Gaussian 09 GINC-KIMIK2068 CBGUSER 000226221 EM64L-G09RevD.01 8-Dec-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14635.inp" -scrdir="/scratch/" chk=000226221.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 7 37 8 38 23 25 24 26 6 7 11 8 12 9 27 10 28 15 17 16 18 13 29 14 30 14 31 32 19 33 20 34 21 35 22 36 23 39 24 40 23 41 24 42 43 44 45 46 47 48 1.4397 0.9794 1.4396 0.9794 1.375 1.4486 1.375 1.4486 1.4081 1.5201 1.4016 1.5201 1.4016 1.5118 1.1222 1.5118 1.1222 1.4085 1.3995 1.4085 1.3995 1.3965 1.0922 1.3965 1.0922 1.3973 1.0883 1.0883 1.3882 1.0925 1.3883 1.0925 1.3979 1.0926 1.3979 1.0926 1.4121 1.0877 1.4121 1.0877 1.4005 1.0844 1.4005 1.0844 1.0936 1.0938 1.0981 1.0938 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 8 23 24 6 6 7 5 5 8 1 1 1 5 5 9 2 2 2 6 6 10 7 7 15 8 8 16 5 5 13 6 6 14 11 11 14 12 12 13 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 3 3 19 4 4 20 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 37 38 25 26 7 11 11 8 12 12 5 9 27 9 27 27 6 10 28 10 28 28 15 17 17 16 18 18 13 29 29 14 30 30 14 31 31 13 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 39 39 24 40 40 23 41 41 24 42 42 19 21 21 20 22 22 43 44 45 44 45 45 46 47 48 47 48 48 110.8639 110.8649 117.9799 117.98 121.4334 119.4008 119.1471 121.4326 119.4012 119.1477 110.6398 109.1597 101.3004 113.6145 109.3148 112.1333 110.6419 109.1604 101.3002 113.6104 109.3166 112.1335 119.0056 121.3495 119.6187 119.0065 121.3484 119.6188 120.7977 119.3072 119.8863 120.7976 119.3077 119.886 119.7833 119.9948 120.2219 119.7833 119.9947 120.222 120.668 119.6728 119.6591 120.6679 119.6736 119.6584 120.9242 119.8783 119.1949 120.9241 119.8778 119.1954 118.6434 121.8693 119.4866 118.6433 121.8687 119.4873 118.4161 119.9143 121.6693 118.4161 119.9147 121.6689 112.6253 125.6475 121.7272 112.6257 125.647 121.7273 110.3202 110.3412 101.7202 112.0295 111.0016 110.9755 110.3415 101.7202 110.3201 110.9753 112.0296 111.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 37 37 37 38 38 38 25 25 23 23 23 26 26 24 24 24 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 1 1 5 5 27 27 2 2 6 6 28 28 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 5 5 29 29 6 6 30 30 11 11 31 31 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 8 8 8 23 23 25 25 25 24 24 26 26 26 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 5 9 27 6 10 28 19 21 43 44 45 20 22 46 47 48 8 12 8 12 1 9 27 1 9 27 13 29 13 29 2 10 28 2 10 28 14 30 14 30 15 17 15 17 15 17 16 18 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 14 31 14 31 13 32 13 32 12 32 12 32 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 3 21 3 21 4 22 4 22 3 19 3 19 4 20 4 20 -82.9846 42.7498 161.1855 -82.9667 42.7646 161.2007 179.1566 -0.8408 62.6388 -61.6846 -179.5124 179.1542 -0.8435 -61.6823 -179.5101 62.6413 -0.8818 -179.2998 -179.2979 2.2841 -173.9918 62.8166 -63.2659 4.4282 -118.7634 115.1542 -1.5178 177.4017 -179.9705 -1.0509 -173.9926 62.8162 -63.2649 4.4293 -118.7619 115.157 -1.5189 177.3993 -179.9734 -1.0552 89.2071 -88.9215 -146.7947 35.0767 -22.2168 159.6546 89.2266 -88.9024 -146.7748 35.0962 -22.1976 159.6734 -178.7444 1.1547 -0.5829 179.3163 178.6452 -1.9501 0.5279 179.9325 -178.7443 1.1553 -0.5824 179.3172 178.6448 -1.9512 0.5272 179.9312 -0.0552 179.9806 -178.9685 1.0673 -0.0541 179.9816 -178.966 1.0696 0.847 -179.1887 -179.1888 0.7754 0.2871 -179.9998 -179.612 0.101 0.2875 -179.9995 -179.6122 0.1008 -0.1795 179.644 -179.5881 0.2353 -0.1793 179.6438 -179.5873 0.2358 -179.9302 0.0673 0.3498 -179.6527 -179.9315 0.0664 0.3485 -179.6536 179.8756 -0.1216 0.0553 -179.9418 179.8766 -0.121 0.0568 -179.9408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17172 LenP2D= 53502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.34D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00270 0.00601 0.00687 0.00769 0.01048 0.01049 0.01168 0.01401 0.01464 0.01501 0.01982 0.01995 0.02012 0.02013 0.02023 0.02023 0.02057 0.02070 0.02081 0.02084 0.02093 0.02099 0.02099 0.02101 0.02103 0.02106 0.02108 0.02108 0.02122 0.02132 0.02133 0.02148 0.02151 0.02156 0.02314 0.02474 0.05172 0.06048 0.06323 0.06634 0.08716 0.08797 0.09914 0.09921 0.10601 0.10602 0.14670 0.15771 0.15976 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16010 0.16040 0.16052 0.16098 0.16167 0.16710 0.18699 0.19293 0.20168 0.21977 0.22000 0.22056 0.22105 0.22620 0.22969 0.23059 0.23267 0.24002 0.24044 0.24479 0.24957 0.25000 0.25026 0.25497 0.25634 0.28103 0.30380 0.30433 0.31218 0.31388 0.31723 0.33171 0.33862 0.33889 0.34058 0.34375 0.34389 0.34403 0.34513 0.34521 0.34526 0.34536 0.34557 0.34627 0.35009 0.35022 0.35040 0.35083 0.35471 0.35540 0.36701 0.38435 0.39052 0.39745 0.39978 0.41045 0.41237 0.41577 0.41651 0.41941 0.43840 0.44539 0.44879 0.44963 0.45427 0.45755 0.45817 0.45842 0.46089 0.47114 0.47196 0.48550 0.50041 0.50376 0.51436 0.51505 0.51912 RFO step: Lambda=-9.08110144D-08. 1 2 3 0.00230455 0.00000229 0.00000000 0.00000132 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.81256 1.87429 2.81266 1.87427 2.64929 2.76930 2.64928 2.76930 2.70299 2.90369 2.67224 2.90375 2.67221 2.88837 2.08773 2.88825 2.08776 2.68759 2.67492 2.68756 2.67494 2.67074 2.06759 2.67077 2.06755 2.66649 2.07110 2.07110 2.65377 2.07217 2.65382 2.07217 2.67132 2.07163 2.67127 2.07164 2.68260 2.06762 2.68259 2.06762 2.67791 2.06744 2.67795 2.06740 2.09273 2.09249 2.07817 2.09250 2.07818 2.09274 1.88443 1.88452 2.05219 2.05232 2.12004 2.07828 2.08486 2.11979 2.07850 2.08488 1.94890 1.90822 1.79674 1.99662 1.89995 1.90228 1.94885 1.90841 1.79675 1.99666 1.89988 1.90214 2.08652 2.12939 2.06544 2.08669 2.12924 2.06544 2.11804 2.06366 2.10105 2.11798 2.06329 2.10148 2.08666 2.09406 2.10246 2.08656 2.09412 2.10250 2.11471 2.08028 2.08819 2.11472 2.08027 2.08818 2.11736 2.08524 2.08044 2.11735 2.08528 2.08041 2.09018 2.12284 2.07016 2.09018 2.12282 2.07018 2.08380 2.08495 2.11441 2.08384 2.08491 2.11440 2.01170 2.17661 2.09487 2.01173 2.17661 2.09484 1.94269 1.94284 1.83434 1.91305 1.91470 1.91477 1.94288 1.83432 1.94272 1.91476 1.91306 1.91467 -1.61652 0.61082 2.63114 -1.61950 0.60800 2.62825 3.13687 -0.00019 1.07323 -1.06670 -3.13841 3.13658 -0.00039 -1.06624 -3.13794 1.07373 0.01788 -3.11796 -3.11819 0.02915 -2.94930 1.15499 -0.97743 0.18675 -1.99215 2.15862 -0.01922 3.09085 3.12779 -0.04534 -2.95089 1.15315 -0.97907 0.18493 -1.99422 2.15675 -0.01906 3.09101 3.12817 -0.04494 1.43330 -1.64220 -2.64963 0.55806 -0.51849 2.68920 1.43506 -1.64070 -2.64774 0.55968 -0.51676 2.69067 -3.07734 0.05877 0.00057 3.13668 3.07334 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0.00002 0.00004 0.00017 0.00019 0.00057 0.00055 0.00065 0.00063 0.00079 0.00076 0.00072 0.00066 0.00066 0.00060 0.00082 0.00075 -0.00002 -0.00007 0.00000 -0.00005 0.00000 0.00006 -0.00003 0.00003 -0.00002 -0.00007 0.00004 -0.00001 0.00002 0.00006 -0.00005 -0.00001 0.00010 0.00007 0.00008 0.00006 0.00007 0.00006 0.00004 0.00004 -0.00012 -0.00012 -0.00010 -0.00010 0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00008 0.00000 0.00008 0.00000 0.00007 -0.00005 0.00006 -0.00006 0.00000 -0.00002 0.00003 -0.00006 0.00002 -0.00005 0.00001 -0.00005 0.00002 -0.00010 0.00009 -0.00009 0.00008 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00007 0.00000 0.00006 0.00000 -0.00007 0.00001 -0.00007 0.00001 -0.00010 -0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00011 -0.00012 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00012 -0.00002 -0.00009 0.00000 0.00003 -0.00005 0.00011 0.00001 0.00031 -0.00030 -0.00001 0.00029 -0.00028 -0.00001 -0.00003 -0.00017 0.00020 -0.00004 -0.00018 0.00022 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00011 -0.00010 -0.00001 0.00011 -0.00009 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00004 -0.00001 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00158 -0.00167 -0.00170 -0.00164 -0.00177 -0.00175 -0.00015 -0.00020 0.00007 0.00008 0.00007 -0.00017 -0.00016 0.00012 0.00012 0.00011 -0.00020 -0.00001 -0.00013 0.00006 -0.00102 -0.00096 -0.00098 -0.00108 -0.00103 -0.00105 -0.00005 0.00002 0.00002 0.00008 -0.00087 -0.00075 -0.00082 -0.00106 -0.00094 -0.00100 -0.00005 0.00003 0.00013 0.00022 0.00225 0.00235 0.00219 0.00229 0.00228 0.00238 0.00227 0.00234 0.00211 0.00218 0.00223 0.00230 0.00013 0.00008 0.00002 -0.00003 -0.00015 -0.00027 -0.00006 -0.00018 0.00010 0.00006 0.00002 -0.00001 -0.00010 -0.00021 -0.00004 -0.00015 0.00003 -0.00005 -0.00003 -0.00011 0.00004 -0.00005 -0.00004 -0.00013 -0.00002 0.00006 0.00006 0.00014 0.00003 0.00001 0.00009 0.00007 0.00003 0.00002 0.00006 0.00005 0.00004 0.00002 0.00016 0.00014 0.00002 0.00001 0.00013 0.00012 -0.00009 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00006 0.00002 0.00008 0.00004 0.00002 0.00002 0.00004 0.00004 2.81265 1.87429 2.81274 1.87427 2.64936 2.76925 2.64934 2.76924 2.70299 2.90367 2.67227 2.90370 2.67223 2.88832 2.08773 2.88820 2.08777 2.68749 2.67501 2.68748 2.67502 2.67070 2.06757 2.67073 2.06753 2.66645 2.07110 2.07110 2.65384 2.07217 2.65388 2.07217 2.67124 2.07164 2.67120 2.07165 2.68249 2.06761 2.68249 2.06761 2.67792 2.06743 2.67795 2.06740 2.09272 2.09248 2.07817 2.09249 2.07817 2.09273 1.88436 1.88446 2.05209 2.05219 2.12002 2.07827 2.08488 2.11977 2.07852 2.08488 1.94888 1.90823 1.79672 1.99656 1.90007 1.90226 1.94876 1.90841 1.79678 1.99660 1.90000 1.90215 2.08683 2.12909 2.06543 2.08698 2.12896 2.06542 2.11801 2.06349 2.10125 2.11794 2.06311 2.10170 2.08670 2.09406 2.10243 2.08658 2.09412 2.10248 2.11470 2.08038 2.08809 2.11471 2.08038 2.08808 2.11740 2.08516 2.08049 2.11739 2.08521 2.08045 2.09018 2.12277 2.07023 2.09017 2.12276 2.07026 2.08375 2.08499 2.11441 2.08378 2.08495 2.11442 2.01171 2.17654 2.09492 2.01174 2.17654 2.09489 1.94270 1.94285 1.83432 1.91304 1.91471 1.91478 1.94288 1.83429 1.94273 1.91477 1.91304 1.91468 -1.61810 0.60915 2.62944 -1.62114 0.60623 2.62650 3.13672 -0.00039 1.07330 -1.06662 -3.13833 3.13641 -0.00056 -1.06612 -3.13783 1.07384 0.01768 -3.11797 -3.11833 0.02921 -2.95031 1.15403 -0.97841 0.18567 -1.99318 2.15757 -0.01926 3.09086 3.12780 -0.04526 -2.95175 1.15240 -0.97988 0.18388 -1.99516 2.15575 -0.01911 3.09105 3.12831 -0.04473 1.43554 -1.63985 -2.64745 0.56034 -0.51620 2.69159 1.43733 -1.63836 -2.64563 0.56187 -0.51453 2.69297 -3.07721 0.05885 0.00059 3.13665 3.07319 -0.08638 -0.00299 3.12063 -3.07758 0.05877 0.00050 3.13685 3.07349 -0.08624 -0.00298 3.12047 -0.00158 3.13981 -3.11103 0.03036 -0.00174 3.13967 -3.11120 0.03021 0.01219 -3.12922 -3.12920 0.01257 0.00212 -3.13820 -3.13391 0.00895 0.00216 -3.13803 -3.13417 0.00882 0.00262 3.13549 -3.12104 0.01183 0.00276 3.13558 -3.12075 0.01207 -3.13983 -0.00250 0.00053 3.13786 -3.13959 -0.00240 0.00064 3.13784 3.13707 0.00016 0.00435 -3.13256 3.13673 -0.00003 0.00407 -3.13269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.009661 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685837e-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 R49 R50 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 7 37 8 38 23 25 24 26 6 7 11 8 12 9 27 10 28 15 17 16 18 13 29 14 30 14 31 32 19 33 20 34 21 35 22 36 23 39 24 40 23 41 24 42 43 44 45 46 47 48 1.4883 0.9918 1.4884 0.9918 1.4019 1.4655 1.4019 1.4655 1.4304 1.5366 1.4141 1.5366 1.4141 1.5285 1.1048 1.5284 1.1048 1.4222 1.4155 1.4222 1.4155 1.4133 1.0941 1.4133 1.0941 1.411 1.096 1.096 1.4043 1.0965 1.4043 1.0965 1.4136 1.0963 1.4136 1.0963 1.4196 1.0941 1.4196 1.0941 1.4171 1.094 1.4171 1.094 1.1074 1.1073 1.0997 1.1073 1.0997 1.1074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 8 23 24 6 6 7 5 5 8 1 1 1 5 5 9 2 2 2 6 6 10 7 7 15 8 8 16 5 5 13 6 6 14 11 11 14 12 12 13 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 3 3 19 4 4 20 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 37 38 25 26 7 11 11 8 12 12 5 9 27 9 27 27 6 10 28 10 28 28 15 17 17 16 18 18 13 29 29 14 30 30 14 31 31 13 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 39 39 24 40 40 23 41 41 24 42 42 19 21 21 20 22 22 43 44 45 44 45 45 46 47 48 47 48 48 107.9699 107.9749 117.5821 117.5892 121.4692 119.0766 119.4535 121.4552 119.0892 119.4549 111.6635 109.333 102.9456 114.3978 108.859 108.9925 111.6611 109.3436 102.9462 114.4 108.8552 108.9847 119.5491 122.0049 118.3412 119.5586 121.9964 118.3409 121.3548 118.2389 120.3815 121.3515 118.2178 120.4058 119.5571 119.9806 120.4624 119.5509 119.9845 120.4646 121.1639 119.191 119.6444 121.1648 119.1909 119.6437 121.3159 119.4756 119.2006 121.3153 119.478 119.1987 119.7588 121.6298 118.6113 119.7583 121.6289 118.6127 119.3929 119.4586 121.1465 119.3951 119.4565 121.1465 115.2621 124.7103 120.027 115.2635 124.7107 120.0253 111.3079 111.3167 105.1 109.6099 109.7042 109.7081 111.3186 105.0986 111.3095 109.7074 109.61 109.7024 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 37 37 37 38 38 38 25 25 23 23 23 26 26 24 24 24 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 1 1 5 5 27 27 2 2 6 6 28 28 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 5 5 29 29 6 6 30 30 11 11 31 31 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 8 8 8 23 23 25 25 25 24 24 26 26 26 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 5 9 27 6 10 28 19 21 43 44 45 20 22 46 47 48 8 12 8 12 1 9 27 1 9 27 13 29 13 29 2 10 28 2 10 28 14 30 14 30 15 17 15 17 15 17 16 18 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 14 31 14 31 13 32 13 32 12 32 12 32 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 3 21 3 21 4 22 4 22 3 19 3 19 4 20 4 -92.6196 34.9975 150.7532 -92.7905 34.8359 150.5875 179.7295 -0.011 61.4915 -61.1171 -179.8175 179.7125 -0.0225 -61.0911 -179.7908 61.5202 1.0242 -178.6462 -178.6593 1.6704 -168.9822 66.176 -56.0026 10.7001 -114.1417 123.6798 -1.101 177.0924 179.209 -2.5976 -169.0734 66.0706 -56.0965 10.5958 -114.2602 123.5727 -1.0918 177.102 179.2311 -2.575 82.1218 -94.0912 -151.8128 31.9742 -29.707 154.0799 82.2228 -94.0051 -151.7046 32.0675 -29.6082 154.1639 -176.3188 3.3672 0.0327 179.7186 176.0892 -4.9339 -0.1678 178.8092 -176.3378 3.3639 0.0277 179.7294 176.1035 -4.9295 -0.1685 178.7984 -0.0924 179.9009 -178.2475 1.7459 -0.1018 179.8928 -178.2565 1.7381 0.7001 -179.2944 -179.2932 0.7123 0.1195 -179.8062 -179.565 0.5093 0.1222 -179.797 -179.5781 0.5027 0.1481 179.6494 -178.8316 0.6697 0.1567 179.6549 -178.8131 0.6852 -179.8935 -0.1399 0.0344 179.788 -179.8829 -0.1346 0.0387 179.787 179.737 0.0081 0.2444 -179.4846 179.7204 -0.0028 0.2309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816936 0.000000 6.265086 6.743888 0.000000 6.743684 6.265109 9.049613 0.000000 2.434346 3.755827 6.475943 6.639999 0.000000 3.755824 2.434363 6.640165 6.475857 1.408111 0.000000 1.439661 4.412366 5.662323 6.038291 1.520077 2.554587 0.000000 4.412377 1.439640 6.038451 5.662332 2.554580 1.520081 2.993623 0.000000 2.405556 4.455192 4.152573 6.543840 2.537156 3.165639 1.511772 3.139496 0.000000 4.455128 2.405556 6.543942 4.152574 3.165553 2.537106 3.139424 1.511778 3.519886 0.000000 2.714827 4.853848 7.449883 7.702069 1.401640 2.425938 2.520051 3.832307 3.596653 4.461342 0.000000 4.853827 2.714883 7.702312 7.449771 2.425940 1.401637 3.832310 2.520060 4.461444 3.596601 2.784717 0.000000 4.108168 5.000275 8.417418 8.525684 2.432915 2.808223 3.814297 4.327979 4.783293 5.133544 1.396470 2.416872 0.000000 5.000232 4.108227 8.525946 8.417216 2.808226 2.432912 4.327978 3.814304 5.133648 4.783211 2.416871 1.396471 1.397348 0.000000 3.230286 5.004035 3.602959 6.030855 3.766833 4.229213 2.516831 3.761783 1.408525 3.734702 4.904026 5.590554 6.119597 6.406620 0.000000 5.003586 3.230471 6.030738 3.602967 4.228907 3.766709 3.761353 2.516841 3.734338 1.408517 5.590234 4.903988 6.406382 6.119481 3.407250 0.000000 3.251712 4.634974 3.705000 7.820046 2.959609 3.429457 2.538803 3.567695 1.399506 4.407239 3.769091 4.461020 4.738814 5.026826 2.427145 4.716112 0.000000 4.635247 3.251540 7.820276 3.704999 3.429581 2.959621 3.567942 2.538800 4.407490 1.399511 4.461097 3.768973 5.026789 4.738691 4.716638 2.427144 5.391304 0.000000 4.448599 5.630148 2.319098 6.927133 4.912191 5.228099 3.801487 4.601504 2.430207 4.728834 6.023665 6.511923 7.170015 7.378382 1.388247 4.174512 2.808406 5.870388 0.000000 5.629688 4.448749 6.927001 2.319100 5.227804 4.912073 4.601103 3.801502 4.728504 2.430206 6.511581 6.023604 7.378105 7.169860 4.174462 1.388256 5.869931 2.808407 4.941304 0.000000 4.473031 5.307539 2.469078 8.554097 4.326680 4.606476 3.825675 4.450323 2.433796 5.290128 5.140218 5.568916 6.028885 6.211761 2.814138 5.315234 1.397866 6.439832 2.456662 6.459521 0.000000 5.307719 4.472905 8.554281 2.469081 4.606511 4.326652 4.450474 3.825671 5.290300 2.433795 5.568896 5.140083 6.211639 6.028711 5.315666 2.814138 6.439799 1.397860 6.459906 2.456662 7.431173 0.000000 4.941261 5.752943 1.374955 8.143401 5.118840 5.367057 4.295078 4.882937 2.783707 5.407808 6.102755 6.484903 7.113029 7.276439 2.408420 5.064807 2.403877 6.627066 1.412057 6.040824 1.400489 7.421447 0.000000 5.752780 4.941271 8.143429 1.374957 5.366909 5.118759 4.882801 4.295083 5.407733 2.783705 6.484695 6.102651 7.276213 7.112850 5.064996 2.408420 6.626834 2.403877 6.041015 1.412050 7.421266 1.400496 7.149081 0.000000 7.151720 7.330237 1.448609 10.351605 7.165428 7.266892 6.569485 6.785248 5.078078 7.525790 8.006726 8.150980 8.826529 8.886661 4.823942 7.155166 4.269349 8.825378 3.663118 8.165150 2.874312 9.685859 2.420308 9.375023 0.000000 7.330230 7.151665 10.351699 1.448607 7.266816 7.165361 6.785246 6.569486 7.525828 5.078076 8.150825 8.006581 8.886427 8.826301 7.155400 4.823946 8.825282 4.269344 8.165380 3.663116 9.685796 2.874312 9.375103 2.420311 11.646764 0.000000 1.991286 4.410624 6.140995 4.950726 2.167608 2.883427 1.122237 2.997379 2.196196 2.586411 3.216752 4.194069 4.429109 4.823705 2.660608 3.105862 3.453828 2.809910 4.038779 3.704813 4.615368 3.464640 4.825158 3.842568 7.197203 5.673978 0.000000 4.410652 1.991262 4.950908 6.141010 2.883436 2.167630 2.997383 1.122232 2.586497 2.196200 4.194095 3.216794 4.823750 4.429162 3.106340 2.660568 2.809630 3.453868 3.705271 4.038764 3.464468 4.615399 3.842730 4.825168 5.673984 7.197229 3.206344 0.000000 2.289390 5.842670 7.643575 8.050702 2.157844 3.413271 2.702877 4.709284 3.805528 5.176438 1.092228 3.876753 2.159423 3.406804 5.048830 6.183394 4.039140 5.122171 6.180655 6.993019 5.386471 6.071007 6.303680 6.926917 8.226992 8.442785 3.418004 4.969508 0.000000 5.842656 2.289472 8.050967 7.643550 3.413272 2.157844 4.709291 2.702897 5.176539 3.805527 3.876749 1.092224 3.406799 2.159417 6.183782 5.048934 5.122026 4.038983 6.993433 6.180735 6.070966 5.386332 6.927137 6.303652 8.442916 8.226890 4.969499 3.418042 4.968868 0.000000 4.706754 6.054097 9.249068 9.418389 3.416661 3.896469 4.676985 5.416218 5.666449 6.186611 2.157335 3.405273 1.088309 2.160540 7.018970 7.459750 5.557326 5.986446 8.062297 8.387316 6.820534 7.100630 7.958522 8.212207 9.591418 9.682055 5.309208 5.892855 2.484841 4.308325 0.000000 6.054051 4.706825 9.418699 9.248856 3.896473 3.416660 5.416218 4.676995 6.186725 5.666370 3.405274 2.157336 2.160542 1.088310 7.460011 7.018900 5.986495 5.557150 8.387631 8.062179 7.100775 6.820309 8.212469 7.958336 9.682338 9.591147 5.892807 5.309269 4.308333 2.484834 2.492983 0.000000 3.303877 5.301908 4.468271 5.135576 4.079696 4.563657 2.708307 4.027843 2.168196 3.573592 5.226118 5.964338 6.484733 6.796665 1.092502 3.073211 3.415541 4.363126 2.149837 3.506291 3.906598 4.695311 3.402920 4.302864 5.780191 6.239193 2.405833 3.607495 5.318868 6.558779 7.381267 7.865793 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5.946208 0.000000 6.359897 7.072036 0.000000 7.064658 6.360548 9.832158 0.000000 2.502933 3.839174 6.617727 6.873181 0.000000 3.839097 2.502966 6.875466 6.617554 1.430361 0.000000 1.488345 4.492421 5.768902 6.389168 1.536566 2.588763 0.000000 4.492113 1.488393 6.393654 5.768890 2.588616 1.536601 3.034447 0.000000 2.461217 4.576810 4.243576 7.016019 2.576330 3.247942 1.528460 3.270108 0.000000 4.573997 2.461367 7.019013 4.243596 3.246865 2.576339 3.268182 1.528397 3.760507 0.000000 2.796082 4.945132 7.520273 7.937242 1.414090 2.451840 2.549025 3.873974 3.613029 4.541491 0.000000 4.945159 2.795899 7.939140 7.521887 2.451983 1.414072 3.874140 2.549059 4.542195 3.613933 2.805289 0.000000 4.203429 5.102831 8.514552 8.699523 2.465128 2.845027 3.862030 4.381212 4.823520 5.201827 1.413294 2.440411 0.000000 5.102982 4.203294 8.699602 8.516155 2.845220 2.465089 4.381363 3.862057 5.201772 4.824350 2.440473 1.413311 1.411044 0.000000 3.230978 5.209951 3.681815 6.671148 3.840130 4.368529 2.550091 3.969964 1.422211 4.087659 4.944704 5.732876 6.192400 6.523832 0.000000 5.205545 3.232206 6.673478 3.681840 4.366598 3.839802 3.966637 2.550148 4.086081 1.422196 5.731231 4.945446 6.523195 6.192886 3.913582 0.000000 3.366662 4.742978 3.761279 8.270695 3.006164 3.515320 2.575495 3.714270 1.415508 4.640532 3.778656 4.539355 4.763630 5.082955 2.436743 5.061350 0.000000 4.739711 3.365970 8.273104 3.761290 3.514639 3.006486 3.712512 2.575341 4.640490 1.415516 4.539229 3.780192 5.083880 4.765378 5.062533 2.436734 5.608458 0.000000 4.462491 5.897842 2.383123 7.654854 5.005218 5.406753 3.850549 4.879173 2.462086 5.145611 6.066180 6.694975 7.247145 7.518055 1.404315 4.768933 2.821243 6.269928 0.000000 5.891816 4.463639 7.656009 2.383132 5.404501 5.004924 4.875016 3.850603 5.143065 2.462106 6.693041 6.067295 7.517512 7.248038 4.767465 1.404340 6.267961 2.821259 5.627364 0.000000 4.569802 5.494147 2.497226 9.100614 4.402175 4.747787 3.876226 4.680549 2.466162 5.606888 5.160915 5.706729 6.070053 6.306575 2.825735 5.762794 1.413600 6.730926 2.456952 6.960939 0.000000 5.489092 4.569445 9.102081 2.497244 4.746502 4.402313 4.677676 3.876083 5.605694 2.466142 5.706030 5.162591 6.307332 6.071965 5.762655 2.825707 6.729994 1.413577 6.961735 2.456945 7.796248 0.000000 5.016064 6.027483 1.401946 8.823507 5.233866 5.566727 4.371555 5.187182 2.844937 5.821324 6.157608 6.685911 7.197070 7.426688 2.442590 5.633321 2.443916 7.015443 1.419569 6.677773 1.417088 7.895365 0.000000 6.021146 5.016555 8.824373 1.401941 5.564738 5.233767 5.183221 4.371536 5.819031 2.844961 6.684368 6.159126 7.426737 7.198576 5.631980 2.442602 7.013651 2.443941 6.677642 1.419565 7.894601 1.417109 7.744422 0.000000 7.244836 7.626422 1.465452 11.090081 7.274618 7.468762 6.653964 7.115517 5.150182 7.965164 8.034727 8.350470 8.872816 9.013185 4.893760 7.758109 4.303084 9.237228 3.726464 8.848884 2.890515 10.188296 2.452659 10.011449 0.000000 7.619029 7.245237 11.089871 1.465452 7.466801 7.274687 7.111347 6.654028 7.962397 5.150314 8.348971 8.036723 9.013665 8.874990 7.755893 4.893857 9.234982 4.303230 8.847650 3.726524 10.186870 2.890686 10.010499 2.452746 12.336675 0.000000 2.042653 4.394748 6.203701 5.300442 2.163103 2.850724 1.104778 2.914320 2.157735 2.615765 3.277177 4.190683 4.499982 4.867673 2.661162 3.185706 3.427515 2.941143 4.052070 3.904296 4.604412 3.714011 4.849215 4.132614 7.235852 6.035834 0.000000 4.395999 2.042713 5.305388 6.203475 2.851073 2.163094 2.915467 1.104792 2.618835 2.157590 4.190763 3.276560 4.867287 4.499400 3.190258 2.660730 2.943625 3.427574 3.909476 4.051720 3.717470 4.604360 4.137339 4.849024 6.040168 7.235807 2.950154 0.000000 2.346988 5.928239 7.644523 8.321577 2.158900 3.435004 2.713726 4.743920 3.787716 5.257253 1.094120 3.898929 2.181424 3.435610 5.036574 6.335608 4.020587 5.202256 6.158225 7.199028 5.360362 6.225081 6.295346 7.152654 8.188962 8.681782 3.490748 4.944038 0.000000 5.928019 2.346249 8.324376 7.646966 3.434936 2.158633 4.743818 2.713365 5.258028 3.788701 3.898905 1.094098 3.435711 2.181681 6.337517 5.037754 5.202636 4.022166 7.201523 6.160005 6.226305 5.362409 7.154875 6.297512 8.684298 8.191793 4.943397 3.489460 4.992648 0.000000 4.799946 6.164995 9.303875 9.599137 3.453231 3.940938 4.727433 5.477104 5.697123 6.261464 2.178671 3.438339 1.095981 2.181803 7.073920 7.585126 5.567980 6.047736 8.110834 8.536336 6.834059 7.201533 8.009037 8.370327 9.589115 9.813656 5.400869 5.944813 2.514491 4.349469 0.000000 6.165140 4.799818 9.599148 9.306584 3.941131 3.453228 5.477254 4.727525 6.261370 5.698362 3.438394 2.178729 2.181826 1.095981 7.585787 7.074986 6.046686 5.570259 8.536893 8.112536 7.200607 6.836794 8.370202 8.011472 9.813022 9.592524 5.945233 5.400133 4.349283 2.514962 2.522372 0.000000 3.265630 5.505582 4.549863 5.828819 4.153383 4.696927 2.737068 4.207988 2.178604 3.914934 5.281320 6.107826 6.574430 6.924885 1.096544 3.565258 3.430060 4.724787 2.167446 4.133577 3.922267 5.180751 3.435860 4.917322 5.857076 6.896678 2.429917 3.618538 5.323334 6.711409 7.457937 8.004394 0.000000 5.501616 3.267580 5.831520 4.549888 4.694864 4.152881 4.204747 2.737215 3.913170 2.178591 6.105867 5.281659 6.923747 6.574376 3.565176 1.096545 4.723433 3.430055 4.135255 2.167461 5.180858 3.922240 4.918853 3.435868 6.899231 5.857160 3.614216 2.429250 6.709257 5.324128 8.003161 7.458381 3.401218 0.000000 3.518833 4.676004 4.659304 8.742766 2.666532 3.168573 2.787683 3.756008 2.175441 4.880944 3.139626 3.926082 3.925503 4.262071 3.432738 5.561565 1.096259 5.712140 3.917369 6.815355 2.170743 6.949164 3.434104 7.429452 4.957339 9.604412 3.774012 3.209330 3.476145 4.648412 4.671337 5.165802 4.338822 5.340294 0.000000 4.674174 3.517490 8.745471 4.659286 3.168909 2.667246 3.755553 2.787517 4.881826 2.175478 3.927034 3.141403 4.263897 3.927803 5.563442 3.432747 5.712899 1.096262 6.817777 3.917386 6.950658 2.170704 7.431681 3.434112 9.606913 4.957456 3.208485 3.774267 4.649162 3.477567 5.167778 4.673985 5.342342 4.338839 5.612060 0.000000 0.991834 6.394182 5.918369 7.958880 2.937612 4.291219 2.027256 4.989566 2.456122 5.283137 3.052083 5.334779 4.419033 5.398863 3.267240 5.868390 3.027324 5.597826 4.281600 6.648835 4.106188 6.417495 4.629897 6.900650 6.695191 8.571298 2.826859 4.731312 2.468245 6.329878 4.920503 6.433623 3.542031 6.014354 3.162048 5.519332 0.000000 6.393539 0.991823 7.965137 5.917892 4.292053 2.939058 4.989486 2.027351 5.285222 2.455541 5.336137 3.054920 5.401046 4.421949 5.871495 3.267122 5.600742 3.026204 6.653448 4.281381 6.421932 4.105113 6.905877 4.629294 8.577937 6.694720 4.729314 2.826436 6.331096 2.471497 6.435945 4.923926 6.016864 3.542457 5.521452 3.160857 6.951768 0.000000 5.262148 6.625707 2.560324 7.707681 5.972857 6.338112 4.735097 5.662940 3.461601 5.730514 7.068080 7.655274 8.277073 8.533641 2.186511 5.105219 3.915156 6.846355 1.094140 5.762362 3.438217 7.366693 2.167919 6.882461 4.022800 8.958338 4.762944 4.710540 7.127662 8.114822 9.149137 9.558234 2.520587 4.411565 5.011214 7.508207 5.128169 7.325303 0.000000 6.619064 5.263676 7.708179 2.560369 6.335537 5.972423 5.658332 4.735171 5.727262 3.461607 7.652902 7.069082 8.532730 8.277755 5.102753 2.186523 6.843773 3.915171 5.761427 1.094139 7.365235 3.438227 6.881834 2.167930 8.959047 4.022851 4.705096 4.762482 8.111776 7.129462 9.557252 9.150691 4.408702 2.520584 7.505305 5.011229 7.320242 5.128193 5.691145 0.000000 5.397416 5.956920 2.789652 10.090630 5.031314 5.291401 4.745490 5.332370 3.449001 6.425758 5.620895 6.043247 6.350514 6.537293 3.919646 6.658166 2.171715 7.552158 3.455829 7.912771 1.094040 8.693187 2.192905 8.850512 2.588507 11.170717 5.555201 4.406410 5.845268 6.502304 7.032510 7.324503 5.016172 6.044529 2.486504 7.688419 4.845755 6.925011 4.349103 8.330540 0.000000 5.952010 5.396654 10.091887 2.789668 5.290428 5.031553 5.329870 4.745285 6.424732 3.448955 6.042945 5.622728 6.538539 6.352824 6.658037 3.919601 7.551329 2.171657 7.913429 3.455809 8.693165 1.094023 8.851146 2.192909 11.171933 2.588711 4.403687 5.555206 6.501427 5.847411 7.326020 7.035727 6.044433 5.016128 7.687080 2.486408 6.920379 4.844457 8.331778 4.349110 9.578654 0.000000 7.056808 8.054007 2.133866 11.592206 7.228825 7.579628 6.643436 7.446571 5.206174 8.357315 7.813318 8.412902 8.638723 8.912088 5.127952 8.293557 4.232497 9.550056 4.098798 9.408206 2.879799 10.549309 2.778489 10.482948 1.107426 12.771020 7.351689 6.419272 7.862329 8.845547 9.253604 9.698216 6.129869 7.525428 4.758249 9.821289 6.385596 9.019163 4.523184 9.600132 2.387858 11.481727 0.000000 7.426301 7.016980 2.133877 11.030845 7.074918 7.080404 6.659330 6.693080 5.199278 7.674845 7.857028 7.838486 8.558834 8.544884 5.122194 7.539390 4.225113 8.982252 4.094497 8.718342 2.874892 10.009925 2.775917 9.889764 1.107298 12.280820 7.249798 5.640398 8.147690 8.063089 9.304218 9.273485 6.125872 6.658872 4.743115 9.315314 6.940806 7.984114 4.519124 8.882584 2.378834 11.004889 1.809860 0.000000 8.214521 8.512052 2.048560 11.762219 8.329545 8.499789 7.648036 8.055184 6.128501 8.836906 9.118159 9.395165 9.969596 10.093079 5.714301 8.506519 5.368708 10.137462 4.431346 9.527802 3.962491 11.026947 3.327941 10.748279 1.099723 13.054021 8.168835 6.963207 9.256437 9.688224 10.688444 10.886288 6.598375 7.589069 6.053488 10.567079 7.666864 9.448494 4.486404 9.531404 3.682424 12.033016 1.804721 1.804660 0.000000 7.009206 7.426063 11.029929 2.133903 7.077924 7.074355 6.688690 6.658975 7.671770 5.199104 7.836308 7.858118 8.544499 8.560021 7.536985 5.122066 8.979475 4.224945 8.716747 4.094426 10.007859 2.874845 9.888230 2.775880 12.279921 1.107301 5.636327 7.249606 8.059925 8.149511 9.273196 9.306486 6.656364 6.125711 9.312208 4.742846 7.976867 6.939825 8.881567 4.519105 11.002923 2.378899 12.625519 12.278674 13.037491 0.000000 8.503870 8.215146 11.761265 2.048540 8.497471 8.329476 8.050474 7.648069 8.833487 6.128579 9.393245 9.120134 10.093283 9.971688 8.503480 5.714327 10.134630 5.368825 9.525724 4.431331 11.024887 3.962637 10.746591 3.327976 13.053368 1.099723 6.958435 8.168660 9.685135 9.259404 10.886614 10.691888 7.585587 6.598377 10.564089 6.053593 9.441106 7.666580 9.529773 4.486367 12.031221 3.682641 13.522337 13.037817 13.716219 1.804655 0.000000 8.048004 7.057531 11.593309 2.133892 7.578881 7.229896 7.443560 6.644075 8.355759 5.206804 8.412863 7.816532 8.914151 8.642398 8.292493 5.128446 9.549110 4.233143 9.408146 4.099141 10.549229 2.880354 10.483288 2.778836 12.772440 1.107433 6.415798 7.352109 8.844536 7.866327 9.700582 9.258639 7.523943 6.130373 9.820105 4.758930 9.013775 6.385565 9.600508 4.523431 11.481910 2.388354 13.211039 12.627891 13.524418 1.809870 1.804707 0.000000 0.2413448 0.1342932 0.1048965 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= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20100 NPrTT= 102990 LenC2= 16963 LenP2D= 52414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.84D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.50478596127 -1150.62761990859 -0.122833947315 -1150.85232721299 -0.224707304408 -1150.87457928679 -0.022252073795 -1150.88683827450 -0.012258987710 -1150.88878662689 -0.001948352394 -1150.88887976412 -0.000093137233 -1150.88889998529 -0.000020221169 -1150.88895209627 -0.000052110973 -1150.88896016566 -0.000008069389 -1150.88895832524 0.000001840413 -1150.88896054156 -0.000002216321 -1150.88896057547 -0.000000033904 -1150.88896057664 -0.000000001171 -1150.88896057681 -0.000000000168 -1150.88896057673 0.000000000076 -1150.88896058 16 1.146477386350e+03 -7.277791748082e+03 2.683969235847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -8.96229619e-05 -2.61305098e-01 1.98091800e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 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 1 1 1 1 1 1 1 1 0.007343976 -0.000368538 0.029246182 -0.007344806 -0.000840719 -0.029260494 -0.005432789 0.010703802 -0.002456589 0.005427307 0.010738565 0.002283327 0.002731865 0.002760633 0.004558097 -0.002727073 0.002625938 -0.004631373 0.011339123 0.002939257 -0.004792167 -0.011299615 0.003024406 0.004790853 0.012103676 0.000562821 -0.000636553 -0.012129608 0.000576213 0.000652617 -0.002957308 -0.000060395 0.009008007 0.002953636 -0.000212434 -0.009014664 -0.001143151 -0.009574781 0.003492604 0.001129096 -0.009650194 -0.003312059 0.006105348 0.003900958 0.003564667 -0.006106946 0.003849428 -0.003630538 -0.000330617 -0.009407064 0.000877140 0.000328964 -0.009413925 -0.000737838 0.000693774 -0.001289553 0.001426155 -0.000695281 -0.001311506 -0.001415658 -0.005028853 -0.001013205 -0.001002031 0.005031915 -0.000996648 0.001026804 0.005699335 0.010358096 0.002374657 -0.005684417 0.010319485 -0.002532308 0.000435087 0.013722766 0.000139889 -0.000420430 0.013716896 -0.000350965 -0.011100215 -0.002175368 -0.005568892 0.011098650 -0.002061993 0.005596796 0.000661491 0.000962780 0.000886924 -0.000661915 0.000969249 -0.000893475 -0.000616524 -0.004607959 0.002656957 0.000614795 -0.004650983 -0.002585058 0.002433446 -0.000214112 0.000711731 -0.002440386 -0.000235311 -0.000720354 0.000759018 -0.002530693 -0.001074642 -0.000754966 -0.002519485 0.001114433 -0.009940582 -0.001317434 0.000411883 0.009937845 -0.001319804 -0.000396728 -0.001312830 0.003823985 -0.000640833 0.001315393 0.003836260 0.000582905 -0.005634863 -0.002225681 -0.002290254 0.005622015 -0.002191990 0.002309694 -0.006701007 -0.005826633 0.002855905 -0.002482662 -0.005688657 -0.006633883 -0.007045549 -0.003139401 -0.002992882 0.002484907 -0.005583546 0.006723889 0.007046207 -0.003093398 0.003040369 0.006695526 -0.005870126 -0.002762246 0.029260494 0.006146712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.90441164791 -1150.90445159468 -0.000039946771 -1150.90445079182 0.000000802858 -1150.90445197540 -0.000001183575 -1150.90445199511 -0.000000019711 -1150.90445202300 -0.000000027894 -1150.90445202322 -0.000000000213 -1150.90445202325 -0.000000000038 -1150.90445202325 0.000000000000 -1150.90445202 9 1.145183174988e+03 -7.169713976032e+03 2.630654155738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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 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 -18.796650 -18.796630 -18.755218 -18.755206 -9.969451 -9.969417 -9.954075 -9.954058 -9.953975 -9.953950 -9.912696 -9.912667 -9.911315 -9.911288 -9.910986 -9.910960 -9.909756 -9.909723 -9.909230 -9.908972 -9.906707 -9.906678 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0.165956 0.167952 0.169717 0.176085 0.186829 0.187728 0.194351 0.195110 0.208051 0.208639 0.210710 0.219733 0.228591 0.229066 0.243555 0.247223 0.254397 0.256115 0.276797 0.279677 0.282043 0.288321 0.288350 0.292334 0.295409 0.299255 0.301167 0.308709 0.309385 0.314926 0.315399 0.327368 0.328713 0.330517 0.341745 0.347115 0.352011 0.354638 0.357017 0.368803 0.370070 0.371957 0.377994 0.384705 0.385710 0.390790 0.392474 0.394154 0.398552 0.409206 0.409346 0.417878 0.422273 0.427815 0.432028 0.433675 0.438026 0.439751 0.441240 0.452472 0.458082 0.467318 0.468153 0.480125 0.482241 0.501551 0.502349 0.519547 0.520610 0.531427 0.546127 0.559371 0.578754 0.579356 0.582269 0.602503 0.605226 0.611510 0.611876 0.619538 0.633221 0.637130 0.645652 0.659191 0.662632 0.665487 0.671103 0.681455 0.699162 0.707282 0.718593 0.742990 0.760050 0.762826 0.767641 0.784697 0.786937 0.790291 0.807891 0.814306 0.833884 0.841446 0.855028 0.869472 0.870267 0.891977 0.902451 0.914095 0.926575 0.928082 0.938547 0.944926 0.965805 0.968132 0.968579 0.983144 0.983810 1.015573 1.027063 1.034692 1.035636 1.043166 1.045268 1.053534 1.062342 1.074318 1.076627 1.082604 1.090970 1.105095 1.120277 1.153798 1.156499 1.175576 1.181249 1.188697 1.196983 1.224453 1.230609 1.278069 1.288820 1.308647 1.321021 1.391375 1.392947 1.406356 1.419529 1.494468 1.497903 1.527948 1.760415 1.771923 1.796484 1.801699 22.272735 22.340974 22.385492 22.508644 22.509329 22.537524 22.546263 22.568819 22.574554 22.578040 22.596483 22.633881 22.636505 22.681401 22.693346 22.716812 22.723039 22.723271 22.726368 22.779501 22.789280 22.802799 41.532849 41.549093 41.557568 41.560083 29.116432 29.116432 29.117959 29.117976 15.956988 15.957011 15.958314 15.958313 15.957802 15.957971 15.954538 15.954587 15.954455 15.954497 15.954240 15.954251 15.954604 15.954603 15.953814 15.953416 15.954255 15.954271 15.955445 15.956023 15.953438 15.955025 2.540735 2.540712 2.488481 2.506870 1.553461 1.555641 1.518881 1.621295 1.726314 1.601729 1.611558 1.662431 1.646535 1.645572 1.655043 1.706469 1.652466 1.434530 1.448820 1.595899 1.559568 1.542746 1.506089 1.340287 1.338416 1.261986 1.589166 1.514972 1.334732 1.434124 1.170137 1.163587 1.320782 1.543083 1.229260 1.291667 1.385930 1.432313 1.280332 1.211276 1.358518 1.279213 1.377071 1.362864 1.559578 1.577623 1.118979 1.192350 1.405755 1.312410 1.553513 1.579472 1.477440 1.547447 1.650362 2.009878 1.994523 1.948307 1.877980 1.221583 1.217152 1.904615 1.933662 1.403738 1.529313 1.746586 1.801106 1.394558 1.381628 1.597630 1.677880 1.497080 1.471571 1.885000 1.894759 1.575309 1.483636 1.629064 1.284461 1.251410 1.674178 1.324678 1.358179 1.506748 1.402393 1.252117 1.413756 1.610426 1.172515 1.340065 1.263355 1.502334 1.323097 1.690082 1.334012 1.580028 1.923783 1.200458 1.328745 1.740065 1.401002 1.387200 1.662177 1.763199 1.509617 1.297485 1.335890 1.570085 1.570810 1.449669 1.129463 1.127197 1.250963 1.121330 1.336609 1.404613 1.474750 1.587561 1.451635 1.764097 1.736663 1.744518 1.856667 1.300683 1.402571 1.433349 1.432339 1.880014 2.036267 1.805833 1.772271 1.742102 1.682001 1.820003 1.856614 1.768039 1.503938 1.547906 1.632040 1.677139 1.628398 2.021279 2.123322 1.737596 1.863855 1.684402 2.082346 1.672349 1.925030 1.863716 1.871078 1.704191 1.835576 2.080163 2.266605 1.799045 1.896765 1.954590 1.993307 2.191890 1.846663 2.183583 1.800764 2.102787 2.096427 2.033349 1.820952 2.212062 2.176841 1.934128 2.240118 2.142668 2.211874 2.325820 2.100396 2.602023 2.465011 2.835570 2.761027 3.179990 2.478772 2.547158 2.240609 2.039349 2.176799 2.136963 2.254224 2.529290 2.571147 2.404863 2.522250 2.511849 2.420046 2.711969 2.470483 2.701704 2.363327 2.223994 2.662542 2.783404 2.762388 2.684367 2.702540 2.623618 2.893689 2.826930 2.898153 2.811947 2.715308 2.868579 2.550622 2.935777 2.878699 2.920526 2.957257 2.879480 2.809235 2.726658 2.836205 2.519846 2.516000 2.926438 2.925995 2.870557 2.796235 2.726908 2.882441 2.996676 2.964274 2.863776 2.667355 2.897787 2.857834 2.896836 2.723284 2.848063 2.662553 2.807209 2.770779 2.868983 2.822085 2.830013 2.917108 3.159437 2.984336 3.006395 2.975803 3.037231 5.000548 5.047977 5.316047 5.266048 57.409815 57.407974 57.406585 57.391249 57.390901 57.409841 57.408255 57.410074 57.410365 57.408618 57.404569 57.400905 57.401903 57.400416 57.392424 57.389867 57.395162 57.402303 57.397906 57.383189 57.382826 57.385465 105.846253 105.844907 105.841267 105.841636 1.145183174988D+03 PT8516S Fri Dec 8 21:39:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H H -0.428425 -0.428423 -0.255968 -0.255970 0.265025 0.265037 -0.423762 -0.423791 0.436916 0.437046 -0.413183 -0.413236 -0.254287 -0.254307 -0.372282 -0.372326 -0.378374 -0.378419 -0.399169 -0.399180 -0.385837 -0.385811 0.323342 0.323348 -0.540496 -0.540506 0.267117 0.267118 0.264968 0.264953 0.229028 0.229032 0.257351 0.257332 0.264038 0.264035 0.340446 0.340441 0.260838 0.260842 0.248666 0.248659 0.222945 0.225711 0.245430 0.225711 0.245432 0.222947 0.00000 -9.96942 -9.95408 -9.95406 -9.95397 -9.95395 -9.91270 -9.91267 -9.91131 -9.91129 -9.91099 -9.91096 -9.90976 -9.90972 -9.90923 -9.90897 -9.90671 -9.90668 -9.90016 -9.89984 -9.89569 -9.89565 -0.97223 -0.97221 -0.92239 -0.92161 -0.78471 -0.78043 -0.77197 -0.71274 -0.70264 -0.68434 -0.68326 -0.67909 -0.67441 -0.64505 -0.64010 -0.60673 -0.59497 -0.55946 -0.55762 -0.53698 -0.53350 -0.52402 -0.51272 -0.48452 -0.48424 -0.46164 -0.45454 -0.44814 -0.43515 -0.43212 -0.41628 -0.41608 -0.41251 -0.40986 -0.40247 -0.40101 -0.38664 -0.38355 -0.38153 -0.38145 -0.37599 -0.37154 -0.36338 -0.36194 -0.35280 -0.34307 -0.34191 -0.33626 -0.31823 -0.31608 -0.31511 -0.29936 -0.29660 -0.29121 -0.28462 -0.28238 -0.28186 -0.27072 -0.26788 -0.23541 -0.23220 -0.22468 -0.21888 -0.21708 -0.21111 -0.19516 -0.19403 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304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85939 0.94850 0.91664 1.07303 1.34124 1.01092 0.30092 0.53339 0.32404 1.13239 0.85939 0.94849 0.91661 1.07275 1.33950 1.01296 0.30071 0.53214 0.32571 1.13233 0.85936 0.94559 0.90192 1.00831 1.16445 1.25602 0.19069 0.37785 0.42761 1.13233 0.85936 0.94559 0.90191 1.00861 1.16458 1.25560 0.19096 0.37805 0.42713 1.17438 0.81377 0.74933 0.45292 0.78206 0.90698 0.89866 0.20936 -0.12641 -0.14754 1.17438 0.81377 0.74933 0.45297 0.78208 0.90750 0.89811 0.20937 -0.12611 -0.14763 1.17440 0.81380 0.72864 0.73768 0.93705 0.91409 0.71151 0.16841 0.16861 0.05277 1.17440 0.81380 0.72865 0.73752 0.93693 0.91286 0.71284 0.16814 0.16896 0.05267 1.17436 0.81398 0.74957 0.41326 0.87501 0.90668 0.81527 -0.13181 -0.17218 0.18716 1.17436 0.81398 0.74956 0.41336 0.87496 0.90629 0.81577 -0.13150 -0.17013 0.18483 1.17438 0.81401 0.75041 0.56142 0.76445 0.91147 0.94121 0.26391 0.01336 0.21846 1.17438 0.81401 0.75041 0.56156 0.76442 0.91138 0.94134 0.26381 0.01371 0.21812 1.17441 0.81414 0.75325 0.54011 0.76630 0.93150 0.90836 0.23330 0.11102 0.01670 1.17441 0.81414 0.75324 0.54016 0.76629 0.93185 0.90801 0.23325 0.11333 0.01441 1.17440 0.81401 0.75317 0.55528 0.91226 0.91804 0.77855 0.15145 0.07460 0.22416 1.17440 0.81401 0.75316 0.55529 0.91215 0.91745 0.77925 0.15161 0.07414 0.22456 1.17438 0.81395 0.74949 0.57796 0.88877 0.94619 0.77627 0.03760 0.20242 0.19941 1.17438 0.81395 0.74949 0.57791 0.88870 0.94547 0.77707 0.03769 0.20282 0.19885 1.17434 0.81408 0.74779 0.55842 0.88368 0.94438 0.80055 0.05562 0.17758 0.21812 1.17434 0.81408 0.74778 0.55846 0.88359 0.94410 0.80092 0.05572 0.17799 0.21756 1.17431 0.81410 0.74487 0.53983 0.91793 0.89734 0.82282 0.15469 0.02784 0.26788 1.17431 0.81410 0.74487 0.53984 0.91786 0.89697 0.82326 0.15476 0.02777 0.26779 1.17449 0.81400 0.77687 0.33014 0.81943 0.89136 0.81309 -0.05011 -0.04170 0.15328 1.17449 0.81400 0.77687 0.33016 0.81945 0.88990 0.81452 -0.04995 -0.04056 0.15198 1.17435 0.81432 0.74843 0.68803 0.77205 0.94070 0.92236 0.10698 0.20289 0.16794 1.17435 0.81432 0.74843 0.68803 0.77219 0.94204 0.92088 0.10701 0.20369 0.16711 0.51340 0.22246 0.51341 0.22263 0.51301 0.22056 0.51299 0.22026 0.51627 0.25871 0.51626 0.25869 0.51447 0.23837 0.51447 0.23840 0.51366 0.22549 0.51366 0.22550 0.48714 0.16945 0.48711 0.16938 0.51154 0.23427 0.51153 0.23426 0.51529 0.24207 0.51529 0.24205 0.51168 0.26687 0.51151 0.26437 0.51291 0.24047 0.51151 0.26437 0.51291 0.24046 0.51168 0.26688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H H -0.440473 -0.440648 -0.264117 -0.264119 0.286485 0.286236 -0.406970 -0.406769 0.368695 0.368528 -0.413070 -0.413132 -0.249090 -0.249084 -0.355926 -0.356033 -0.366437 -0.366336 -0.374564 -0.374542 -0.361602 -0.361535 0.319161 0.319134 -0.538060 -0.538041 0.264134 0.263963 0.266423 0.266749 0.225023 0.225041 0.247163 0.247129 0.260848 0.260837 0.343414 0.343503 0.254198 0.254211 0.242645 0.242654 0.221447 0.224115 0.246616 0.224125 0.246626 0.221443 0.00000 3.71904555e-04 -3.04536065e-01 3.37610173e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.7741 0.0086 0.7741 -108.4542 -149.9199 -161.2986 0.0377 3.7286 -0.1086 31.4367 -10.0290 -21.4077 0.0377 3.7286 -0.1086 0.5795 -30.7425 -2.3634 0.8089 25.7427 -0.6956 -0.1979 -0.3901 -0.5026 34.5108 -6252.0461 -4049.0006 -1540.9285 4.5571 583.2052 1.6292 9.5946 42.9909 8.5901 -2219.6241 -1595.9509 -913.4171 4.9072 33.4731 0.4313 0 -1150.904452 3.335E-9 2.647E-5 23.372418,-7.4562988,-15.9161192,0.0280462,2.7721126,-0.0807177 C01 [X(C22H22O4)] 0.0003719 -0.3045361 0.0033761 @ -0.000003046 -0.000003164 0.000061934 0.000004036 -0.000009476 -0.000057536 -0.000043513 0.000011629 -0.000013498 0.000041841 0.000010214 0.000011853 -0.000016431 0.000028373 0.000042662 0.000026462 0.000022970 -0.000043693 -0.000009763 -0.000038365 -0.000119814 0.000004367 -0.000034347 0.000127346 0.000045638 0.000056456 0.000026591 -0.000039248 0.000049003 -0.000029617 -0.000001483 -0.000035651 -0.000003008 -0.000005473 -0.000036114 0.000001140 0.000000323 0.000018720 -0.000019616 -0.000001282 0.000018935 0.000021725 0.000024913 -0.000055339 -0.000013791 -0.000024135 -0.000052098 0.000012446 -0.000037869 0.000004994 -0.000009048 0.000034101 0.000007293 0.000004406 -0.000061268 0.000022905 -0.000023430 0.000058711 0.000022766 0.000022117 -0.000002868 -0.000011476 0.000000441 0.000004123 -0.000008979 0.000000893 0.000067012 -0.000027769 0.000024155 -0.000062021 -0.000029645 -0.000023493 0.000023862 -0.000006924 0.000009910 -0.000024989 -0.000008296 -0.000010160 0.000003099 0.000008274 0.000022856 -0.000009549 0.000008872 -0.000021414 0.000001877 0.000008667 -0.000005919 0.000000746 0.000011096 0.000005918 0.000003191 0.000001766 -0.000003102 -0.000003781 0.000001549 0.000004323 -0.000006814 0.000009962 0.000000784 0.000007227 0.000009401 -0.000000783 0.000008685 -0.000001501 -0.000000014 -0.000007165 -0.000001679 0.000000510 0.000002976 0.000007295 -0.000002386 -0.000002942 0.000004863 0.000002235 0.000010629 -0.000008066 0.000001135 -0.000010273 -0.000008612 -0.000002493 0.000002544 0.000006331 0.000002387 -0.000002986 0.000005138 -0.000002625 0.000003459 0.000005192 -0.000004712 -0.000001904 0.000003506 0.000006717 0.000002560 0.000001778 0.000001439 0.000002284 0.000003288 -0.000007415 -0.000002745 0.000001634 -0.000002348 -0.000003116 0.000004630 0.000003992 328.2329999999998 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226221 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15436.inp" -scrdir="/scratch/" chk=000226221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000033 0.029640 0.008259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.9721658624 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.946209 0.000000 6.359898 7.072037 0.000000 7.064658 6.360548 9.832157 0.000000 2.502933 3.839174 6.617727 6.873180 0.000000 3.839097 2.502966 6.875466 6.617554 1.430361 0.000000 1.488345 4.492421 5.768903 6.389168 1.536565 2.588763 0.000000 4.492113 1.488393 6.393654 5.768890 2.588617 1.536601 3.034447 0.000000 2.461218 4.576810 4.243576 7.016018 2.576329 3.247942 1.528460 3.270108 0.000000 4.573999 2.461367 7.019013 4.243596 3.246865 2.576339 3.268182 1.528397 3.760507 0.000000 2.796082 4.945132 7.520273 7.937242 1.414090 2.451840 2.549024 3.873974 3.613029 4.541491 0.000000 4.945159 2.795898 7.939140 7.521886 2.451984 1.414072 3.874140 2.549059 4.542195 3.613933 2.805290 0.000000 4.203429 5.102830 8.514552 8.699522 2.465129 2.845027 3.862030 4.381212 4.823520 5.201827 1.413295 2.440410 0.000000 5.102982 4.203293 8.699602 8.516155 2.845221 2.465088 4.381363 3.862057 5.201772 4.824350 2.440473 1.413311 1.411044 0.000000 3.230979 5.209951 3.681815 6.671147 3.840130 4.368529 2.550092 3.969964 1.422211 4.087660 4.944703 5.732876 6.192400 6.523832 0.000000 5.205546 3.232207 6.673478 3.681840 4.366597 3.839803 3.966638 2.550148 4.086081 1.422196 5.731231 4.945446 6.523195 6.192886 3.913583 0.000000 3.366663 4.742978 3.761279 8.270695 3.006164 3.515320 2.575495 3.714270 1.415508 4.640532 3.778656 4.539356 4.763630 5.082955 2.436742 5.061351 0.000000 4.739712 3.365970 8.273105 3.761289 3.514639 3.006486 3.712512 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5.944813 2.514491 4.349469 0.000000 6.165141 4.799818 9.599149 9.306584 3.941132 3.453228 5.477254 4.727525 6.261371 5.698362 3.438395 2.178730 2.181827 1.095982 7.585788 7.074986 6.046686 5.570260 8.536894 8.112536 7.200607 6.836794 8.370202 8.011473 9.813023 9.592524 5.945234 5.400134 4.349284 2.514963 2.522372 0.000000 3.265630 5.505582 4.549863 5.828819 4.153382 4.696927 2.737068 4.207987 2.178604 3.914934 5.281319 6.107825 6.574429 6.924885 1.096544 3.565258 3.430059 4.724787 2.167445 4.133578 3.922267 5.180750 3.435860 4.917323 5.857076 6.896678 2.429916 3.618537 5.323334 6.711408 7.457936 8.004394 0.000000 5.501617 3.267580 5.831521 4.549888 4.694864 4.152881 4.204748 2.737214 3.913170 2.178590 6.105867 5.281658 6.923747 6.574376 3.565176 1.096545 4.723433 3.430055 4.135255 2.167461 5.180858 3.922240 4.918853 3.435868 6.899231 5.857159 3.614216 2.429249 6.709257 5.324127 8.003161 7.458381 3.401218 0.000000 3.518833 4.676004 4.659305 8.742765 2.666532 3.168572 2.787683 3.756008 2.175441 4.880943 3.139625 3.926081 3.925502 4.262071 3.432738 5.561565 1.096259 5.712139 3.917369 6.815354 2.170743 6.949163 3.434103 7.429452 4.957340 9.604411 3.774011 3.209330 3.476145 4.648412 4.671337 5.165802 4.338821 5.340294 0.000000 4.674175 3.517490 8.745472 4.659286 3.168909 2.667246 3.755553 2.787518 4.881826 2.175478 3.927035 3.141403 4.263897 3.927804 5.563442 3.432747 5.712899 1.096262 6.817777 3.917386 6.950658 2.170704 7.431681 3.434112 9.606914 4.957456 3.208486 3.774267 4.649163 3.477567 5.167778 4.673986 5.342342 4.338839 5.612060 0.000000 0.991833 6.394182 5.918370 7.958880 2.937612 4.291219 2.027256 4.989566 2.456122 5.283138 3.052083 5.334779 4.419033 5.398864 3.267241 5.868390 3.027325 5.597827 4.281601 6.648836 4.106188 6.417495 4.629897 6.900651 6.695192 8.571298 2.826860 4.731312 2.468245 6.329878 4.920503 6.433624 3.542030 6.014355 3.162048 5.519332 0.000000 6.393539 0.991822 7.965137 5.917891 4.292052 2.939058 4.989485 2.027351 5.285221 2.455540 5.336136 3.054920 5.401046 4.421949 5.871494 3.267121 5.600741 3.026204 6.653447 4.281380 6.421931 4.105112 6.905876 4.629294 8.577937 6.694719 4.729314 2.826436 6.331095 2.471496 6.435945 4.923926 6.016863 3.542456 5.521451 3.160857 6.951768 0.000000 5.262148 6.625707 2.560324 7.707681 5.972857 6.338112 4.735097 5.662940 3.461601 5.730514 7.068080 7.655274 8.277073 8.533641 2.186511 5.105219 3.915156 6.846356 1.094140 5.762362 3.438217 7.366693 2.167920 6.882461 4.022800 8.958337 4.762943 4.710539 7.127662 8.114823 9.149137 9.558235 2.520587 4.411565 5.011214 7.508207 5.128170 7.325303 0.000000 6.619065 5.263676 7.708179 2.560369 6.335537 5.972424 5.658332 4.735171 5.727261 3.461607 7.652902 7.069081 8.532730 8.277755 5.102753 2.186523 6.843773 3.915171 5.761427 1.094138 7.365235 3.438226 6.881835 2.167930 8.959047 4.022850 4.705096 4.762481 8.111776 7.129461 9.557252 9.150692 4.408702 2.520584 7.505305 5.011228 7.320242 5.128193 5.691145 0.000000 5.397416 5.956920 2.789653 10.090630 5.031314 5.291400 4.745491 5.332370 3.449002 6.425758 5.620895 6.043247 6.350514 6.537293 3.919646 6.658167 2.171715 7.552158 3.455829 7.912771 1.094040 8.693187 2.192905 8.850513 2.588507 11.170716 5.555201 4.406410 5.845268 6.502304 7.032510 7.324504 5.016172 6.044529 2.486504 7.688419 4.845755 6.925010 4.349103 8.330540 0.000000 5.952011 5.396654 10.091887 2.789668 5.290427 5.031553 5.329869 4.745285 6.424731 3.448955 6.042945 5.622727 6.538538 6.352824 6.658037 3.919601 7.551329 2.171657 7.913429 3.455810 8.693164 1.094023 8.851146 2.192910 11.171934 2.588711 4.403687 5.555206 6.501427 5.847411 7.326020 7.035727 6.044433 5.016128 7.687079 2.486407 6.920379 4.844457 8.331778 4.349110 9.578654 0.000000 7.056809 8.054007 2.133866 11.592206 7.228826 7.579628 6.643437 7.446571 5.206175 8.357315 7.813318 8.412903 8.638724 8.912088 5.127952 8.293558 4.232497 9.550056 4.098798 9.408207 2.879800 10.549309 2.778489 10.482949 1.107426 12.771020 7.351689 6.419272 7.862330 8.845548 9.253605 9.698217 6.129870 7.525428 4.758250 9.821289 6.385597 9.019163 4.523184 9.600132 2.387858 11.481728 0.000000 7.426301 7.016980 2.133877 11.030844 7.074918 7.080404 6.659331 6.693080 5.199278 7.674846 7.857028 7.838487 8.558835 8.544884 5.122194 7.539391 4.225113 8.982253 4.094497 8.718342 2.874893 10.009924 2.775917 9.889765 1.107297 12.280820 7.249798 5.640398 8.147691 8.063090 9.304219 9.273486 6.125872 6.658872 4.743116 9.315314 6.940807 7.984114 4.519124 8.882584 2.378835 11.004890 1.809860 0.000000 8.214521 8.512052 2.048560 11.762219 8.329545 8.499789 7.648037 8.055184 6.128501 8.836906 9.118159 9.395165 9.969596 10.093080 5.714301 8.506520 5.368708 10.137462 4.431347 9.527802 3.962491 11.026947 3.327941 10.748280 1.099722 13.054021 8.168835 6.963207 9.256438 9.688224 10.688444 10.886289 6.598376 7.589069 6.053488 10.567079 7.666865 9.448494 4.486405 9.531405 3.682424 12.033017 1.804722 1.804659 0.000000 7.009207 7.426063 11.029929 2.133903 7.077923 7.074355 6.688690 6.658976 7.671770 5.199104 7.836308 7.858118 8.544499 8.560022 7.536985 5.122066 8.979476 4.224945 8.716747 4.094426 10.007859 2.874846 9.888230 2.775880 12.279922 1.107301 5.636328 7.249606 8.059925 8.149512 9.273196 9.306487 6.656364 6.125711 9.312207 4.742847 7.976868 6.939825 8.881567 4.519105 11.002923 2.378900 12.625519 12.278674 13.037491 0.000000 8.503871 8.215146 11.761265 2.048540 8.497470 8.329476 8.050474 7.648069 8.833487 6.128579 9.393245 9.120133 10.093283 9.971688 8.503479 5.714327 10.134630 5.368824 9.525723 4.431331 11.024886 3.962637 10.746590 3.327975 13.053368 1.099723 6.958435 8.168660 9.685135 9.259404 10.886614 10.691888 7.585587 6.598377 10.564088 6.053592 9.441106 7.666580 9.529773 4.486366 12.031221 3.682641 13.522337 13.037817 13.716219 1.804655 0.000000 8.048005 7.057531 11.593309 2.133892 7.578880 7.229896 7.443560 6.644075 8.355759 5.206804 8.412863 7.816532 8.914151 8.642398 8.292493 5.128446 9.549110 4.233142 9.408146 4.099142 10.549229 2.880354 10.483288 2.778836 12.772440 1.107433 6.415798 7.352109 8.844536 7.866327 9.700582 9.258639 7.523943 6.130373 9.820105 4.758930 9.013775 6.385565 9.600508 4.523431 11.481910 2.388355 13.211039 12.627891 13.524418 1.809871 1.804707 0.000000 C22H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,1,2,3,4/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)/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/rA:48OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s3s19s21;s4s20s22;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413447 0.1342932 0.1048965 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= 20100 NPrTT= 102990 LenC2= 16963 LenP2D= 52414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.84D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 287 287 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.54686579527 -1150.65224916066 -0.105383365387 -1150.86531307896 -0.213063918305 -1150.89300402375 -0.027690944790 -1150.90334674845 -0.010342724700 -1150.90439566080 -0.001048912344 -1150.90442624387 -0.000030583078 -1150.90443768067 -0.000011436796 -1150.90443361866 0.000004062013 -1150.90444258466 -0.000008966006 -1150.90443764454 0.000004940117 -1150.90444337739 -0.000005732843 -1150.90444354038 -0.000000162994 -1150.90444354124 -0.000000000856 -1150.90444354138 -0.000000000138 -1150.90444354142 -0.000000000041 -1150.90444354 16 1.145183169627e+03 -7.169713882145e+03 2.630654103114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 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= 730000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.76D+02 9.66D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.36D+02 1.79D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 7.87D-01 6.32D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 3.13D-04 1.50D-03. 100 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.19D-08 1.15D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 3.09D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.48D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 690 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.091 -0.035 287.114 -29.802 -0.003 185.873 458.253 -0.083 560.609 -76.847 0.024 361.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10233.500S Fri Dec 8 22:22:26 2017 -18.79665 -18.79663 -18.75522 -18.75521 -9.96945 -9.96941 -9.95408 -9.95406 -9.95397 -9.95395 -9.91269 -9.91266 -9.91132 -9.91129 -9.91099 -9.91096 -9.90976 -9.90972 -9.90923 -9.90897 -9.90671 -9.90668 -9.90016 -9.89984 -9.89569 -9.89566 -0.97223 -0.97221 -0.92239 -0.92161 -0.78471 -0.78043 -0.77198 -0.71274 -0.70264 -0.68434 -0.68326 -0.67909 -0.67441 -0.64505 -0.64011 -0.60673 -0.59497 -0.55946 -0.55762 -0.53698 -0.53350 -0.52402 -0.51272 -0.48452 -0.48424 -0.46164 -0.45454 -0.44814 -0.43515 -0.43212 -0.41628 -0.41608 -0.41251 -0.40986 -0.40247 -0.40101 -0.38664 -0.38355 -0.38153 -0.38145 -0.37599 -0.37154 -0.36338 -0.36194 -0.35280 -0.34307 -0.34191 -0.33626 -0.31823 -0.31608 -0.31511 -0.29936 -0.29660 -0.29121 -0.28462 -0.28238 -0.28186 -0.27072 -0.26788 -0.23541 -0.23220 -0.22469 -0.21888 -0.21708 -0.21111 -0.19516 -0.19403 -0.04771 -0.04265 -0.04259 -0.03558 -0.03244 -0.02605 0.04032 0.04052 0.05188 0.05697 0.08032 0.08751 0.08756 0.09068 0.09278 0.09412 0.09946 0.11001 0.12478 0.13096 0.13469 0.13939 0.14035 0.14135 0.14655 0.15020 0.15773 0.16010 0.16221 0.16319 0.16546 0.16596 0.16795 0.16972 0.17609 0.18683 0.18773 0.19435 0.19511 0.20805 0.20863 0.21071 0.21973 0.22859 0.22907 0.24355 0.24722 0.25439 0.25611 0.27680 0.27968 0.28204 0.28832 0.28835 0.29233 0.29540 0.29926 0.30115 0.30872 0.30938 0.31493 0.31540 0.32737 0.32873 0.33051 0.34174 0.34712 0.35202 0.35464 0.35702 0.36881 0.37008 0.37197 0.37799 0.38471 0.38572 0.39080 0.39247 0.39415 0.39856 0.40921 0.40935 0.41788 0.42224 0.42782 0.43206 0.43368 0.43803 0.43975 0.44126 0.45247 0.45809 0.46731 0.46815 0.48012 0.48224 0.50156 0.50235 0.51953 0.52062 0.53143 0.54613 0.55939 0.57877 0.57936 0.58228 0.60250 0.60523 0.61152 0.61188 0.61954 0.63323 0.63713 0.64566 0.65920 0.66264 0.66548 0.67110 0.68145 0.69917 0.70728 0.71860 0.74299 0.76005 0.76283 0.76764 0.78471 0.78694 0.79031 0.80790 0.81431 0.83390 0.84144 0.85503 0.86947 0.87026 0.89197 0.90245 0.91409 0.92658 0.92808 0.93855 0.94493 0.96582 0.96813 0.96858 0.98314 0.98381 1.01558 1.02706 1.03471 1.03564 1.04316 1.04527 1.05353 1.06234 1.07433 1.07663 1.08261 1.09098 1.10510 1.12029 1.15380 1.15649 1.17558 1.18125 1.18870 1.19698 1.22446 1.23061 1.27807 1.28883 1.30865 1.32103 1.39139 1.39295 1.40635 1.41952 1.49447 1.49791 1.52795 1.76042 1.77193 1.79649 1.80171 22.27273 22.34097 22.38549 22.50864 22.50933 22.53753 22.54626 22.56882 22.57455 22.57804 22.59648 22.63388 22.63651 22.68140 22.69335 22.71681 22.72304 22.72327 22.72637 22.77950 22.78928 22.80280 41.53285 41.54909 41.55757 41.56008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H H -0.440483 -0.440657 -0.264128 -0.264129 0.286515 0.286256 -0.407014 -0.406825 0.368783 0.368619 -0.413078 -0.413122 -0.249088 -0.249072 -0.355961 -0.356079 -0.366463 -0.366350 -0.374586 -0.374565 -0.361626 -0.361557 0.319217 0.319179 -0.538075 -0.538059 0.264126 0.263953 0.266413 0.266743 0.225029 0.225044 0.247170 0.247141 0.260845 0.260842 0.343414 0.343502 0.254198 0.254212 0.242652 0.242662 0.221455 0.224118 0.246621 0.224130 0.246631 0.221452 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 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 -0.097069 -0.097155 -0.264128 -0.264129 0.286515 0.286256 -0.142888 -0.142872 0.368783 0.368619 -0.146665 -0.146379 -0.024059 -0.024028 -0.108792 -0.108939 -0.105617 -0.105508 -0.120388 -0.120353 -0.118975 -0.118896 0.319217 0.319179 0.154118 0.154153 0.00000 4.15182851e-04 3.04429752e-01 -1.14822472e-03 2.83091038e+02 -3.46987668e-02 2.87113649e+02 -2.98021989e+01 -3.01142919e-03 1.85872815e+02 -4.2685 -2.1464 0.0007 0.0008 0.0010 3.1438 14.9247 23.1712 32.9371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9245 23.1662 32.9048 35.5443 45.0266 50.0671 80.7955 88.6976 115.6251 124.1235 138.0124 139.8763 175.4876 205.0393 219.1729 221.3902 234.6296 243.2732 249.6927 254.9523 256.3794 271.1839 287.5541 287.9316 340.8227 382.4688 412.6273 412.9838 419.2220 432.0979 455.3322 456.9793 490.1259 499.1600 539.6174 547.7172 562.9134 564.6810 619.3499 625.0328 634.0987 659.2628 698.7701 715.2558 734.1020 741.0241 762.0628 771.8899 805.5859 815.1715 819.3884 820.4538 834.7326 835.6791 849.0822 856.5663 902.5956 930.8461 934.4122 952.4334 954.2795 966.9432 970.1092 970.9516 986.6368 986.7639 996.0165 1002.5568 1003.0542 1049.0147 1084.7028 1111.4001 1111.5610 1112.4439 1112.4696 1156.8579 1156.9611 1168.7308 1169.1640 1175.1693 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