Gaussian 09 GINC-KIMIK2070 CBGUSER 000250405 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5893.inp" -scrdir="/scratch/" chk=000250405.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 000250405 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 14 15 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 10 13 19 25 19 7 9 10 13 18 35 8 27 28 13 29 30 11 12 17 15 31 16 32 15 16 19 33 34 36 37 38 20 21 22 39 23 40 24 41 24 42 43 26 44 45 46 47 48 1.2143 1.2191 1.381 1.4627 1.2114 1.489 1.4386 1.4343 1.4032 1.4365 1.0234 1.5385 1.1167 1.115 1.5189 1.1128 1.1091 1.4134 1.4103 1.4945 1.3915 1.089 1.3907 1.096 1.4031 1.4063 1.4762 1.0944 1.0955 1.1087 1.0976 1.104 1.411 1.404 1.3948 1.0868 1.3966 1.0944 1.3992 1.09 1.3979 1.0904 1.0875 1.5146 1.105 1.105 1.0961 1.101 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 9 13 13 18 5 5 5 8 8 27 7 7 7 13 13 29 5 5 11 1 1 5 9 9 15 9 9 16 2 2 6 15 15 16 11 11 14 12 12 14 10 10 10 36 36 37 6 6 20 3 3 4 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 3 3 3 26 26 44 25 25 25 46 46 47 3 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 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 25 9 10 10 18 35 35 8 27 28 27 28 28 13 29 30 29 30 30 11 12 12 5 17 17 15 31 31 16 32 32 6 8 8 16 19 19 14 33 33 14 34 34 36 37 38 37 38 38 20 21 21 4 14 14 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 26 44 45 44 45 45 46 47 48 47 48 48 117.6698 116.4673 121.5047 121.9575 126.0646 118.6075 115.2565 111.4899 109.45 110.6462 109.436 109.5996 106.0673 110.6477 109.4252 110.0584 107.9288 113.2561 105.3168 119.4019 121.1025 119.487 119.3394 122.8266 117.8218 120.101 120.546 119.3329 119.9977 120.4638 119.5168 123.0133 122.3715 114.6079 119.673 121.8296 118.4964 120.2983 120.2802 119.4213 120.4365 120.2076 119.3556 113.0706 112.9516 109.6457 107.7031 106.2225 106.849 117.0195 122.4785 120.4995 121.2757 110.516 128.2078 119.275 121.0064 119.7181 119.1954 120.6544 120.1499 120.5593 119.5574 119.8832 120.7522 119.3278 119.92 119.7185 120.0959 120.1855 109.8773 100.7698 108.5651 113.3562 112.588 110.9599 111.4858 110.9785 111.6311 107.4373 107.9137 107.1824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 9 9 9 10 10 10 7 7 10 10 7 7 9 9 18 18 35 35 13 13 35 35 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 5 5 12 12 5 5 11 11 1 1 1 5 5 5 9 9 31 31 9 9 32 32 16 16 19 19 15 15 19 19 15 15 16 16 6 6 21 21 6 6 20 20 18 18 39 39 18 18 40 40 20 20 41 41 21 21 42 42 3 3 3 44 44 44 45 45 45 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 19 19 25 25 25 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 4 14 26 44 45 8 27 28 8 27 28 11 12 11 12 1 17 1 17 2 8 2 8 20 21 20 21 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 15 31 15 31 16 32 16 32 36 37 38 36 37 38 14 33 14 33 14 34 14 34 11 33 11 33 12 34 12 34 3 4 3 4 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 46 47 48 46 47 48 46 47 48 -0.9437 179.3054 -78.2883 161.8512 45.2356 -69.7655 51.4522 167.9857 107.2372 -131.5452 -15.0117 -30.4281 148.4974 152.584 -28.4906 -177.4871 3.7472 -0.6498 -179.4155 -0.7583 178.2811 176.0117 -4.9488 175.2796 -5.2937 -1.5851 177.8416 -73.7006 167.5023 52.2282 165.0736 46.2765 -68.9976 49.149 -69.6481 175.0779 -45.4624 135.4912 74.238 -104.8083 -169.5791 11.3746 178.8696 -2.768 -0.0734 178.289 -178.8542 2.8493 0.0703 -178.2262 122.7291 -114.6344 4.4042 -58.5513 64.0851 -176.8763 -0.4233 179.4191 -178.8056 1.0369 0.4288 -179.7568 178.7415 -1.4441 0.9178 -178.926 -179.4503 0.7059 -0.9221 179.262 179.4338 -0.3821 -3.0839 177.187 176.5521 -3.177 179.4087 -0.8488 -0.03 179.7125 -179.3898 0.7821 0.0175 -179.8106 -0.0045 179.9049 -179.7504 0.159 0.0298 -179.9352 179.8588 -0.1062 0.0512 179.9404 -179.8579 0.0313 -0.0641 -179.9532 179.9007 0.0116 -171.6549 68.6206 -50.8783 -59.781 -179.5055 60.9955 67.2081 -52.5165 -172.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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= 15900 LenP2D= 48397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00296 0.00495 0.00614 0.00673 0.00850 0.01036 0.01073 0.01096 0.01191 0.01258 0.01433 0.01655 0.01740 0.01759 0.01788 0.01899 0.01950 0.01990 0.02000 0.02043 0.02049 0.02054 0.02086 0.02094 0.02107 0.02109 0.02113 0.02120 0.02126 0.02132 0.02134 0.02137 0.03738 0.04128 0.05017 0.05091 0.05417 0.05614 0.05631 0.05773 0.05831 0.06238 0.07141 0.07574 0.09050 0.09307 0.11625 0.12262 0.12827 0.13784 0.14759 0.15370 0.15836 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16019 0.16029 0.16053 0.16065 0.21762 0.21874 0.21988 0.22001 0.22049 0.22329 0.22828 0.23008 0.23276 0.23549 0.23994 0.24649 0.24787 0.24997 0.25000 0.25003 0.25123 0.25821 0.27325 0.28514 0.30314 0.30797 0.31696 0.32191 0.32208 0.32353 0.32631 0.32712 0.33035 0.33127 0.33163 0.33244 0.33478 0.33902 0.33957 0.34030 0.34113 0.34135 0.34195 0.34316 0.34456 0.34756 0.34808 0.34881 0.35072 0.35131 0.35648 0.36917 0.37042 0.39274 0.39918 0.40947 0.41318 0.41459 0.42592 0.43498 0.43814 0.44367 0.44565 0.44900 0.45569 0.45716 0.45970 0.46742 0.48155 0.49757 0.55727 0.59856 0.77682 0.96638 0.98811 RFO step: Lambda=-1.49015923D-07. 1 2 3 0.00137379 0.00000136 0.00000000 0.00000071 0.00000015 0.00000015 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 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 2.38905 2.40050 2.65037 2.82240 2.37683 2.81069 2.72336 2.69143 2.62346 2.69923 1.93343 2.92135 2.08976 2.07398 2.90330 2.09381 2.08810 2.69074 2.69101 2.88428 2.65817 2.06766 2.65530 2.05965 2.67862 2.68196 2.81130 2.06614 2.06903 2.08799 2.08997 2.07830 2.68523 2.68361 2.66257 2.07496 2.66816 2.06179 2.67338 2.06998 2.67107 2.07058 2.06931 2.89440 2.08244 2.08659 2.09007 2.08395 2.08614 2.02720 2.04775 2.11916 2.11551 2.25198 2.02225 2.00881 1.96732 1.92905 1.89965 1.91419 1.88067 1.86970 1.93660 1.88315 1.93150 1.87822 1.95820 1.87265 2.09355 2.11848 2.07071 2.11990 2.10848 2.05478 2.11033 2.10140 2.07123 2.09766 2.09019 2.09525 2.16736 2.11388 2.00181 2.07536 2.13860 2.06923 2.09958 2.10160 2.08198 2.11273 2.10181 2.06864 1.95397 1.95464 1.86267 1.89323 1.90867 1.88920 2.04372 2.14727 2.09218 2.14367 1.95493 2.18458 2.09847 2.09416 2.09056 2.07948 2.08511 2.11859 2.09835 2.08630 2.09854 2.11591 2.07533 2.09194 2.08197 2.09927 2.10194 1.93549 1.80856 1.89437 1.95602 1.94024 1.92418 1.91446 1.93222 1.93695 1.88781 1.88850 1.90269 -0.00735 3.13871 -1.49497 2.68643 0.64117 -1.06159 1.08741 3.13620 2.12137 -2.01282 0.03597 -0.57023 2.53901 2.53009 -0.64386 3.07920 -0.05544 -0.01942 3.12912 -0.03246 3.09125 3.08980 -0.06968 3.13168 -0.01285 0.00930 -3.13523 -1.19425 3.03540 0.99143 2.93169 0.87814 -1.16582 0.90212 -1.15143 3.08779 -0.75449 2.40439 1.30205 -1.82225 -2.92509 0.23379 3.11265 -0.05228 0.00253 3.12079 -3.11136 0.04478 -0.00171 -3.12875 2.15846 -1.99383 0.07064 -0.99003 1.14086 -3.07785 -0.00243 3.12979 -3.12108 0.01114 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0.00207 0.00176 0.00123 0.00123 0.00092 -0.00001 -0.00007 -0.00003 -0.00009 -0.00007 -0.00003 -0.00014 -0.00010 0.00003 0.00009 0.00006 0.00012 0.00001 -0.00003 -0.00001 -0.00006 -0.00084 -0.00075 -0.00081 -0.00072 -0.00007 -0.00006 -0.00006 -0.00005 0.00001 0.00016 0.00001 0.00015 0.00009 0.00001 0.00007 0.00000 0.00003 0.00003 -0.00012 -0.00012 -0.00005 -0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00107 0.00095 0.00085 0.00090 0.00078 0.00068 0.00112 0.00100 0.00090 -0.00005 0.00004 -0.00005 -0.00008 -0.00002 -0.00018 0.00003 -0.00028 -0.00002 -0.00004 0.00004 -0.00005 0.00011 0.00016 -0.00026 0.00002 0.00007 -0.00015 -0.00012 -0.00009 0.00001 -0.00002 -0.00011 0.00006 -0.00005 -0.00004 -0.00023 -0.00002 -0.00001 -0.00014 0.00005 0.00000 -0.00003 -0.00002 -0.00009 -0.00005 -0.00007 0.00000 -0.00007 -0.00004 -0.00011 -0.00003 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00009 -0.00008 0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00012 -0.00001 0.00012 0.00000 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-0.00003 0.00001 0.00017 0.00017 0.00003 0.00003 0.00282 0.00286 0.00237 0.00219 0.00224 0.00175 0.00000 -0.00004 -0.00004 -0.00009 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00007 0.00007 0.00011 -0.00002 -0.00001 -0.00006 -0.00005 -0.00066 -0.00072 -0.00062 -0.00068 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00013 0.00000 0.00011 0.00006 0.00000 0.00005 -0.00001 0.00002 0.00000 -0.00009 -0.00011 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00112 0.00102 0.00088 0.00092 0.00082 0.00068 0.00109 0.00099 0.00085 2.38900 2.40054 2.65031 2.82232 2.37681 2.81050 2.72339 2.69115 2.62344 2.69920 1.93347 2.92130 2.08988 2.07413 2.90305 2.09382 2.08818 2.69059 2.69090 2.88419 2.65818 2.06764 2.65519 2.05972 2.67856 2.68192 2.81106 2.06612 2.06902 2.08786 2.09002 2.07829 2.68521 2.68359 2.66248 2.07491 2.66809 2.06179 2.67331 2.06994 2.67097 2.07055 2.06926 2.89439 2.08248 2.08658 2.09005 2.08385 2.08606 2.02721 2.04788 2.11906 2.11550 2.25211 2.02213 2.00880 1.96745 1.92905 1.89962 1.91396 1.88102 1.86947 1.93699 1.88325 1.93111 1.87823 1.95823 1.87252 2.09362 2.11836 2.07076 2.11986 2.10857 2.05473 2.11029 2.10147 2.07119 2.09770 2.09011 2.09528 2.16727 2.11388 2.00192 2.07537 2.13851 2.06930 2.09957 2.10155 2.08203 2.11268 2.10185 2.06864 1.95435 1.95395 1.86267 1.89344 1.90885 1.88910 2.04373 2.14734 2.09212 2.14346 1.95502 2.18469 2.09849 2.09411 2.09058 2.07951 2.08510 2.11857 2.09836 2.08628 2.09854 2.11593 2.07531 2.09195 2.08196 2.09927 2.10195 1.93562 1.80832 1.89427 1.95605 1.94034 1.92424 1.91428 1.93229 1.93690 1.88795 1.88843 1.90279 -0.00756 3.13843 -1.49382 2.68762 0.64246 -1.06118 1.08762 3.13612 2.12147 -2.01292 0.03559 -0.57170 2.53740 2.52892 -0.64517 3.07918 -0.05484 -0.01977 3.12940 -0.03320 3.09206 3.08917 -0.06876 3.13106 -0.01349 0.00858 -3.13597 -1.19467 3.03468 0.99104 2.93134 0.87751 -1.16614 0.90195 -1.15188 3.08766 -0.75152 2.40586 1.30537 -1.82044 -2.92192 0.23546 3.11248 -0.05241 0.00250 3.12080 -3.11118 0.04496 -0.00168 -3.12872 2.16128 -1.99097 0.07301 -0.98784 1.14310 -3.07610 -0.00243 3.12975 -3.12113 0.01105 0.00080 3.13880 3.12780 -0.01739 0.00148 -3.13080 -3.13955 0.01135 -0.00068 -3.13875 3.14038 0.00231 0.00066 -3.13641 -3.14038 0.00574 3.13711 -0.00777 -0.00162 3.13669 -3.13597 0.00938 0.00258 -3.13525 -0.00054 3.13947 -3.13886 0.00115 -0.00143 -3.14070 3.13633 -0.00294 0.00170 3.14074 -3.13830 0.00074 -0.00071 -3.13975 3.13854 -0.00050 -3.06103 1.14004 -0.97544 -1.04942 -3.13154 1.03617 1.11289 -0.96923 -3.08470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.006249 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.434654e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 14 15 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 10 13 19 25 19 7 9 10 13 18 35 8 27 28 13 29 30 11 12 17 15 31 16 32 15 16 19 33 34 36 37 38 20 21 22 39 23 40 24 41 24 42 43 26 44 45 46 47 48 1.2642 1.2703 1.4025 1.4936 1.2578 1.4874 1.4411 1.4242 1.3883 1.4284 1.0231 1.5459 1.1059 1.0975 1.5364 1.108 1.105 1.4239 1.424 1.5263 1.4066 1.0942 1.4051 1.0899 1.4175 1.4192 1.4877 1.0934 1.0949 1.1049 1.106 1.0998 1.421 1.4201 1.409 1.098 1.4119 1.0911 1.4147 1.0954 1.4135 1.0957 1.095 1.5317 1.102 1.1042 1.106 1.1028 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 19 7 7 9 13 13 18 5 5 5 8 8 27 7 7 7 13 13 29 5 5 11 1 1 5 9 9 15 9 9 16 2 2 6 15 15 16 11 11 14 12 12 14 10 10 10 36 36 37 6 6 20 3 3 4 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 3 3 3 26 26 44 25 25 25 46 46 47 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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121.2329 118.9077 119.8593 119.2881 120.2792 120.4326 110.8956 103.6228 108.5395 112.0717 111.1677 110.2476 109.6906 110.7082 110.979 108.1637 108.2032 109.0159 -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 = 0.0001|-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 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 25 25 19 19 19 9 9 9 10 10 10 7 7 10 10 7 7 9 9 18 18 35 35 13 13 35 35 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 5 5 12 12 5 5 11 11 1 1 1 5 5 5 9 9 31 31 9 9 32 32 16 16 19 19 15 15 19 19 15 15 16 16 6 6 21 21 6 6 20 20 18 18 39 39 18 18 40 40 20 20 41 41 21 21 42 42 3 3 3 44 44 44 45 45 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 19 19 25 25 25 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 4 14 26 44 45 8 27 28 8 27 28 11 12 11 12 1 17 1 17 2 8 2 8 20 21 20 21 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 15 31 15 31 16 32 16 32 36 37 38 36 37 38 14 33 14 33 14 34 14 34 11 33 11 33 12 34 12 34 3 4 3 4 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 46 47 48 46 47 48 46 47 -0.4214 179.8346 -85.6557 153.9209 36.7362 -60.8244 62.3037 179.6911 121.5456 -115.3263 2.0611 -32.6717 145.4743 144.9636 -36.8904 176.4254 -3.1766 -1.1127 179.2852 -1.8596 177.1154 177.0325 -3.9925 179.4322 -0.7364 0.533 -179.6356 -68.4253 173.9154 56.8049 167.9733 50.314 -66.7965 51.6874 -65.9719 176.9176 -43.2291 137.7614 74.6022 -104.4073 -167.5952 13.3953 178.3416 -2.9956 0.1451 178.8079 -178.2676 2.566 -0.098 -179.2644 123.6705 -114.2382 4.0474 -56.7247 65.3666 -176.3478 -0.1394 179.3237 -178.8249 0.6382 0.0462 179.8414 179.2102 -0.9947 0.0835 -179.3855 -179.8869 0.644 -0.0377 -179.8366 179.9339 0.135 0.0753 -179.6615 -179.8952 0.3679 179.7463 -0.4424 -0.0907 179.7206 -179.679 0.5299 0.1479 -179.6432 -0.0341 179.878 -179.8458 0.0663 -0.0831 -179.9487 179.7038 -0.1618 0.0992 179.9528 -179.8123 0.0414 -0.0403 -179.8938 179.8241 -0.0294 -175.4479 65.261 -55.9386 -60.1801 -179.4712 59.3293 63.7016 -55.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656339 0.000000 7.296604 9.196633 0.000000 6.831760 9.297598 2.260924 0.000000 2.288812 3.547838 6.362061 6.525185 0.000000 5.009607 2.306324 8.141812 8.002528 3.910690 0.000000 3.646790 2.901701 6.922347 7.435243 1.489023 3.649616 0.000000 4.519761 2.403341 7.046184 7.498133 2.502505 2.459914 1.538475 0.000000 2.795514 4.677484 4.963009 5.106233 1.438642 4.399504 2.489249 3.112745 0.000000 1.214294 3.651242 7.405297 7.253105 1.434342 4.337727 2.550822 3.526250 2.512252 0.000000 4.126600 5.450406 4.094267 4.838799 2.462534 5.123949 2.877694 3.412150 1.413442 3.744311 0.000000 2.706748 5.400408 4.775285 4.299436 2.480899 4.730039 3.740762 4.123657 1.410315 2.986564 2.439100 0.000000 4.523517 1.219067 8.167709 8.283943 3.113940 1.403214 2.514372 1.518924 3.952436 3.589782 4.632101 4.642304 0.000000 5.007353 7.187805 2.348506 2.420539 4.246605 6.233179 5.069921 5.286834 2.808284 5.167290 2.423840 2.427646 6.228103 0.000000 5.054703 6.669972 2.702963 3.659003 3.738442 5.995123 4.238883 4.552461 2.430404 4.909951 1.391492 2.805606 5.741315 1.403118 0.000000 3.983864 6.627868 3.649003 2.911000 3.748378 5.662099 4.862079 5.103740 2.425758 4.360162 2.801478 1.390720 5.747976 1.406338 2.429043 0.000000 2.382374 3.150234 8.795768 8.732953 2.508373 4.567634 2.911688 3.856747 3.851599 1.494525 4.935693 4.456350 3.593510 6.601494 6.212155 5.838473 0.000000 5.692465 2.916444 9.311513 8.927631 5.053325 1.436549 4.920985 3.842374 5.595516 5.165959 6.455142 5.707644 2.531018 7.359318 7.280896 6.628716 5.207923 0.000000 6.348272 8.578385 1.381012 1.211410 5.722414 7.435700 6.509409 6.628293 4.284052 6.606857 3.787590 3.762622 7.565937 1.476238 2.516514 2.477516 8.057905 8.499999 0.000000 6.452172 4.304771 9.387955 8.783130 5.974132 2.428209 6.006955 4.864021 6.245472 6.121216 7.072133 6.098415 3.760251 7.551974 7.678952 6.795500 6.367103 1.410982 8.515068 0.000000 6.043460 2.806077 10.512813 10.139770 5.613085 2.490218 5.399837 4.518533 6.420342 5.463265 7.363586 6.615082 3.018880 8.473223 8.330010 7.677861 5.125111 1.404046 9.691244 2.444001 0.000000 7.405363 5.267696 10.649842 9.887867 7.188753 3.710887 7.261798 6.170576 7.518000 7.159223 8.416099 7.275209 4.943990 8.805385 9.014296 7.963202 7.273133 2.420986 9.719715 1.394820 2.805658 0.000000 7.055971 4.147346 11.644418 11.099057 6.895223 3.751050 6.774039 5.905388 7.662941 6.611658 8.660684 7.709436 4.412435 9.599896 9.570138 8.721205 6.226842 2.415527 10.755465 2.801405 1.396583 2.418907 0.000000 7.681183 5.211352 11.714124 10.992911 7.595652 4.231714 7.598060 6.615319 8.152315 7.380070 9.133265 8.007514 5.213076 9.755398 9.881883 8.855285 7.218782 2.796327 10.776031 2.426514 2.429171 1.399235 1.397853 0.000000 8.669084 10.600605 1.462677 2.701765 7.818895 9.429097 8.371323 8.434665 6.411691 8.837423 5.552088 6.128118 9.541068 3.716933 4.161506 4.900472 10.243192 10.551625 2.433654 10.509813 11.799796 11.728536 12.886498 12.861888 0.000000 9.353030 10.831702 2.437207 3.139640 8.413787 9.396521 8.875060 8.676200 7.024848 9.477293 6.221286 6.685227 9.695051 4.374639 4.874669 5.451848 10.864189 10.434711 3.110705 10.225887 11.758242 11.390744 12.771394 12.612253 1.514614 0.000000 4.339413 3.890080 6.522097 7.356499 2.138125 4.553188 1.116701 2.181120 2.708775 3.335647 2.545965 4.104502 3.464541 4.943110 3.870617 5.028680 3.766919 5.896362 6.318895 6.928234 6.433047 8.227322 7.819996 8.623761 7.949515 8.534662 0.000000 3.861038 2.563733 7.990388 8.478021 2.152059 4.007883 1.115042 2.181998 3.426866 2.654295 3.909844 4.603156 2.676520 6.114720 5.292832 5.820069 2.405044 5.105854 7.569051 6.342820 5.292276 7.492330 6.636604 7.625189 9.443705 9.981624 1.783138 0.000000 5.551583 2.812485 7.516041 8.212002 3.447139 3.069379 2.178099 1.112841 4.023011 4.493909 4.020502 5.125635 2.141547 6.001145 5.102786 6.007300 4.636451 4.379646 7.273401 5.412571 4.965038 6.688579 6.336254 7.088529 8.861031 9.051667 2.425239 2.578444 0.000000 4.682447 3.312350 6.129780 6.563820 2.703653 2.564059 2.183429 1.109067 2.764043 3.892310 2.893563 3.620610 2.206230 4.454377 3.801673 4.376599 4.560980 3.995399 5.711912 4.737521 4.953011 6.115631 6.282848 6.781375 7.480466 7.635702 2.579541 3.102698 1.766492 0.000000 4.661721 5.352836 4.718388 5.779809 2.692261 5.339800 2.576473 3.232750 2.179102 4.045014 1.089047 3.430761 4.628319 3.406017 2.146395 3.890242 4.989169 6.735230 4.660661 7.491347 7.548968 8.853791 8.902928 9.490031 6.132412 6.811669 1.860301 3.520885 3.584483 2.929704 0.000000 2.111219 5.262136 5.751714 4.968422 2.724830 4.649504 4.102014 4.474371 2.181152 2.698836 3.437188 1.095971 4.647858 3.417330 3.901277 2.153398 4.107194 5.402188 4.630394 5.770496 6.193082 6.820574 7.178170 7.463100 7.047061 7.559211 4.684028 4.786985 5.556252 4.128673 4.345295 0.000000 6.078387 7.409562 2.338573 3.946826 4.621453 6.756155 4.888012 5.155141 3.425467 5.861345 2.160935 3.899904 6.467715 2.162182 1.094386 3.418223 7.089184 8.087557 2.735911 8.477892 9.156331 9.835444 10.420870 10.732422 3.688212 4.448820 4.315436 5.922027 5.511328 4.399492 2.476883 4.995460 0.000000 4.447571 7.342594 4.016772 2.612977 4.638044 6.223289 5.830035 6.002883 3.421572 5.032908 3.896857 2.160354 6.477994 2.165241 3.418272 1.095451 6.503377 7.018896 2.669762 7.008079 8.079119 8.061091 8.998857 8.998178 5.047897 5.508454 6.079252 6.746031 6.944712 5.263239 4.985535 2.481966 4.316755 0.000000 5.198830 3.197649 7.355589 7.210763 3.993452 1.023389 3.840818 2.573185 4.139075 4.634779 4.721064 4.362637 2.095590 5.566096 5.401812 5.091383 5.144785 2.089386 6.667876 2.536124 3.369341 3.926989 4.504492 4.732380 8.588176 8.469588 4.601318 4.443509 3.189819 2.223642 5.037804 4.427871 6.126311 5.631895 0.000000 3.146593 2.132528 9.155021 9.113959 2.837480 3.806437 2.841326 3.391236 4.213331 2.182079 5.251400 4.854990 2.795542 6.973547 6.547852 6.234138 1.108707 4.353054 8.431771 5.611159 4.147493 6.486277 5.285370 6.354939 10.602973 11.091612 3.838120 2.233963 4.093251 4.220929 5.250153 4.519332 7.402287 6.906397 4.531726 0.000000 3.095655 3.625710 9.053366 9.217832 2.868524 5.299387 2.964251 4.152897 4.229097 2.172029 5.088353 5.051533 4.142191 6.985335 6.418579 6.387957 1.097608 6.047146 8.447969 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8.214841 5.363178 10.895975 10.083399 7.682784 4.263494 7.710964 6.677699 7.950012 7.840120 8.824926 7.649197 5.282076 9.116172 9.367079 8.267622 7.951689 2.836652 9.973297 2.448157 2.461926 1.414693 1.413472 0.000000 8.763071 10.436488 1.493551 2.757165 7.946935 8.988650 8.530602 8.425059 6.532689 8.927091 5.677107 6.210460 9.313071 3.775362 4.270534 4.952918 10.377132 9.898407 2.458477 9.645610 11.188726 10.726520 12.122590 11.926345 0.000000 9.552386 10.666420 2.491681 3.326018 8.587353 8.954615 9.062303 8.697215 7.197129 9.640286 6.385378 6.832461 9.473154 4.501848 5.025180 5.578136 11.058543 9.744220 3.228670 9.296545 11.098843 10.290981 11.931908 11.579307 1.531653 0.000000 4.308880 3.917967 6.813765 7.583537 2.142098 4.560350 1.105855 2.182638 2.813189 3.237020 2.732401 4.214845 3.486401 5.149453 4.081247 5.183889 3.633526 5.920401 6.550050 6.932925 6.519504 8.267014 7.924812 8.710911 8.289163 8.903433 0.000000 3.852293 2.558182 8.125004 8.503786 2.114500 4.011041 1.097501 2.151531 3.412430 2.590603 3.977394 4.556577 2.682738 6.157052 5.365729 5.801709 2.337432 5.155191 7.626460 6.393726 5.400704 7.591488 6.780741 7.766416 9.613198 10.154926 1.772627 0.000000 5.680993 2.842419 7.607316 8.296860 3.453474 3.062612 2.161069 1.107994 4.037157 4.539915 4.049751 5.144532 2.149021 6.051403 5.142488 6.035154 4.680699 4.377757 7.341035 5.371716 5.040367 6.680806 6.416745 7.136264 9.001864 9.221240 2.428086 2.497972 0.000000 4.959006 3.349059 6.021500 6.548947 2.774845 2.558749 2.194670 1.104976 2.758078 4.075901 2.751320 3.669722 2.205465 4.382976 3.649348 4.375287 4.772706 3.976061 5.642978 4.690089 4.984781 6.088795 6.314306 6.793134 7.412863 7.620923 2.575406 3.078146 1.782297 0.000000 4.644531 5.341122 4.806677 5.837494 2.714874 5.138979 2.644981 3.164690 2.191212 4.008216 1.094159 3.447811 4.532527 3.431295 2.157022 3.907199 5.004730 6.517113 4.702062 7.192459 7.430872 8.574447 8.772986 9.291196 6.268850 6.974590 2.068868 3.650665 3.617322 2.736710 0.000000 2.300980 4.954174 5.825169 4.957639 2.730682 4.507063 4.088985 4.455331 2.180948 2.764357 3.439609 1.089922 4.450192 3.443900 3.919318 2.167034 4.162587 5.173967 4.665762 5.676349 5.815010 6.679148 6.794466 7.190811 7.116057 7.694605 4.744358 4.690776 5.554983 4.228757 4.354936 0.000000 6.077717 7.280482 2.416937 4.024801 4.653871 6.375647 4.951324 5.060330 3.453959 5.845746 2.175124 3.922767 6.251108 2.172776 1.093354 3.432697 7.121048 7.611401 2.768779 7.862286 8.770755 9.189882 9.971891 10.172092 3.823398 4.607629 4.536344 6.021615 5.553223 4.198816 2.485185 5.012580 0.000000 4.566676 7.010756 4.050830 2.561952 4.669647 5.881934 5.852768 5.951405 3.448129 5.089618 3.908078 2.175153 6.196312 2.167266 3.428567 1.094881 6.572644 6.506327 2.675552 6.509656 7.463882 7.461085 8.299251 8.310341 5.063025 5.606301 6.226200 6.708390 6.967742 5.286889 5.001876 2.505394 4.327508 0.000000 5.643953 3.221493 6.870452 6.837856 4.040126 1.023128 3.825955 2.522943 3.994394 4.960475 4.410937 4.234562 2.052672 5.188478 4.989744 4.828808 5.572137 2.080078 6.248600 2.532303 3.381238 3.938428 4.522063 4.756525 8.105543 8.000981 4.556981 4.404102 3.128309 2.167993 4.739634 4.431653 5.654884 5.397926 0.000000 3.186686 2.418493 9.248433 9.115487 2.827151 4.314245 2.854381 3.601402 4.201344 2.193497 5.274168 4.834394 3.185899 7.003076 6.581759 6.230720 1.104918 4.981555 8.470588 6.302642 4.764265 7.240279 5.957440 7.100092 10.714961 11.259827 3.750685 2.125419 4.184002 4.479293 5.295508 4.473665 7.442250 6.897047 5.006666 0.000000 3.137251 3.904348 9.174205 9.282089 2.887861 5.664438 2.930059 4.239767 4.252051 2.194770 5.098941 5.120055 4.429271 7.055116 6.453269 6.465220 1.105966 6.558520 8.529451 7.833016 6.499469 8.876505 7.733044 8.840437 10.654569 11.404577 3.359532 2.204014 4.701453 5.044228 4.927614 4.956021 7.207185 7.239280 6.167945 1.794006 0.000000 2.491579 4.155939 9.585424 9.248562 3.409736 5.781484 3.991790 5.059540 4.616650 2.122527 5.797832 5.008280 4.797293 7.285241 7.021176 6.381703 1.099788 6.367559 8.711105 7.579898 6.119144 8.436288 7.161221 8.258276 11.020490 11.742904 4.696250 3.429629 5.748815 5.772320 5.942061 4.476186 7.935745 6.927223 6.382326 1.798886 1.787241 0.000000 7.179992 4.901451 7.758783 7.278744 6.046197 2.639911 6.060610 4.804745 5.814542 6.752654 6.287517 5.575514 4.024731 6.320571 6.527131 5.841141 7.383769 2.187326 7.028268 1.098022 3.453962 2.174315 3.913533 3.441299 8.734960 8.300410 6.829749 6.573890 5.327499 4.398311 6.797820 5.574060 7.173097 6.026442 2.290712 6.759233 8.141365 8.010436 0.000000 5.980179 2.211158 10.225974 9.825944 5.252866 2.746609 5.017948 4.314539 6.053348 5.266178 7.021096 6.245726 2.790334 8.147388 7.999766 7.325706 4.942707 2.175207 9.385220 3.444040 1.091054 3.928764 2.188269 3.455483 11.535407 11.568407 6.058084 4.732865 4.710914 4.929893 7.229609 5.813954 8.835892 7.734232 3.750238 3.934642 5.688989 5.354493 4.350632 0.000000 8.816266 6.431636 9.901784 9.056716 8.103286 4.599400 8.203589 7.015909 7.991732 8.526067 8.643683 7.545042 5.918873 8.475289 8.870793 7.803030 8.980213 3.443087 9.055770 2.169503 3.933139 1.095387 3.436926 2.182192 10.736724 10.167237 9.084727 8.535741 7.503216 6.783965 9.207322 7.280142 9.566696 7.736066 4.619686 8.255799 9.856031 9.404442 2.494323 5.024096 0.000000 7.878878 4.720905 11.939583 11.211009 7.538844 4.662895 7.475564 6.696721 8.175117 7.413980 9.199278 8.059534 5.164623 9.918767 10.011478 8.974156 7.120200 3.430972 10.991261 3.911210 2.165593 3.434882 1.095702 2.177296 13.121571 12.976624 8.529559 7.223755 7.085734 7.146208 9.539503 7.471474 10.876717 9.133947 5.493124 6.169787 7.962295 7.286317 5.009226 2.509968 4.345640 0.000000 9.125073 6.378071 11.817220 10.896369 8.723697 5.358410 8.785279 7.770001 8.983319 8.812370 9.880695 8.611312 6.361953 10.070021 10.387056 9.187316 8.887739 3.931678 10.866892 3.441000 3.452544 2.182346 2.182884 1.095030 12.792991 12.390758 9.794801 8.810880 8.215262 7.884577 10.371199 8.101414 11.196882 9.148319 5.830916 8.035678 9.797692 9.118505 4.345782 4.360637 2.518439 2.513657 0.000000 9.299962 10.981321 2.054348 3.750235 8.390771 9.646802 8.880571 8.847733 7.019858 9.409207 6.010630 6.871993 9.866294 4.421910 4.635724 5.703475 10.823466 10.645039 3.282790 10.464631 11.934617 11.599047 12.931094 12.791869 1.101979 2.197452 8.506885 9.958157 9.337182 7.858211 6.446398 7.833495 3.972190 5.933497 8.766075 11.201701 10.997102 11.500852 9.555095 12.224191 11.644907 13.924702 13.689192 0.000000 8.791999 10.880317 2.120994 2.432707 8.266269 9.469099 9.011868 9.001424 6.831522 9.109329 6.138989 6.323344 9.805668 4.008730 4.756238 4.988563 10.602518 10.310932 2.575579 10.042072 11.554993 11.060491 12.440097 12.227412 1.104177 2.187821 8.831666 10.070537 9.668759 8.025356 6.835048 7.133419 4.486335 4.899995 8.631198 11.002720 10.930858 11.152626 9.170554 11.907680 11.051802 13.415270 13.058321 1.809908 0.000000 10.587099 11.764600 3.444882 4.128839 9.678107 10.019447 10.159561 9.794073 8.280068 10.713323 7.458601 7.883736 10.566783 5.545690 6.084186 6.595106 12.143062 10.770496 4.202136 10.258662 12.131372 11.198130 12.922807 12.509643 2.170440 1.106016 9.977875 11.253242 10.298039 8.714263 8.026505 8.723323 5.616974 6.542892 9.057343 12.358472 12.484435 12.812124 9.243404 12.630086 11.005441 13.974477 13.284257 2.538628 2.549210 0.000000 9.217754 10.283275 2.798200 2.856116 8.367983 8.463422 8.923096 8.485804 6.981237 9.357496 6.360103 6.445693 9.099544 4.304875 5.058426 5.162187 10.783849 9.128896 3.044359 8.586030 10.470941 9.497762 11.217698 10.791102 2.180968 1.102776 8.899763 9.997290 9.087920 7.413651 7.069671 7.209250 4.866630 5.037081 7.523242 10.937436 11.229656 11.423191 7.594594 11.006179 9.319837 12.262815 11.557385 3.109525 2.511515 1.788804 0.000000 9.667989 10.337603 2.729085 4.013912 8.450182 8.603424 8.747468 8.272470 7.125869 9.610933 6.199660 6.944589 9.110821 4.656928 4.911078 5.818192 10.961175 9.444498 3.633934 9.014283 10.829531 10.057679 11.699982 11.365599 2.185261 1.103935 8.539108 9.841196 8.684771 7.180617 6.660360 7.861787 4.368636 6.011255 7.617824 11.093246 11.256987 11.724722 7.991157 11.291011 9.953771 12.759031 12.204753 2.551789 3.106525 1.790189 1.796697 0.000000 0.2448548 0.1010657 0.0809709 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= 282 282 282 282 282 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 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= 16071 LenP2D= 48671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.85D-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= 282 282 282 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.67924448366 -1183.51680958181 0.162434901843 -1184.04135449715 -0.524544915332 -1184.11007631041 -0.068721813263 -1184.22656326379 -0.116486953383 -1184.23435870984 -0.007795446048 -1184.23574696818 -0.001388258337 -1184.23593023983 -0.000183271653 -1184.23595359820 -0.000023358369 -1184.23622058285 -0.000266984654 -1184.23622683390 -0.000006251050 -1184.23622375069 0.000003083209 -1184.23622794776 -0.000004197070 -1184.23622803659 -0.000000088821 -1184.23622804168 -0.000000005090 -1184.23622804172 -0.000000000040 -1184.23622804177 -0.000000000059 -1184.23622804176 0.000000000015 -1184.23622804 18 1.179595577514e+03 -7.167257464871e+03 2.601074880188e+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. 3.16455438e-01 -1.28206857e+00 1.63735996e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016077121 0.046091384 -0.054725372 -0.064848924 -0.017243194 -0.017551401 -0.014030622 -0.005035833 0.014746056 0.042782350 0.019260614 -0.052981495 -0.005993641 -0.008537521 0.005397949 -0.004608172 -0.002359092 -0.004255865 -0.010271240 0.006015998 0.007506468 0.005222133 0.000567788 0.011813618 -0.013833812 -0.007489853 -0.003531954 -0.006033902 -0.030692753 0.048594398 -0.003871897 -0.001592999 0.001583057 -0.000865548 -0.001505934 -0.016436370 0.070978817 0.010211217 0.014367728 0.006649027 0.004494759 -0.004208538 0.002023830 0.001182906 0.012668779 0.006977698 0.002751697 -0.004492961 -0.015186367 -0.016380501 -0.008921967 0.003907944 0.012119711 0.015777971 -0.035665560 -0.015632673 0.036103005 -0.000983356 0.001130109 0.001596107 -0.016135146 -0.000400072 0.002939437 0.010776928 -0.001615511 -0.003919920 -0.005368795 -0.004361405 -0.004408002 0.000722293 -0.006946008 -0.008980634 -0.003575944 0.006248539 0.006423106 0.009072202 -0.004562888 -0.004018307 -0.001872369 -0.004862267 -0.007333614 0.010025703 0.003091505 -0.000452685 -0.002107235 0.001212247 -0.002586788 -0.002036462 -0.000237488 -0.002350846 0.000007371 0.000130050 0.002548509 0.001210857 0.000017767 0.005932748 0.000150753 0.000100405 -0.001354940 0.000677238 -0.000081814 0.001016913 -0.002518299 0.000964635 0.001651697 -0.000123479 0.003552332 0.002617551 -0.002515737 0.001563604 0.004879003 0.003792636 0.004180532 0.001248858 0.004803704 0.003683968 0.003738543 0.004284801 0.000181640 -0.000615552 0.003556593 -0.000512729 -0.001345949 -0.002875780 -0.001443025 -0.001224088 0.000899938 -0.003164941 -0.004189486 0.006857117 0.003023331 -0.000489071 0.002564984 0.000512218 0.001454320 0.004146525 0.003711114 0.003234457 -0.000159016 0.001176982 -0.001925885 -0.002687260 -0.002518554 0.004461415 0.070978817 0.014672997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.25620419009 -1184.25618439186 0.000019798227 -1184.25647645166 -0.000292059798 -1184.25647432737 0.000002124287 -1184.25647875754 -0.000004430171 -1184.25648235932 -0.000003601776 -1184.25648338753 -0.000001028211 -1184.25648339865 -0.000000011119 -1184.25648339942 -0.000000000776 -1184.25648339953 -0.000000000102 -1184.25648339953 0.000000000001 -1184.25648340 11 1.178459589600e+03 -7.143580564380e+03 2.589897554567e+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. (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 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 -18.801270 -18.754624 -18.754540 -18.737808 -14.060271 -14.051534 -10.025247 -10.023579 -10.008383 -9.965071 -9.964940 -9.957997 -9.955548 -9.933568 -9.926334 -9.921125 -9.920786 -9.919782 -9.917072 -9.915829 -9.913190 -9.911926 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0.160852 0.166422 0.167852 0.174422 0.178749 0.181182 0.189788 0.194780 0.200268 0.200586 0.202522 0.212024 0.214938 0.218366 0.229169 0.235382 0.239623 0.246864 0.249412 0.257027 0.262648 0.267525 0.269647 0.274566 0.275765 0.280036 0.280829 0.289581 0.293288 0.301611 0.303082 0.306151 0.310078 0.317112 0.324580 0.326665 0.327432 0.340613 0.343506 0.346029 0.351102 0.353635 0.357942 0.359537 0.365628 0.373305 0.374307 0.378086 0.385507 0.387041 0.389754 0.396585 0.396922 0.400979 0.402491 0.409246 0.414659 0.419124 0.421621 0.429033 0.435162 0.447537 0.451326 0.456608 0.464898 0.470586 0.472879 0.476704 0.486120 0.504145 0.506363 0.515109 0.521981 0.530840 0.542382 0.547292 0.564768 0.583244 0.599039 0.609110 0.613676 0.616832 0.622611 0.628893 0.640298 0.654080 0.656329 0.665190 0.687718 0.701759 0.707897 0.717323 0.728468 0.730910 0.759290 0.774589 0.788856 0.804502 0.816275 0.818150 0.821373 0.829828 0.851442 0.869670 0.872189 0.891779 0.898877 0.909138 0.914416 0.921717 0.926357 0.930683 0.936835 0.953673 0.959106 0.968285 0.976636 0.990095 0.998208 1.010169 1.014761 1.035958 1.052345 1.066291 1.076935 1.081373 1.086401 1.090146 1.109502 1.113623 1.121599 1.128434 1.149303 1.166205 1.191757 1.199143 1.208169 1.234295 1.252999 1.271321 1.277058 1.285843 1.321100 1.329639 1.372434 1.392432 1.431858 1.471438 1.502175 1.549166 1.655725 1.681935 1.733134 1.760192 22.280444 22.287910 22.415402 22.419930 22.489540 22.492346 22.535873 22.547083 22.554540 22.570284 22.590360 22.612952 22.623804 22.627678 22.635407 22.662169 22.666472 22.724905 22.761908 22.775955 31.487617 31.528831 41.518978 41.547687 41.558015 41.561826 29.115876 29.117118 29.117145 29.117242 22.044424 22.046036 15.956237 15.957971 15.958827 15.956800 15.957126 15.958006 15.959718 15.955272 15.953357 15.954046 15.954239 15.954837 15.956142 15.954145 15.955818 15.954023 15.956183 15.954572 15.954342 15.956883 2.477471 2.439313 2.436562 2.805791 2.119237 2.049751 1.540421 1.549742 1.558305 1.612830 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2.591258 2.801227 2.844571 2.644166 2.811084 2.730126 2.791712 2.786879 2.788862 2.765530 2.982460 3.259657 3.351876 3.121430 3.126641 3.936929 5.140631 5.039538 5.137061 5.361380 57.409236 57.409130 57.405762 57.405101 57.407442 57.407502 57.408380 57.404841 57.403853 57.407843 57.402721 57.380763 57.391196 57.387119 57.385735 57.390081 57.395676 57.399463 57.381239 57.382118 80.071842 80.071453 105.848757 105.846237 105.844061 105.840137 1.178459589600D+03 PT8342.400S 2018-02-10T14:39:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.226672 -0.248522 -0.288939 -0.228654 -0.247446 -0.475050 -0.444394 -0.542232 0.472367 0.238974 -0.358090 -0.330038 0.256956 0.231520 -0.364331 -0.390470 -0.857636 0.482514 0.180058 -0.457979 -0.336079 -0.196277 -0.228760 -0.253920 -0.255006 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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 1.13252 0.85918 0.97328 0.86639 1.24852 1.03127 1.09737 0.41379 0.29803 0.33518 1.13250 0.85920 0.96933 0.86940 1.09728 1.10803 1.17828 0.27753 0.40085 0.38359 1.13240 0.85929 0.94866 0.90304 1.10883 1.21839 1.08753 0.32671 0.43648 0.27077 1.13253 0.85917 0.97403 0.85905 1.15958 1.05614 1.16108 0.34285 0.37637 0.33847 1.15921 0.83101 0.81608 0.75519 0.99579 1.05247 1.02464 0.15542 0.27143 0.17088 1.15916 0.83108 0.82603 0.75055 0.98611 1.09247 1.03766 0.12433 0.37402 0.27020 1.17429 0.81423 0.73003 0.66948 0.92998 0.82937 0.88084 0.16318 0.10197 0.14497 1.17425 0.81411 0.72326 0.67106 0.91901 0.87852 0.88776 0.19381 0.12701 0.15868 1.17441 0.81405 0.76409 0.34154 0.80973 0.80339 0.94679 -0.05731 0.13284 -0.18465 1.17462 0.81412 0.79650 0.24779 0.85806 0.80715 0.78973 0.08937 0.09349 0.10592 1.17433 0.81405 0.74710 0.53777 0.90308 0.81399 0.91520 0.12498 0.21439 0.10345 1.17437 0.81402 0.75396 0.54760 0.87842 0.79047 0.95042 0.04507 0.19853 0.17191 1.17455 0.81411 0.78902 0.26193 0.83147 0.78831 0.85378 0.03740 0.11801 0.08537 1.17432 0.81391 0.75176 0.47128 0.86969 0.82014 0.92909 -0.02942 0.18620 -0.22312 1.17439 0.81397 0.75150 0.58068 0.88357 0.77265 0.95161 0.08097 0.18593 0.16355 1.17440 0.81396 0.75348 0.58119 0.89951 0.77093 0.93498 0.13091 0.20316 0.10460 1.17417 0.81426 0.72214 0.74315 0.86913 0.93858 0.93798 0.16594 0.21461 0.25247 1.17440 0.81412 0.76677 0.30164 0.94419 0.81001 0.81448 -0.18368 0.08605 -0.01339 1.17461 0.81383 0.80302 0.24477 0.88758 0.77009 0.79132 0.08877 0.16053 0.08617 1.17435 0.81412 0.74786 0.55002 0.90324 0.83971 0.88340 0.09797 0.23007 0.20438 1.17436 0.81409 0.75278 0.54914 0.95812 0.81222 0.85336 0.18290 0.15975 0.08751 1.17442 0.81416 0.75726 0.51448 0.94113 0.80696 0.85485 0.12989 0.14609 0.05687 1.17442 0.81412 0.75645 0.53371 0.92667 0.80854 0.86596 0.02213 0.18039 0.13100 1.17441 0.81419 0.75469 0.52943 0.90969 0.82183 0.87472 -0.00678 0.20878 0.17001 1.17445 0.81419 0.75088 0.60297 0.72107 0.88694 0.96443 0.04621 0.12532 0.17059 1.17423 0.81440 0.72800 0.67325 0.88388 0.89477 0.93838 0.15281 0.16941 0.23737 0.51582 0.25634 0.51277 0.20103 0.50602 0.24637 0.51245 0.24309 0.51733 0.25183 0.50950 0.20337 0.51202 0.21698 0.51002 0.21849 0.49583 0.19280 0.49967 0.20971 0.50594 0.26239 0.50587 0.22862 0.51530 0.26236 0.50616 0.18821 0.51565 0.25499 0.51540 0.25579 0.51538 0.25326 0.51623 0.26307 0.51004 0.25436 0.50721 0.27532 0.50824 0.24004 0.50889 0.26789 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255544 -0.275978 -0.292092 -0.259257 -0.232121 -0.451614 -0.438347 -0.547473 0.455140 0.223247 -0.348354 -0.324768 0.246068 0.236137 -0.358820 -0.367121 -0.832429 0.485413 0.179306 -0.445120 -0.344230 -0.196116 -0.213388 -0.250960 -0.257051 -0.666500 0.227841 0.286197 0.247614 0.244454 0.230846 0.287130 0.271003 0.271490 0.311365 0.290626 0.231670 0.265513 0.222337 0.305632 0.229364 0.228818 0.231360 0.220695 0.235605 0.217472 0.251720 0.223220 0.00000 5.97419590e-01 -1.39467872e+00 1.93487030e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5185 -3.5449 4.9179 6.2497 -144.3350 -162.7513 -140.0465 -1.2526 -1.1710 14.6641 4.7093 -13.7070 8.9977 -1.2526 -1.1710 14.6641 24.7329 42.9445 10.9447 60.4798 25.0831 62.2766 25.8805 -4.2905 1.0114 35.8737 -5653.1498 -8420.2256 -3226.9791 -1189.3059 -618.0565 -1226.2999 -1535.1360 -786.5481 -1689.3493 -2341.6735 -1376.3200 -1583.5808 -347.7018 -157.2390 -261.8189 0 -1184.2564834 7.27E-9 2.121E-5 3.5012299,-10.1908342,6.6896043,-0.931242,-0.8706369,10.902366 C01 [X(C20H22N2O4)] 0.5974196 -1.3946787 1.9348703 @ -0.000034396 -0.000002867 0.000012763 -0.000017695 0.000017877 -0.000023757 0.000020825 0.000034508 -0.000020742 -0.000001350 -0.000020554 0.000047781 -0.000039904 0.000009846 -0.000039186 -0.000028914 -0.000000505 -0.000012090 0.000043327 0.000007957 -0.000041857 -0.000041959 -0.000013960 -0.000083837 0.000019310 0.000023197 0.000004150 0.000037794 -0.000034593 0.000054917 -0.000018022 -0.000012997 -0.000008505 0.000034002 0.000000736 0.000028989 0.000050738 -0.000018901 0.000090541 0.000049443 0.000017555 -0.000006565 0.000014098 -0.000004428 -0.000002054 -0.000028870 -0.000012692 0.000010611 0.000012800 -0.000051597 -0.000009204 0.000002499 0.000007753 -0.000002372 -0.000053623 0.000010592 -0.000004666 0.000015697 0.000002824 -0.000011255 0.000010781 -0.000022838 -0.000013540 -0.000010915 0.000000880 0.000001801 0.000013426 0.000004157 0.000002180 -0.000003673 0.000007996 0.000001830 0.000013494 -0.000024815 -0.000011645 -0.000000798 -0.000014019 -0.000030431 -0.000005349 0.000004585 0.000018583 -0.000036839 -0.000005114 -0.000015092 0.000016416 -0.000002592 0.000005449 0.000009648 0.000017113 0.000010040 0.000008080 -0.000000562 -0.000000053 -0.000004456 0.000001832 0.000000987 -0.000007221 -0.000000368 0.000000536 -0.000001481 0.000000869 0.000000451 0.000011199 -0.000002903 0.000008257 -0.000006393 0.000019684 0.000019967 0.000005192 0.000017291 0.000004974 0.000002778 0.000002135 0.000005115 -0.000008049 -0.000000852 -0.000008645 0.000005658 0.000003437 -0.000004035 -0.000003470 0.000003892 -0.000002317 0.000005756 0.000002512 0.000001628 0.000001559 0.000007198 0.000002835 -0.000018462 -0.000005506 0.000007379 -0.000019378 -0.000003329 -0.000009986 -0.000010920 0.000004674 0.000014805 -0.000002808 0.000010944 0.000013035 0.000000425 0.000013944 -0.000007770 332.22499999999974 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000250405 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6728.inp" -scrdir="/scratch/" chk=000250405-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 000250405 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000497 0.000071 0.075589 0.024978 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.155644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.9669285346 304 712 304 94 94 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 0 332.22499999999974 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760317 0.000000 7.388753 9.023364 0.000000 6.862973 9.003379 2.336959 0.000000 2.346546 3.479384 6.467532 6.563838 0.000000 5.399008 2.349987 7.708181 7.579424 3.941554 0.000000 3.698977 2.918607 7.045436 7.498941 1.487351 3.673762 0.000000 4.714056 2.447682 7.000593 7.456829 2.525494 2.463725 1.545912 0.000000 2.835126 4.506843 5.064468 5.145989 1.441140 4.230184 2.501428 3.071334 0.000000 1.264231 3.730662 7.480493 7.267982 1.424244 4.645098 2.539536 3.648999 2.496497 0.000000 4.127814 5.338568 4.184196 4.887300 2.480589 4.867636 2.925732 3.337870 1.423877 3.717418 0.000000 2.813331 5.132598 4.855396 4.303447 2.498387 4.509823 3.752570 4.090770 1.424024 3.020463 2.449321 0.000000 4.762088 1.270291 7.927732 7.996259 3.101846 1.388277 2.539562 1.536362 3.795942 3.780336 4.466739 4.428270 0.000000 5.067123 6.959868 2.396679 2.439374 4.293919 5.856435 5.128793 5.224452 2.853226 5.195980 2.449400 2.458817 5.975187 0.000000 5.075191 6.511509 2.777558 3.713443 3.773907 5.640643 4.297224 4.469282 2.462516 4.907135 1.406641 2.829462 5.521016 1.417463 0.000000 4.074860 6.338943 3.705663 2.898804 3.778393 5.329912 4.890381 5.049100 2.452435 4.397782 2.813309 1.405125 5.484276 1.419229 2.443034 0.000000 2.429879 3.389157 8.911927 8.777185 2.526075 5.019570 2.911846 4.022914 3.869874 1.526295 4.956352 4.503470 3.922903 6.664439 6.253172 5.896482 0.000000 6.139798 3.002173 8.702519 8.288411 5.090166 1.428372 4.967622 3.854354 5.386965 5.534392 6.154634 5.397272 2.542632 6.846814 6.835594 6.159077 5.786229 0.000000 6.411832 8.336394 1.402513 1.257762 5.780944 7.015263 6.582683 6.571295 4.340184 6.645704 3.829209 3.801893 7.296502 1.487674 2.547633 2.499209 8.130848 7.901059 0.000000 7.041481 4.397914 8.600571 8.040432 6.058964 2.430717 6.052223 4.853000 6.063090 6.585363 6.717611 5.850813 3.767375 6.962629 7.137741 6.325991 7.027992 1.420963 7.795767 0.000000 6.380650 2.926686 9.955546 9.451493 5.630204 2.503646 5.491337 4.590511 6.198292 5.772625 7.120723 6.225965 3.078731 7.967125 7.943566 7.149835 5.695464 1.420105 9.093889 2.458865 0.000000 8.023057 5.398598 9.764823 9.003124 7.290899 3.732131 7.341844 6.190596 7.331066 7.660019 8.062475 6.987981 4.983945 8.154139 8.446095 7.425716 8.009591 2.453678 8.899287 1.408973 2.837776 0.000000 7.452771 4.290249 10.967876 10.273039 6.939630 3.773470 6.888410 5.985773 7.440942 6.977316 8.397744 7.300963 4.485402 9.019769 9.131392 8.132500 6.877453 2.441991 10.046967 2.815518 1.411929 2.440430 0.000000 8.214841 5.363178 10.895975 10.083399 7.682784 4.263493 7.710964 6.677699 7.950012 7.840120 8.824926 7.649197 5.282077 9.116172 9.367079 8.267623 7.951689 2.836652 9.973297 2.448158 2.461926 1.414693 1.413471 0.000000 8.763072 10.436488 1.493551 2.757165 7.946935 8.988650 8.530602 8.425059 6.532689 8.927091 5.677107 6.210460 9.313070 3.775362 4.270534 4.952918 10.377132 9.898407 2.458477 9.645609 11.188725 10.726520 12.122590 11.926345 0.000000 9.552387 10.666420 2.491682 3.326018 8.587353 8.954616 9.062303 8.697216 7.197129 9.640286 6.385378 6.832462 9.473154 4.501848 5.025181 5.578135 11.058543 9.744220 3.228670 9.296545 11.098843 10.290981 11.931908 11.579308 1.531653 0.000000 4.308880 3.917968 6.813764 7.583537 2.142098 4.560351 1.105855 2.182638 2.813189 3.237020 2.732401 4.214845 3.486401 5.149453 4.081246 5.183889 3.633527 5.920402 6.550050 6.932926 6.519504 8.267014 7.924812 8.710912 8.289163 8.903432 0.000000 3.852294 2.558182 8.125003 8.503785 2.114500 4.011040 1.097501 2.151530 3.412430 2.590602 3.977393 4.556577 2.682738 6.157051 5.365728 5.801709 2.337432 5.155190 7.626459 6.393726 5.400703 7.591488 6.780741 7.766416 9.613198 10.154926 1.772628 0.000000 5.680994 2.842419 7.607315 8.296859 3.453474 3.062612 2.161069 1.107994 4.037158 4.539915 4.049751 5.144532 2.149021 6.051403 5.142488 6.035154 4.680699 4.377757 7.341034 5.371716 5.040366 6.680805 6.416745 7.136263 9.001864 9.221240 2.428087 2.497972 0.000000 4.959007 3.349059 6.021499 6.548946 2.774844 2.558750 2.194671 1.104977 2.758078 4.075901 2.751319 3.669723 2.205465 4.382975 3.649347 4.375287 4.772706 3.976061 5.642977 4.690089 4.984780 6.088795 6.314306 6.793134 7.412863 7.620922 2.575406 3.078146 1.782297 0.000000 4.644531 5.341123 4.806677 5.837494 2.714873 5.138979 2.644981 3.164690 2.191212 4.008215 1.094160 3.447811 4.532527 3.431295 2.157021 3.907199 5.004730 6.517114 4.702062 7.192459 7.430872 8.574447 8.772986 9.291196 6.268850 6.974591 2.068867 3.650665 3.617323 2.736710 0.000000 2.300980 4.954175 5.825168 4.957639 2.730682 4.507063 4.088985 4.455331 2.180948 2.764358 3.439609 1.089922 4.450192 3.443900 3.919318 2.167034 4.162587 5.173967 4.665762 5.676349 5.815009 6.679148 6.794466 7.190811 7.116057 7.694606 4.744359 4.690776 5.554983 4.228757 4.354936 0.000000 6.077717 7.280482 2.416937 4.024801 4.653870 6.375647 4.951324 5.060330 3.453959 5.845746 2.175124 3.922767 6.251107 2.172776 1.093354 3.432697 7.121049 7.611401 2.768779 7.862285 8.770754 9.189882 9.971891 10.172092 3.823398 4.607629 4.536343 6.021614 5.553223 4.198816 2.485185 5.012580 0.000000 4.566675 7.010756 4.050829 2.561952 4.669646 5.881934 5.852767 5.951405 3.448128 5.089618 3.908077 2.175152 6.196311 2.167266 3.428567 1.094881 6.572644 6.506326 2.675552 6.509656 7.463881 7.461085 8.299251 8.310341 5.063025 5.606302 6.226200 6.708389 6.967742 5.286888 5.001876 2.505394 4.327508 0.000000 5.643953 3.221492 6.870452 6.837856 4.040125 1.023128 3.825955 2.522943 3.994394 4.960474 4.410936 4.234562 2.052671 5.188477 4.989743 4.828807 5.572137 2.080078 6.248600 2.532303 3.381237 3.938428 4.522063 4.756525 8.105543 8.000981 4.556981 4.404102 3.128309 2.167993 4.739634 4.431653 5.654884 5.397926 0.000000 3.186687 2.418494 9.248432 9.115487 2.827152 4.314245 2.854381 3.601402 4.201344 2.193497 5.274168 4.834394 3.185900 7.003076 6.581759 6.230720 1.104918 4.981555 8.470588 6.302643 4.764265 7.240279 5.957441 7.100092 10.714961 11.259828 3.750686 2.125419 4.184003 4.479293 5.295508 4.473665 7.442250 6.897047 5.006666 0.000000 3.137251 3.904349 9.174205 9.282089 2.887861 5.664439 2.930059 4.239767 4.252051 2.194770 5.098942 5.120055 4.429271 7.055117 6.453269 6.465220 1.105966 6.558520 8.529451 7.833017 6.499469 8.876505 7.733045 8.840438 10.654570 11.404578 3.359533 2.204014 4.701454 5.044229 4.927614 4.956022 7.207185 7.239279 6.167945 1.794006 0.000000 2.491579 4.155939 9.585424 9.248561 3.409737 5.781484 3.991790 5.059540 4.616650 2.122527 5.797832 5.008279 4.797293 7.285241 7.021176 6.381703 1.099788 6.367559 8.711105 7.579898 6.119143 8.436288 7.161221 8.258275 11.020490 11.742905 4.696250 3.429629 5.748815 5.772321 5.942061 4.476186 7.935745 6.927222 6.382325 1.798886 1.787241 0.000000 7.179992 4.901451 7.758783 7.278743 6.046197 2.639910 6.060609 4.804744 5.814541 6.752654 6.287516 5.575514 4.024731 6.320570 6.527130 5.841140 7.383768 2.187326 7.028267 1.098022 3.453962 2.174315 3.913534 3.441300 8.734960 8.300409 6.829749 6.573888 5.327498 4.398310 6.797819 5.574059 7.173096 6.026441 2.290712 6.759233 8.141365 8.010436 0.000000 5.980179 2.211158 10.225973 9.825944 5.252867 2.746608 5.017948 4.314538 6.053349 5.266177 7.021095 6.245726 2.790334 8.147388 7.999766 7.325706 4.942707 2.175207 9.385220 3.444041 1.091054 3.928764 2.188269 3.455483 11.535407 11.568407 6.058084 4.732864 4.710913 4.929893 7.229609 5.813954 8.835892 7.734231 3.750238 3.934642 5.688988 5.354492 4.350632 0.000000 8.816266 6.431636 9.901784 9.056715 8.103287 4.599400 8.203589 7.015909 7.991732 8.526066 8.643682 7.545042 5.918873 8.475289 8.870792 7.803030 8.980212 3.443087 9.055770 2.169503 3.933139 1.095387 3.436926 2.182193 10.736724 10.167237 9.084727 8.535741 7.503215 6.783964 9.207322 7.280142 9.566695 7.736065 4.619686 8.255800 9.856031 9.404442 2.494324 5.024097 0.000000 7.878879 4.720905 11.939583 11.211009 7.538844 4.662895 7.475565 6.696721 8.175117 7.413980 9.199278 8.059535 5.164624 9.918767 10.011478 8.974156 7.120199 3.430972 10.991261 3.911211 2.165594 3.434882 1.095703 2.177295 13.121571 12.976624 8.529560 7.223755 7.085734 7.146209 9.539503 7.471474 10.876717 9.133946 5.493124 6.169788 7.962296 7.286317 5.009227 2.509969 4.345640 0.000000 9.125074 6.378070 11.817220 10.896368 8.723697 5.358409 8.785279 7.770001 8.983319 8.812370 9.880694 8.611312 6.361953 10.070020 10.387056 9.187315 8.887739 3.931678 10.866891 3.441000 3.452544 2.182346 2.182883 1.095029 12.792990 12.390757 9.794802 8.810879 8.215261 7.884577 10.371199 8.101413 11.196882 9.148318 5.830916 8.035679 9.797692 9.118505 4.345782 4.360637 2.518439 2.513657 0.000000 9.299962 10.981321 2.054349 3.750235 8.390770 9.646802 8.880571 8.847733 7.019858 9.409207 6.010630 6.871993 9.866293 4.421911 4.635724 5.703475 10.823467 10.645040 3.282790 10.464631 11.934617 11.599047 12.931094 12.791869 1.101979 2.197452 8.506885 9.958157 9.337182 7.858211 6.446399 7.833496 3.972190 5.933497 8.766075 11.201701 10.997102 11.500852 9.555094 12.224191 11.644906 13.924702 13.689192 0.000000 8.791999 10.880317 2.120994 2.432707 8.266268 9.469099 9.011867 9.001424 6.831521 9.109328 6.138988 6.323344 9.805667 4.008730 4.756238 4.988562 10.602518 10.310932 2.575578 10.042071 11.554992 11.060490 12.440097 12.227412 1.104177 2.187821 8.831665 10.070536 9.668758 8.025355 6.835048 7.133419 4.486335 4.899995 8.631197 11.002720 10.930857 11.152625 9.170553 11.907679 11.051801 13.415270 13.058320 1.809908 0.000000 10.587099 11.764600 3.444882 4.128839 9.678107 10.019447 10.159562 9.794073 8.280068 10.713323 7.458601 7.883736 10.566783 5.545691 6.084187 6.595106 12.143062 10.770496 4.202136 10.258661 12.131371 11.198130 12.922807 12.509643 2.170440 1.106016 9.977875 11.253241 10.298039 8.714262 8.026505 8.723323 5.616974 6.542892 9.057343 12.358472 12.484435 12.812124 9.243403 12.630086 11.005441 13.974478 13.284256 2.538628 2.549211 0.000000 9.217754 10.283276 2.798200 2.856116 8.367983 8.463423 8.923096 8.485805 6.981237 9.357496 6.360103 6.445694 9.099544 4.304876 5.058427 5.162187 10.783850 9.128897 3.044360 8.586031 10.470941 9.497763 11.217698 10.791102 2.180967 1.102777 8.899764 9.997290 9.087921 7.413651 7.069672 7.209250 4.866631 5.037081 7.523242 10.937437 11.229657 11.423192 7.594594 11.006179 9.319838 12.262816 11.557385 3.109526 2.511515 1.788804 0.000000 9.667989 10.337603 2.729085 4.013912 8.450181 8.603425 8.747468 8.272470 7.125868 9.610932 6.199660 6.944589 9.110820 4.656927 4.911078 5.818191 10.961175 9.444498 3.633933 9.014283 10.829530 10.057679 11.699982 11.365600 2.185261 1.103935 8.539107 9.841195 8.684771 7.180616 6.660360 7.861787 4.368635 6.011255 7.617824 11.093246 11.256987 11.724722 7.991157 11.291011 9.953771 12.759031 12.204753 2.551788 3.106525 1.790189 1.796697 0.000000 C20H22N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,17,25,24,22,23,20,21,15,16,11,12,8,7,10,14,18,9,13,19,6,5,1,2,4,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1O1OO1NNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s1s5;s9;s9;s2s6s8;;s11s14;s12s14;s10;s6;s3s4s14;s18;s18;s20;s21;s22s23;s3;s25;s7;s7;s8;s8;s11;s12;s15;s16;s6;s17;s17;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2448548 0.1010657 0.0809709 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= 16071 LenP2D= 48671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.85D-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= 282 282 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.69520178923 -1183.37284929555 0.322352493677 -1184.04068316886 -0.667833873308 -1184.15745705729 -0.116773888436 -1184.23972143881 -0.082264381517 -1184.25311639639 -0.013394957578 -1184.25604462742 -0.002928231032 -1184.25631411298 -0.000269485560 -1184.25634974176 -0.000035628778 -1184.25639017162 -0.000040429858 -1184.25639581527 -0.000005643653 -1184.25639245728 0.000003357994 -1184.25639821548 -0.000005758209 -1184.25639836754 -0.000000152053 -1184.25639837485 -0.000000007316 -1184.25639837504 -0.000000000186 -1184.25639837521 -0.000000000171 -1184.25639837513 0.000000000078 -1184.25639838 18 1.178460258068e+03 -7.143581870739e+03 2.589898285761e+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= 660000000 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= 1.97D-14 1.00D-09 XBig12= 5.62D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.58D+02 2.30D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.64D-01 6.97D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.96D-04 9.62D-04. 104 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.02D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.38D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.63D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.373 44.858 259.843 -32.052 25.678 192.857 515.149 116.255 472.701 -70.000 81.088 406.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8129.400S 2018-02-10T15:13:41.000+01:00 -18.80127 -18.75461 -18.75453 -18.73780 -14.06026 -14.05150 -10.02524 -10.02356 -10.00837 -9.96507 -9.96493 -9.95799 -9.95555 -9.93357 -9.92632 -9.92113 -9.92079 -9.91977 -9.91706 -9.91583 -9.91318 -9.91193 -9.91108 -9.90809 -9.89597 -9.89410 -1.00056 -0.96769 -0.95383 -0.92372 -0.87890 -0.87377 -0.78864 -0.78062 -0.73168 -0.71412 -0.69396 -0.69060 -0.68612 -0.68326 -0.66357 -0.62340 -0.60454 -0.58255 -0.57661 -0.56523 -0.55275 -0.52607 -0.51890 -0.50580 -0.49899 -0.47944 -0.46832 -0.45813 -0.44767 -0.43747 -0.42849 -0.42048 -0.41123 -0.40860 -0.40423 -0.40101 -0.39992 -0.39676 -0.39118 -0.38373 -0.38245 -0.37312 -0.37164 -0.36832 -0.36478 -0.36166 -0.34899 -0.34517 -0.34242 -0.33734 -0.33226 -0.32713 -0.32626 -0.32255 -0.31416 -0.31252 -0.31144 -0.29128 -0.27987 -0.26005 -0.25340 -0.23967 -0.23480 -0.22594 -0.22262 -0.20902 -0.20650 -0.20108 -0.08714 -0.06583 -0.04757 -0.04603 -0.03218 -0.01404 0.00845 0.03291 0.05349 0.06910 0.07973 0.08537 0.08954 0.09482 0.09651 0.09979 0.10405 0.10843 0.11224 0.11715 0.12588 0.12884 0.13349 0.13535 0.13999 0.14557 0.14851 0.15292 0.15480 0.15674 0.16087 0.16642 0.16785 0.17443 0.17876 0.18119 0.18978 0.19478 0.20027 0.20059 0.20254 0.21203 0.21497 0.21841 0.22917 0.23540 0.23962 0.24688 0.24945 0.25705 0.26269 0.26758 0.26968 0.27460 0.27577 0.28008 0.28084 0.28958 0.29329 0.30161 0.30311 0.30614 0.31008 0.31715 0.32456 0.32667 0.32745 0.34064 0.34350 0.34608 0.35113 0.35363 0.35796 0.35954 0.36562 0.37332 0.37431 0.37809 0.38552 0.38705 0.38980 0.39663 0.39694 0.40098 0.40250 0.40927 0.41471 0.41912 0.42161 0.42902 0.43519 0.44753 0.45131 0.45658 0.46488 0.47057 0.47288 0.47676 0.48612 0.50417 0.50638 0.51512 0.52196 0.53083 0.54240 0.54730 0.56475 0.58324 0.59906 0.60911 0.61368 0.61681 0.62262 0.62886 0.64026 0.65404 0.65627 0.66520 0.68773 0.70176 0.70794 0.71733 0.72850 0.73093 0.75929 0.77457 0.78886 0.80453 0.81627 0.81816 0.82141 0.82983 0.85144 0.86966 0.87219 0.89178 0.89889 0.90914 0.91442 0.92174 0.92637 0.93067 0.93686 0.95366 0.95910 0.96832 0.97663 0.99009 0.99821 1.01017 1.01482 1.03601 1.05234 1.06628 1.07693 1.08137 1.08642 1.09015 1.10951 1.11369 1.12160 1.12844 1.14929 1.16619 1.19176 1.19914 1.20812 1.23428 1.25300 1.27133 1.27706 1.28583 1.32112 1.32963 1.37243 1.39244 1.43186 1.47145 1.50218 1.54918 1.65573 1.68194 1.73316 1.76020 22.28045 22.28792 22.41541 22.41994 22.48955 22.49235 22.53588 22.54709 22.55455 22.57028 22.59036 22.61295 22.62382 22.62768 22.63541 22.66217 22.66648 22.72491 22.76192 22.77596 31.48763 31.52886 41.51898 41.54769 41.55803 41.56183 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255499 -0.276073 -0.292145 -0.259306 -0.231796 -0.451709 -0.438325 -0.547670 0.454888 0.223083 -0.348477 -0.324758 0.246460 0.236208 -0.358724 -0.367160 -0.832460 0.485559 0.179392 -0.444998 -0.344566 -0.196106 -0.213441 -0.250984 -0.257014 -0.666479 0.227773 0.286194 0.247623 0.244517 0.230897 0.287202 0.271000 0.271524 0.311359 0.290616 0.231662 0.265514 0.222332 0.305669 0.229363 0.228827 0.231375 0.220685 0.235584 0.217468 0.251702 0.223213 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 N N C C C C C C C C C C C C C C C C C C C C -0.255499 -0.276073 -0.292145 -0.259306 -0.231796 -0.140350 0.075642 -0.055529 0.454888 0.223083 -0.117580 -0.037556 0.246460 0.236208 -0.087724 -0.095635 -0.044669 0.485559 0.179392 -0.222665 -0.038897 0.033257 0.015386 -0.019609 0.199255 0.025903 0.00000 6.69835150e-02 8.12065974e-01 -2.31996648e+00 3.13372837e+02 4.48577632e+01 2.59842841e+02 -3.20518472e+01 2.56775497e+01 1.92856620e+02 -7.6399 0.0007 0.0008 0.0008 1.8599 4.1222 9.4688 15.5172 22.1544 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 8.4215 15.4607 22.1285 31.6028 41.8436 55.7024 67.4116 74.4686 84.8049 88.1464 96.8521 105.2423 124.2888 173.8317 184.2737 208.1817 220.7496 244.8417 254.3108 272.2081 304.1331 311.1790 323.4029 337.9083 348.4368 391.7440 405.5369 407.6458 407.9033 438.2037 452.6074 480.8065 502.1896 506.4437 538.3615 570.4978 577.9505 599.8433 613.7150 616.1583 631.0230 655.2010 677.4535 680.8147 695.1925 696.9098 754.9727 758.7216 771.2606 815.5300 819.9140 835.4126 840.7621 844.0018 847.6269 862.6077 892.7952 920.3624 930.5821 973.9430 974.6202 984.7932 986.7625 987.4902 997.7104 1000.6477 1005.3893 1011.8966 1026.6511 1041.7052 1054.3440 1062.6734 1089.7738 1095.2474 1110.5699 1136.1400 1154.7450 1164.2946 1173.4288 1188.0080 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