0.002080473 -0.001840884 0.001364069 -0.000743534 0.001004486 0.001270320 0.000607181 -0.000081142 -0.001419079 0.001632698 -0.002757856 -0.005366322 -0.003375727 0.001698905 -0.000889857 0.000376303 -0.001764358 -0.001014985 0.000314420 0.019572358 0.003305611 -0.009122066 0.001646984 0.002249528 0.001850859 0.074670419 0.022252768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.47391880418 -1296.47395698882 -0.000038184634 -1296.47395548694 0.000001501880 -1296.47395714960 -0.000001662662 -1296.47395720629 -0.000000056693 -1296.47395723137 -0.000000025081 -1296.47395723498 -0.000000003608 -1296.47395723504 -0.000000000054 -1296.47395723511 -0.000000000070 -1296.47395723513 -0.000000000020 -1296.47395724 10 1.290392312385e+03 -7.975095655090e+03 2.914293712321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819350 -18.794765 -18.784535 -18.773636 -18.773309 -18.764098 -10.014328 -10.006813 -10.006361 -10.006037 -10.005497 -9.997741 -9.956658 -9.952710 -9.952219 -9.950045 -9.947986 -9.947266 -9.944484 -9.943140 -9.942358 -9.942029 -9.938234 -9.932236 -9.929816 -9.929731 -9.899259 -9.899064 -1.003282 -0.993405 -0.965624 -0.965056 -0.961474 -0.957952 -0.815677 -0.812644 -0.792594 -0.762846 -0.727073 -0.718343 -0.708405 -0.703141 -0.678088 -0.654254 -0.630014 -0.626220 -0.608632 -0.587044 -0.572749 -0.566393 -0.544893 -0.542279 -0.509832 -0.498925 -0.488724 -0.480387 -0.472532 -0.455454 -0.451789 -0.441376 -0.437465 -0.429545 -0.416249 -0.411404 -0.407487 -0.400407 -0.392733 -0.390526 -0.385017 -0.383484 -0.378006 -0.371528 -0.368697 -0.362506 -0.360236 -0.358164 -0.356662 -0.356296 -0.351110 -0.348660 -0.339877 -0.337523 -0.331581 -0.325192 -0.318362 -0.314369 -0.308552 -0.264267 -0.261284 -0.257447 -0.249120 -0.239899 -0.228480 -0.226488 -0.222267 -0.220998 -0.209696 -0.158819 -0.150494 -0.082821 -0.078868 -0.071963 -0.059310 -0.014604 -0.010549 0.012012 0.015311 0.026126 0.071265 0.076451 0.090311 0.091882 0.099751 0.110722 0.113619 0.117215 0.122970 0.125150 0.129436 0.131917 0.135178 0.142056 0.149198 0.151875 0.164917 0.169908 0.171586 0.175444 0.177830 0.183422 0.190496 0.192912 0.193591 0.201315 0.205190 0.214146 0.217847 0.220827 0.226325 0.234763 0.240648 0.243672 0.245705 0.248896 0.255524 0.258936 0.264845 0.271807 0.274743 0.281646 0.286045 0.294190 0.299819 0.301587 0.304579 0.305987 0.314627 0.321643 0.325708 0.335683 0.338023 0.338870 0.341217 0.342833 0.347155 0.350822 0.354322 0.355916 0.359941 0.364174 0.365485 0.369202 0.376907 0.380059 0.387039 0.393352 0.397729 0.413723 0.415346 0.422736 0.426917 0.434101 0.438805 0.444888 0.453120 0.457714 0.460817 0.467319 0.472520 0.476243 0.486212 0.490691 0.500278 0.508206 0.515856 0.523579 0.531535 0.535093 0.538587 0.541217 0.554736 0.559186 0.564515 0.580343 0.587048 0.588222 0.595517 0.603467 0.609921 0.626137 0.633716 0.654223 0.669481 0.683588 0.697201 0.705677 0.714183 0.723689 0.735945 0.739390 0.757314 0.764328 0.773385 0.779556 0.792908 0.819610 0.822520 0.824176 0.845233 0.854474 0.862227 0.874811 0.882737 0.892536 0.916741 0.924071 0.935533 0.941819 0.944611 0.958030 0.959628 0.967510 0.977459 0.987944 0.997969 1.020277 1.027911 1.049212 1.052615 1.067914 1.094624 1.104360 1.111311 1.118409 1.127374 1.132554 1.138250 1.150952 1.153624 1.162372 1.178407 1.179665 1.187554 1.213492 1.225273 1.237407 1.247022 1.253987 1.265039 1.286469 1.300171 1.329513 1.425041 1.435476 1.653143 1.671822 1.710967 1.713788 1.753074 1.769419 22.216931 22.373101 22.466066 22.490839 22.533413 22.540804 22.569726 22.581017 22.593680 22.614009 22.617133 22.629921 22.631683 22.634739 22.663914 22.670358 22.697374 22.708525 22.751734 22.757012 22.779627 22.792413 41.494213 41.521772 41.532023 41.532358 41.554629 41.572935 29.116210 29.115738 29.116943 29.116922 29.116926 29.116226 15.953824 15.954143 15.953928 15.955617 15.954185 15.955227 15.953535 15.951965 15.953033 15.952065 15.952086 15.952316 15.951865 15.953870 15.955450 15.950952 15.955584 15.954123 15.953829 15.953556 15.954787 15.954659 2.567439 2.449779 2.594112 2.603947 2.665774 2.635994 1.620260 1.594043 1.585105 1.588182 1.611475 1.631635 1.800483 1.815618 1.622754 1.536942 1.603573 1.742763 1.589894 1.698829 1.644666 1.592949 1.650596 1.717173 1.609191 1.287592 1.436550 1.683438 1.733217 1.620060 1.552897 1.524925 1.359999 1.320768 1.387196 1.186698 1.404673 1.909295 1.862130 1.207148 1.633396 1.647119 1.715678 1.522296 1.826614 1.466650 1.454529 1.510821 1.467284 1.414875 1.513409 1.739050 1.591748 1.685908 1.678612 2.009662 2.171228 1.553327 1.562266 1.691647 1.608861 1.306317 1.327804 2.454289 1.786049 2.304962 2.354132 1.817134 2.451167 1.911703 1.934218 1.775884 1.785419 1.495328 1.522590 1.930960 1.998116 1.538813 1.824834 1.839617 1.573620 1.678172 1.263734 1.291211 1.657820 1.444364 2.064465 2.036266 1.343141 1.490650 1.400601 1.597688 1.349480 1.521289 1.533583 1.764300 1.209835 1.653086 1.235763 1.761927 1.878189 1.542608 1.610963 1.315101 1.502580 1.424371 1.272622 1.372435 1.539395 1.737219 1.662982 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1.28165 1.02223 1.04980 0.36476 0.32338 0.26704 1.13256 0.85911 0.97914 0.86910 1.30215 1.01660 1.03452 0.39178 0.32166 0.27169 1.13256 0.85911 0.97862 0.86897 1.29417 1.02373 1.03697 0.38931 0.32824 0.27381 1.13230 0.85941 0.94939 0.89740 1.12712 1.20089 1.12595 0.28157 0.44554 0.36711 1.13235 0.85934 0.95648 0.89687 1.17894 1.18266 1.08273 0.37750 0.39605 0.30971 1.17434 0.81365 0.74684 0.51835 0.89708 0.81992 0.88117 -0.09929 0.11941 -0.00445 1.17438 0.81361 0.74756 0.53642 0.89131 0.81406 0.88060 -0.07522 0.11712 0.00152 1.17450 0.81362 0.76001 0.49851 0.89959 0.78411 0.85462 -0.05252 0.07000 -0.01022 1.17447 0.81363 0.75842 0.48478 0.89813 0.79375 0.85911 -0.05665 0.06470 -0.00346 1.17420 0.81379 0.73941 0.48373 0.89791 0.86420 0.89130 -0.03263 0.13183 -0.00091 1.17428 0.81375 0.74375 0.49935 0.89861 0.84653 0.87977 -0.06787 0.10828 -0.04782 1.17454 0.81355 0.78167 0.40145 0.92491 0.75992 0.80684 0.07075 0.12613 0.09852 1.17454 0.81358 0.78082 0.41217 0.90693 0.76658 0.81757 0.12487 0.15957 0.13161 1.17433 0.81371 0.75243 0.48656 0.92675 0.82226 0.86382 -0.09489 0.05450 -0.12206 1.17435 0.81371 0.75259 0.49377 0.92395 0.81820 0.86264 -0.08272 0.06218 -0.13048 1.17456 0.81362 0.78313 0.41513 0.91914 0.76016 0.80719 0.24830 0.17483 0.11589 1.17456 0.81361 0.78373 0.41679 0.92092 0.75949 0.80658 0.22286 0.17675 0.11199 1.17414 0.81427 0.72067 0.74958 0.92299 0.92157 0.90711 0.21074 0.21276 0.19641 1.17414 0.81427 0.72085 0.74526 0.92460 0.91841 0.90651 0.21402 0.21113 0.19545 1.17446 0.81381 0.77520 0.34231 0.94011 0.79090 0.79259 -0.00841 0.14000 0.09957 1.17446 0.81379 0.77370 0.35775 0.93152 0.80413 0.78770 0.00840 0.11448 0.05671 1.17437 0.81398 0.75273 0.57598 0.91379 0.81163 0.88823 0.09226 0.19185 0.19718 1.17436 0.81399 0.75233 0.56874 0.90982 0.81566 0.89375 0.09306 0.18911 0.19507 1.17437 0.81405 0.75417 0.55612 0.90533 0.82850 0.88451 0.09517 0.20032 0.13994 1.17434 0.81408 0.74777 0.54988 0.89774 0.84213 0.88914 0.06434 0.23698 0.19484 1.17443 0.81410 0.75839 0.53361 0.94853 0.79469 0.85422 0.14597 0.13042 0.03272 1.17442 0.81409 0.75781 0.53265 0.94750 0.79872 0.85602 0.14573 0.13504 0.04066 0.49985 0.21972 0.50438 0.22487 0.50805 0.26484 0.50837 0.26500 0.50142 0.22672 0.50457 0.22499 0.50960 0.19964 0.50883 0.19582 0.50955 0.22478 0.51206 0.26013 0.51434 0.24316 0.51438 0.24234 0.43772 0.17311 0.48298 0.15433 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.307371 -0.154249 -0.178317 -0.185506 -0.386680 -0.372644 0.132974 0.098637 0.207785 0.213130 0.037177 0.151366 0.041722 -0.088252 0.322599 0.311810 -0.211955 -0.187271 -0.830259 -0.824647 0.139465 0.177342 -0.412013 -0.405881 -0.352486 -0.411234 -0.187087 -0.202624 0.280433 0.270751 0.227112 0.226638 0.271865 0.270447 0.290754 0.295342 0.265664 0.227807 0.242504 0.243277 0.389174 0.362697 0.00000 -1.17067284e+00 -3.01267912e-01 -6.19900308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9756 -0.7657 -1.5756 3.4530 -115.0835 -161.7699 -170.4289 10.7628 18.6797 6.2783 34.0106 -12.6758 -21.3349 10.7628 18.6797 6.2783 -72.1972 -62.4835 -29.8857 -31.7712 -128.9792 -67.1736 -46.9130 -41.3560 -19.8737 -1.2704 -8714.8885 -1455.7041 -2371.1335 175.3229 156.0652 -3.5830 57.3608 -35.4783 83.9113 -2123.1686 -2266.2951 -634.4770 181.3172 66.8378 102.6222 0 -1296.4739572 6.677E-9 5.612E-5 25.2860753,-9.4241307,-15.8619446,8.0018463,13.8879319,4.66773 C01 [X(C22H14O6)] -1.1706728 -0.3012679 -0.6199003 @ 0.000108100 -0.000116734 0.000110257 0.000029973 -0.000095454 -0.000040388 -0.000067823 -0.000049243 0.000129754 0.000004367 -0.000019340 -0.000026658 -0.000201830 0.000005434 -0.000004156 -0.000012005 0.000029747 -0.000027910 0.000033501 0.000061791 -0.000035656 0.000009786 0.000007063 0.000059440 -0.000042000 -0.000041537 -0.000000276 0.000039852 0.000012704 0.000028040 -0.000002429 0.000092681 -0.000104318 -0.000060908 -0.000036053 0.000045612 0.000130246 -0.000061245 -0.000014519 -0.000125936 0.000081592 -0.000045919 -0.000046997 0.000001888 0.000084496 0.000011408 -0.000019717 -0.000068086 0.000107750 0.000032767 -0.000174336 -0.000045725 0.000002876 0.000033645 -0.000012275 -0.000017603 -0.000048739 0.000030665 -0.000017940 -0.000009169 -0.000034967 -0.000063395 0.000081479 0.000044127 -0.000032391 -0.000018293 -0.000068084 0.000034103 -0.000031313 0.000084268 0.000060705 0.000039926 0.000018080 0.000095759 -0.000134472 -0.000016553 0.000078782 0.000093449 0.000023675 -0.000061309 0.000084862 -0.000056303 -0.000066875 -0.000060840 0.000003801 0.000008920 0.000023921 0.000027040 0.000032804 0.000016346 -0.000001735 0.000019268 0.000002370 0.000001451 0.000002554 -0.000010206 -0.000001180 -0.000001519 0.000005598 -0.000028611 0.000010618 -0.000007489 0.000022926 -0.000010324 0.000008215 -0.000004379 -0.000011918 0.000004275 -0.000011358 -0.000020262 0.000038596 -0.000004252 -0.000015077 -0.000047468 -0.000002238 0.000009059 -0.000009502 0.000002533 0.000004190 -0.000002099 0.000065372 0.000080532 -0.000026135 0.000048665 -0.000007900 0.000057666 360.23179999999974 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000183757 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.23179999999974 0 1 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24867.inp" -scrdir="/scratch/" chk=000183757-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 000183757 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000062 0.024508 0.007028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.364854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.9356861582 308 728 308 97 97 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 42 42 42 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 0 360.23179999999974 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138481 0.000000 5.483325 5.044625 0.000000 5.087168 5.476752 8.175446 0.000000 2.545702 6.158222 6.110975 7.472909 0.000000 6.274350 2.684009 7.556332 6.104754 8.388953 0.000000 2.414195 2.773483 3.654949 4.912053 4.365103 5.313189 0.000000 2.818860 2.394122 4.930955 3.636024 5.240125 4.422417 1.496004 0.000000 3.666983 3.115297 2.409463 5.873153 5.187329 5.704062 1.383552 2.522373 0.000000 3.163439 3.657386 5.879168 2.402489 5.627395 5.234372 2.510888 1.378396 3.539168 0.000000 2.397590 4.674813 3.686772 6.898507 2.449896 7.262516 2.548309 3.886016 2.919366 4.620280 0.000000 4.753205 2.431269 6.918997 3.701032 7.199991 2.436952 3.903677 2.570551 4.640445 2.958676 6.162107 0.000000 1.300197 3.698822 4.183208 5.502177 2.882452 6.178234 1.483399 2.537327 2.494291 3.235164 1.464120 4.818147 0.000000 3.756595 1.271829 5.500833 4.206655 6.102315 2.920101 2.539815 1.506791 3.234768 2.533264 4.793308 1.490402 3.542001 0.000000 3.691096 4.915819 2.414383 7.652085 3.736582 7.587716 2.927335 4.419785 2.579246 5.286822 1.426264 6.692497 2.512112 5.230894 0.000000 4.963651 3.700032 7.645758 2.411829 7.493508 3.723239 4.399986 2.907505 5.276475 2.580263 6.662922 1.429915 5.225955 2.523938 7.312713 0.000000 4.210179 4.263066 1.273541 7.226547 4.971598 6.903607 2.509910 3.905162 1.506311 4.863986 2.521901 6.062873 2.909992 4.606836 1.492312 6.739586 0.000000 4.303773 4.203611 7.218797 1.273496 6.810337 4.982065 3.879694 2.485269 4.850779 1.495880 6.031433 2.546026 4.598458 2.933298 6.737057 1.497538 6.257130 0.000000 4.956350 3.217815 2.818944 5.976248 6.676257 5.412250 2.542871 3.007987 1.505895 3.928482 4.422500 4.527340 3.903350 3.343306 3.926002 5.198068 2.557836 4.963427 0.000000 3.262815 4.941533 5.984675 2.819862 5.359349 6.729103 3.004381 2.547480 3.931623 1.508109 4.521003 4.464061 3.355045 3.943422 5.214616 3.931612 4.979127 2.554810 4.514222 0.000000 2.832701 5.817796 4.884171 7.738774 1.371031 8.277508 3.859445 5.043871 4.353882 5.629286 1.434925 7.205722 2.507636 5.925051 2.471998 7.639489 3.836565 6.970707 5.857235 5.381015 0.000000 5.922484 2.961209 7.812664 4.859749 8.251980 1.390833 5.101721 3.905437 5.695838 4.388644 7.251579 1.430340 5.987960 2.563088 7.719777 2.448279 7.053169 3.835267 5.431020 5.892898 8.263758 0.000000 4.855173 6.174838 2.866783 9.016055 4.214466 8.814382 4.335341 5.827605 3.871418 6.671136 2.458110 8.067047 3.800258 6.594813 1.408114 8.717540 2.514471 8.131669 5.071560 6.489154 2.843727 9.043374 0.000000 6.216406 4.906224 9.019381 2.808808 8.712350 4.225921 5.811290 4.317902 6.668953 3.851880 8.039594 2.480443 6.591288 3.832183 8.722442 1.412362 8.141996 2.489708 6.485284 5.043734 8.959457 2.835136 10.126523 0.000000 4.254824 6.920980 5.115976 9.102597 2.403878 9.422450 5.019297 6.323426 5.226175 6.956781 2.471031 8.507737 3.808185 7.166597 2.842465 9.005015 4.334774 8.338344 6.680002 6.634910 1.423060 9.521474 2.459293 10.343657 0.000000 7.003636 4.378548 9.165591 5.056669 9.372165 2.437572 6.359125 5.041519 7.007412 5.232358 8.535042 2.473437 7.210101 3.856647 9.069179 2.813522 8.406607 4.310262 6.675981 6.680574 9.498261 1.421100 10.411912 2.438385 10.798220 0.000000 5.070011 7.063098 4.285751 9.657483 3.686455 9.651563 5.197826 6.638543 5.024891 7.388836 2.831324 8.872549 4.295410 7.440830 2.446031 9.467569 3.816020 8.833749 6.344694 7.099245 2.446370 9.856642 1.420384 10.853952 1.404920 11.198085 0.000000 7.130638 5.176181 9.701256 4.218457 9.577821 3.724614 6.656426 5.208457 7.423089 5.021074 8.879776 2.860943 7.468388 4.350807 9.510814 2.441545 8.882997 3.792708 7.129671 6.328492 9.807406 2.457191 10.896569 1.409865 11.168153 1.406681 11.647687 0.000000 5.355143 2.695848 3.254288 6.414441 7.088283 4.687342 3.033701 3.330010 2.143347 4.434865 4.886863 4.295271 4.357779 3.158313 4.398907 5.218384 3.081928 5.296456 1.107267 5.279309 6.291194 4.943274 5.496081 6.447719 7.102149 6.231207 6.758708 6.881953 0.000000 5.774821 4.256227 2.395247 6.823286 7.253887 6.385156 3.404727 4.035588 2.153426 4.839198 4.883011 5.593493 4.627724 4.443350 4.103556 6.213003 2.625887 5.900567 1.101331 5.206338 6.294562 6.457489 5.034131 7.466658 6.935017 7.674461 6.396691 8.117888 1.779765 0.000000 5.069742 3.364567 3.809255 5.118676 7.063291 5.255064 2.747529 2.702689 2.173988 3.330284 4.985316 4.032906 4.205314 3.107730 4.708440 4.481138 3.449614 4.188800 1.102848 3.970030 6.398792 5.023547 5.934255 5.700825 7.350448 6.137035 7.145519 6.426337 1.781491 1.808255 0.000000 3.394388 5.044431 5.125442 3.812819 5.211762 7.122222 2.700158 2.755537 3.332853 2.175565 4.021510 5.024307 3.107167 4.239017 4.493850 4.711516 4.201760 3.445555 3.971940 1.102827 4.982036 6.441745 5.706262 5.910573 6.107040 7.360321 6.403728 7.137692 4.881236 4.496836 3.563008 0.000000 2.750373 5.350822 6.437096 3.246259 4.647587 7.155196 3.340499 3.046581 4.449202 2.147750 4.312345 4.934681 3.197204 4.405678 5.251128 4.406346 5.325377 3.076975 5.287786 1.106832 4.903992 6.335840 6.456822 5.466711 6.191441 7.108113 6.851421 6.742549 6.007151 6.002525 4.885766 1.783163 0.000000 4.305736 5.760718 6.823179 2.406196 6.341026 7.290368 4.027810 3.403938 4.836357 2.154712 5.588320 4.920296 4.455457 4.665616 6.226627 4.111530 5.910133 2.629507 5.198332 1.101469 6.412998 6.313789 7.470216 4.998601 7.637438 6.916896 8.089967 6.363160 5.986673 5.817573 4.485795 1.806194 1.778325 0.000000 5.811651 6.626131 2.535090 9.674117 5.308225 9.234978 4.947256 6.432445 4.200183 7.318250 3.440835 8.614544 4.669123 7.129594 2.158912 9.318580 2.704827 8.772120 5.153266 7.163501 3.937416 9.540480 1.093780 10.730028 3.455817 10.927694 2.199731 11.463164 5.543450 4.898400 6.092791 6.301032 7.255954 8.097733 0.000000 6.627898 5.836625 9.639825 2.437129 9.093479 5.318894 6.377626 4.895313 7.279509 4.140773 8.547608 3.454995 7.088148 4.681753 9.283018 2.158028 8.743835 2.651154 7.129194 5.077638 9.414224 3.928080 10.686573 1.093394 10.813747 3.441329 11.374486 2.193257 7.222094 8.064427 6.265854 6.021927 5.462319 4.815288 11.315882 0.000000 4.894982 7.821057 6.192924 9.807982 2.612042 10.239058 5.981153 7.209458 6.285020 7.768465 3.452252 9.329247 4.673303 8.043251 3.935846 9.783355 5.428127 9.101543 7.752532 7.389358 2.167860 10.325809 3.460064 11.082532 1.093561 11.565877 2.188950 11.909177 8.163191 8.025380 8.395852 6.930502 6.823936 8.362816 4.375762 11.518878 0.000000 7.927685 5.057796 9.911222 6.130374 10.220550 2.670077 7.275615 6.026256 7.852865 6.304796 9.391894 3.463242 8.116707 4.740296 9.885940 3.911528 9.207683 5.408220 7.462364 7.765468 10.339317 2.180617 11.193795 3.433751 11.606219 1.098010 11.983050 2.174300 6.900789 8.431191 6.985847 8.422353 8.182417 8.013253 11.677720 4.353876 12.363743 0.000000 6.142144 8.063207 4.949807 10.734720 4.564238 10.633058 6.264897 7.718036 6.000702 8.470626 3.926277 9.938400 5.390363 8.496019 3.435824 10.555806 4.692979 9.921884 7.248752 8.141795 3.436049 10.893824 2.180750 11.944312 2.163153 12.247707 1.094955 12.725273 7.641477 7.197505 8.091927 7.410394 7.887397 9.109632 2.534320 12.468219 2.518402 13.011390 0.000000 8.124708 6.252403 10.777481 4.874329 10.552310 4.603562 7.731949 6.271621 8.502731 5.990302 9.941913 3.955454 8.519885 5.445335 10.596047 3.436733 9.969097 4.667313 8.172421 7.221433 10.838402 3.445547 11.983792 2.178555 12.210805 2.168480 12.720170 1.094541 7.921677 9.137800 7.432157 8.073656 7.611802 7.150912 12.555132 2.540345 12.928300 2.497455 13.800091 0.000000 1.609508 5.463968 6.081985 6.495880 1.035921 7.598309 3.741011 4.404738 4.767389 4.719112 2.437545 6.279170 2.297130 5.270682 3.856014 6.506283 4.856020 5.831482 6.199450 4.548573 1.945213 7.359647 4.640099 7.700101 3.251134 8.432038 4.391468 8.582899 6.601627 6.890061 6.464771 4.554255 3.817550 5.533000 5.712308 8.068850 3.615500 9.305321 5.362121 9.545670 0.000000 7.199686 3.642215 8.437167 6.829968 9.268230 0.992484 6.303148 5.402476 6.664064 6.158350 8.206404 3.270001 7.143046 3.905021 8.521211 4.418964 7.833600 5.778582 6.308273 7.661705 9.187122 1.970940 9.716664 4.661628 10.313253 2.470535 10.542060 3.871524 5.523885 7.240877 6.145574 8.087612 8.079753 8.177056 10.114622 5.742180 11.107383 2.268178 11.504327 4.571967 8.483126 0.000000 C22H14O6 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 0 360.23179999999974 AuxInfo=1/0/N:19,20,27,28,23,24,25,26,9,10,15,16,21,22,7,8,11,12,17,18,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:42O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;s1s7s11;s2s8s12;s11;s12;s3s9s15;s4s10s16;s9;s10;s5s11;s6s12;s15;s16;s21;s22;s23s25;s24s26;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3582976 0.1056054 0.0979441 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= 19306 NPrTT= 101206 LenC2= 16048 LenP2D= 50249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 292 293 293 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1295.99269626093 -1296.03850380530 -0.045807544364 -1294.46683294183 1.571670863470 -1296.11028642911 -1.643453487279 -1294.57904652603 1.531239903079 -1296.31141457535 -1.732368049319 -1296.27198891430 0.039425661051 -1296.40629952968 -0.134310615385 -1296.46929527326 -0.062995743580 -1296.47185723853 -0.002561965264 -1296.47350590918 -0.001648670658 -1296.47363124658 -0.000125337394 -1296.47366971455 -0.000038467975 -1296.47368085815 -0.000011143598 -1296.47368599438 -0.000005136231 -1296.47368946952 -0.000003475136 -1296.47392069757 -0.000231228055 -1296.47394081721 -0.000020119636 -1296.47392125807 0.000019559145 -1296.47394187549 -0.000020617420 -1296.47394298000 -0.000001104512 -1296.47394298948 -0.000000009479 -1296.47394299020 -0.000000000719 -1296.47394299041 -0.000000000214 -1296.47394299043 -0.000000000023 -1296.47394299042 0.000000000014 -1296.47394299 26 1.290392329615e+03 -7.975095759811e+03 2.914293801047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 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= 720000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.39D+03 1.71D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 5.76D+02 3.39D+00. 126 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.90D+00 9.50D-02. 126 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.57D-03 2.39D-03. 112 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 5.72D-07 4.08D-05. 27 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.72D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.13D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.639 15.125 261.420 -4.699 1.767 189.464 768.180 122.672 782.467 -32.970 23.175 447.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8226.400S 2017-10-15T01:30:19.000+02:00 -18.81935 -18.79477 -18.78453 -18.77364 -18.77331 -18.76410 -10.01433 -10.00681 -10.00636 -10.00603 -10.00550 -9.99774 -9.95666 -9.95271 -9.95222 -9.95005 -9.94799 -9.94727 -9.94448 -9.94314 -9.94236 -9.94203 -9.93823 -9.93224 -9.92981 -9.92973 -9.89926 -9.89907 -1.00328 -0.99341 -0.96562 -0.96506 -0.96147 -0.95795 -0.81568 -0.81264 -0.79259 -0.76285 -0.72707 -0.71834 -0.70841 -0.70314 -0.67809 -0.65425 -0.63001 -0.62622 -0.60863 -0.58704 -0.57275 -0.56639 -0.54489 -0.54228 -0.50983 -0.49893 -0.48872 -0.48039 -0.47253 -0.45545 -0.45179 -0.44138 -0.43746 -0.42955 -0.41625 -0.41140 -0.40749 -0.40041 -0.39273 -0.39053 -0.38502 -0.38348 -0.37801 -0.37153 -0.36870 -0.36251 -0.36024 -0.35816 -0.35666 -0.35630 -0.35111 -0.34866 -0.33988 -0.33752 -0.33158 -0.32519 -0.31836 -0.31437 -0.30855 -0.26427 -0.26129 -0.25745 -0.24912 -0.23990 -0.22848 -0.22649 -0.22227 -0.22100 -0.20970 -0.15882 -0.15049 -0.08282 -0.07887 -0.07196 -0.05931 -0.01460 -0.01055 0.01201 0.01531 0.02613 0.07127 0.07645 0.09031 0.09188 0.09975 0.11072 0.11362 0.11722 0.12297 0.12515 0.12944 0.13192 0.13518 0.14205 0.14919 0.15187 0.16492 0.16991 0.17159 0.17545 0.17784 0.18343 0.19049 0.19291 0.19360 0.20133 0.20519 0.21417 0.21786 0.22083 0.22632 0.23476 0.24064 0.24368 0.24571 0.24889 0.25552 0.25895 0.26485 0.27180 0.27474 0.28164 0.28605 0.29421 0.29983 0.30160 0.30459 0.30599 0.31464 0.32165 0.32572 0.33569 0.33802 0.33887 0.34122 0.34284 0.34715 0.35082 0.35433 0.35591 0.35995 0.36418 0.36551 0.36920 0.37689 0.38005 0.38704 0.39334 0.39771 0.41370 0.41535 0.42273 0.42692 0.43410 0.43880 0.44487 0.45311 0.45771 0.46081 0.46732 0.47252 0.47624 0.48621 0.49068 0.50026 0.50821 0.51584 0.52359 0.53154 0.53510 0.53857 0.54122 0.55472 0.55918 0.56450 0.58034 0.58705 0.58822 0.59552 0.60346 0.60992 0.62613 0.63371 0.65423 0.66948 0.68359 0.69721 0.70569 0.71418 0.72369 0.73594 0.73939 0.75731 0.76434 0.77339 0.77956 0.79291 0.81960 0.82252 0.82417 0.84523 0.85448 0.86224 0.87482 0.88273 0.89254 0.91675 0.92408 0.93554 0.94183 0.94461 0.95804 0.95963 0.96752 0.97746 0.98798 0.99797 1.02027 1.02792 1.04923 1.05263 1.06792 1.09462 1.10439 1.11133 1.11840 1.12740 1.13257 1.13826 1.15096 1.15365 1.16238 1.17843 1.17967 1.18758 1.21351 1.22528 1.23742 1.24702 1.25400 1.26504 1.28646 1.30017 1.32952 1.42504 1.43547 1.65314 1.67182 1.71097 1.71378 1.75306 1.76941 22.21693 22.37310 22.46607 22.49084 22.53341 22.54081 22.56973 22.58102 22.59368 22.61401 22.61713 22.62992 22.63168 22.63474 22.66392 22.67036 22.69737 22.70853 22.75173 22.75701 22.77963 22.79241 41.49421 41.52177 41.53202 41.53235 41.55463 41.57293 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.307360 -0.154253 -0.178319 -0.185503 -0.386664 -0.372686 0.132810 0.098404 0.207823 0.213296 0.037196 0.151382 0.041755 -0.088201 0.322723 0.311889 -0.211934 -0.187290 -0.830258 -0.824614 0.139403 0.177517 -0.412124 -0.406050 -0.352475 -0.411275 -0.187079 -0.202639 0.280464 0.270762 0.227118 0.226622 0.271881 0.270446 0.290781 0.295373 0.265655 0.227795 0.242496 0.243262 0.389176 0.362695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.307360 -0.154253 -0.178319 -0.185503 0.002512 -0.009991 0.132810 0.098404 0.207823 0.213296 0.037196 0.151382 0.041755 -0.088201 0.322723 0.311889 -0.211934 -0.187290 -0.051915 -0.055665 0.139403 0.177517 -0.121343 -0.110677 -0.086820 -0.183479 0.055417 0.040623 0.00000 -1.20761198e+00 5.56317858e-01 -2.79110813e-01 4.04638952e+02 1.51253590e+01 2.61420043e+02 -4.69863049e+00 1.76675952e+00 1.89464174e+02 -4.1457 -0.9511 -0.0004 0.0006 0.0008 9.7085 21.9696 32.9376 34.4855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8951 32.9266 34.3540 60.9665 74.1001 79.6201 102.9040 114.6673 128.0535 142.0854 146.7966 166.0792 174.3700 184.0959 232.0124 234.2079 248.8632 261.0401 318.6854 323.9022 340.3960 347.8269 356.0500 364.4315 382.6006 410.6770 415.5250 422.5631 426.5921 437.9326 441.2056 459.5142 481.7495 495.6896 500.0799 519.8009 533.9855 546.7171 549.3360 583.9079 595.9147 667.6744 670.1327 671.9858 703.7908 707.8265 732.1199 746.0470 778.1577 784.0990 792.4881 814.5411 832.4447 845.8568 874.4445 893.6150 913.1632 930.0023 932.7158 937.3238 992.5829 993.1916 997.4823 1003.9871 1017.9325 1032.7290 1035.8321 1053.7772 1065.6686 1090.8023 1111.3617 1154.3108 1168.5034 1178.4873 1184.8941 1213.6738 1240.9843 1261.8907 1264.9467 1280.9617 1295.1958 1310.5428 1330.3649 1380.2678 1389.4527 1390.7931 1402.6246 1415.8126 1431.9963 1441.9626 1443.7965 1453.2920 1454.6567 1460.0434 1464.4225 1469.9076 1523.6198 1526.6570 1539.9836 1543.1369 1577.8429 1583.6216 1594.8084 1599.8339 1620.5397 1634.0809 2773.6160 2986.5096 2988.4898 3070.4752 3072.5155 3111.2883 3112.3585 3117.1741 3147.1336 3155.2605 3169.3264 3175.8756 3181.5055 3534.0055 6.6720 7.5232 6.4823 6.5330 8.4646 8.0322 3.9312 4.5039 1.0687 4.6185 1.1513 5.9799 5.2149 6.2901 4.9755 5.1598 5.5456 4.7347 3.5907 3.8240 5.3208 4.7258 6.6327 6.8093 10.1996 8.5595 6.6686 4.5149 1.3233 5.9772 6.0353 6.2050 8.1990 7.5495 4.9173 5.7197 4.6686 4.7065 4.7336 7.5535 6.7903 5.1647 6.4167 4.4587 3.8140 4.3174 6.7864 5.2924 2.6716 2.4988 2.3105 3.6983 2.5276 5.3088 6.1720 6.8542 1.4351 1.3284 3.6340 1.1571 1.5667 3.0239 1.3773 3.5698 2.5255 1.6266 1.6925 2.1381 2.4846 2.1704 2.4355 1.5563 1.4600 1.2327 1.9492 2.3292 2.2362 2.9584 3.8013 4.4556 3.0710 5.6577 4.6712 2.9549 1.2827 1.3415 7.6286 8.0276 3.5765 2.4885 2.3216 1.1956 1.2087 1.1137 1.1067 2.7664 9.6085 4.1538 8.2302 5.9959 5.1769 6.0503 6.9463 7.1372 6.9064 8.0033 1.0703 1.0393 1.0387 1.0925 1.0934 1.1003 1.1004 1.0896 1.0879 1.0913 1.0930 1.0975 1.0980 1.0657 0.0019 0.0048 0.0045 0.0143 0.0274 0.0300 0.0245 0.0349 0.0103 0.0549 0.0146 0.0972 0.0934 0.1256 0.1578 0.1668 0.2024 0.1901 0.2149 0.2364 0.3632 0.3369 0.4954 0.5328 0.8797 0.8505 0.6784 0.4750 0.1419 0.6754 0.6922 0.7719 1.1211 1.0929 0.7245 0.9105 0.7843 0.8288 0.8416 1.5174 1.4207 1.3565 1.6978 1.1862 1.1130 1.2745 2.1432 1.7355 0.9531 0.9052 0.8549 1.4457 1.0320 2.2379 2.7806 3.2248 0.7051 0.6769 1.8627 0.5989 0.9094 1.7574 0.8074 2.1201 1.5418 1.0221 1.0699 1.3989 1.6625 1.5215 1.7724 1.2218 1.1745 1.0087 1.6123 2.0214 2.0290 2.7755 3.5836 4.3076 3.0353 5.7252 4.8710 3.3168 1.4590 1.5288 8.8425 9.4809 4.3211 3.0485 2.8513 1.4878 1.5069 1.3987 1.3984 3.5217 13.1419 5.7039 11.4999 8.4123 7.5937 8.9399 10.4093 10.7629 10.6862 12.5912 4.8510 5.4614 5.4659 6.0685 6.0815 6.2756 6.2804 6.2378 6.3486 6.4014 6.4684 6.5217 6.5482 7.8418 2.5572 0.2920 1.4882 3.0671 1.2724 5.6056 1.1204 0.1634 1.3755 1.9953 1.1964 0.0075 0.4469 0.0883 1.2400 0.8703 2.5743 0.1513 1.1029 1.0850 0.6647 5.9805 1.8193 5.8491 17.9949 16.0933 1.9819 18.4418 78.6132 12.8692 31.4419 19.5787 1.7857 3.7332 1.6389 8.0954 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