Gaussian 09 GINC-KIMIK2132 CBGUSER 000047000 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17024.inp" -scrdir="/scratch/" chk=000047000.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000047000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 13 14 14 4 6 9 5 10 21 7 22 23 8 24 25 8 26 27 28 29 11 30 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 45 1.4213 1.3618 1.2211 1.4811 1.4737 1.4659 1.5421 1.5354 1.0989 1.5231 1.0983 1.0969 1.5269 1.0979 1.0924 1.5205 1.0968 1.0954 1.0976 1.096 1.5276 1.0974 1.0949 1.0959 1.0942 1.0957 1.5278 1.099 1.0938 1.5231 1.0965 1.0971 1.0957 1.0968 1.4848 1.3799 1.3799 1.3948 1.0859 1.3949 1.0859 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 4 4 6 3 3 3 5 5 10 4 4 4 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 11 11 30 4 4 4 32 32 33 9 9 9 12 12 35 11 11 11 13 13 37 1 1 1 12 12 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 9 9 5 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 116.0636 111.1753 112.5365 109.1287 110.3033 112.6821 109.4839 108.1307 108.2446 107.8687 111.9336 109.8964 110.0207 109.178 108.9035 106.7649 111.8073 110.872 112.4869 109.7123 104.0687 107.6061 110.1656 109.5948 110.094 109.6881 110.1064 107.14 110.9892 109.7027 109.8404 109.598 109.6604 106.9635 110.3304 111.2991 111.0316 109.6418 107.0991 107.3039 110.6941 111.8583 111.3843 106.5407 107.6899 108.4597 111.189 107.2215 113.758 107.8106 112.081 104.2493 111.6489 111.5883 109.9521 107.991 109.7371 105.7332 109.8178 107.1335 111.5548 109.8602 111.6675 106.6516 125.9624 110.7721 123.2656 118.96 118.8597 122.1802 118.9114 121.7595 119.3288 118.9079 122.5436 118.5429 120.0024 120.0053 119.9923 120.0016 120.0185 119.9797 119.9965 119.9975 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 13 13 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 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 20 20 20 20 12 39 40 2 15 5 10 21 5 10 21 8 24 25 8 24 25 11 30 31 11 30 31 7 22 23 7 22 23 7 22 23 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 90.0007 -150.7258 -34.3549 -0.0026 -179.9425 -57.6764 -178.6232 61.3353 179.5568 58.61 -61.4315 58.8525 -63.9249 175.5317 -176.4387 60.7839 -59.7595 -177.1304 60.9182 -58.5495 58.961 -62.9904 177.5419 55.614 -65.8764 176.8421 179.2415 57.751 -59.5305 -64.1496 174.3599 57.0784 171.3043 -70.0468 51.5186 49.1246 167.7736 -70.6611 -67.7275 50.9214 172.4867 -53.3388 67.438 -174.9599 68.5644 -170.6587 -53.0566 -175.2098 -54.433 63.1691 -56.4439 64.8201 -177.8783 66.9911 -171.7449 -54.4433 -178.1095 -56.8455 60.4561 53.0933 -68.2323 174.6332 -67.6276 171.0468 53.9123 174.707 53.3814 -63.7531 60.373 177.993 -67.2991 -176.7022 -59.0822 55.6257 -60.5846 57.0354 171.7433 -178.2823 -57.3228 59.6701 64.4557 -174.5847 -57.5918 -49.7066 71.2529 -171.7542 -179.181 63.2306 -54.8909 57.7872 -59.8012 -177.9227 -57.0098 -174.5982 67.2803 149.9432 -30.1329 -29.9985 149.9253 179.9205 -0.2787 -0.0007 179.8001 -179.9175 -0.7964 0.0037 179.1249 -0.0027 179.9626 -179.8085 0.1569 -0.0033 179.8094 -179.16 0.6527 0.0031 -179.9566 -179.9623 0.0781 0.0 179.9596 -179.8128 0.1468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 12148 LenP2D= 37729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00312 0.00344 0.00443 0.00532 0.00562 0.00607 0.00685 0.00984 0.01369 0.01715 0.01918 0.02117 0.02157 0.02157 0.02159 0.02177 0.02200 0.02244 0.02261 0.02308 0.02328 0.03129 0.03546 0.03706 0.03994 0.04040 0.04353 0.04477 0.04800 0.04845 0.04877 0.04942 0.05040 0.05138 0.05296 0.05431 0.05634 0.05670 0.05695 0.05945 0.06015 0.06286 0.07090 0.07918 0.07950 0.08117 0.08325 0.08383 0.08995 0.09369 0.09540 0.10657 0.11810 0.11935 0.12052 0.12226 0.12981 0.13785 0.14469 0.15444 0.15897 0.15997 0.15999 0.16000 0.16004 0.16009 0.16026 0.16066 0.17249 0.20578 0.20740 0.21461 0.21992 0.22003 0.22014 0.22707 0.23507 0.24801 0.24937 0.25149 0.26140 0.27301 0.27823 0.29002 0.29253 0.29370 0.29715 0.29882 0.30421 0.31219 0.32557 0.33686 0.33843 0.33873 0.33924 0.33954 0.33991 0.34015 0.34024 0.34051 0.34067 0.34121 0.34134 0.34147 0.34157 0.34197 0.34241 0.34277 0.34334 0.34477 0.34479 0.34835 0.35264 0.35268 0.35285 0.35298 0.35417 0.39241 0.40263 0.41419 0.42530 0.43289 0.46487 0.46687 0.48816 0.49506 0.52070 0.92569 RFO step: Lambda=-9.51257431D-08. 1 2 3 0.00171354 0.00000137 0.00000000 0.00000076 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.82391 2.64043 2.37696 2.83554 2.81295 2.81094 2.93111 2.91820 2.12625 2.91529 2.09456 2.09280 2.90913 2.12385 2.08674 2.91441 2.09741 2.09143 2.09243 2.09269 2.92609 2.11938 2.08381 2.08858 2.08591 2.08940 2.91991 2.09625 2.09501 2.89677 2.08762 2.09116 2.08495 2.08907 2.82180 2.68193 2.68203 2.66410 2.06938 2.66664 2.06626 2.67517 2.06995 2.67482 2.07020 2.07099 2.02998 1.93985 1.99149 1.93746 1.90908 1.96196 1.91318 1.90735 1.87665 1.89363 1.96610 1.88422 1.89475 1.91437 1.92496 1.87686 1.95494 1.93053 1.89449 1.90367 1.91103 1.86705 1.91488 1.91076 1.92777 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-0.00003 -0.00012 -0.00002 -0.00010 0.00000 0.00005 0.00011 0.00000 0.00007 0.00008 0.00002 -0.00002 -0.00008 2.82418 2.64061 2.37692 2.83563 2.81290 2.81100 2.93109 2.91828 2.12618 2.91527 2.09456 2.09278 2.90913 2.12380 2.08677 2.91445 2.09744 2.09140 2.09243 2.09267 2.92615 2.11932 2.08383 2.08856 2.08593 2.08939 2.92009 2.09619 2.09503 2.89676 2.08758 2.09114 2.08495 2.08902 2.82169 2.68194 2.68205 2.66407 2.06937 2.66663 2.06628 2.67518 2.06995 2.67483 2.07019 2.07099 2.02988 1.93995 1.99133 1.93753 1.90918 1.96182 1.91318 1.90740 1.87669 1.89360 1.96604 1.88425 1.89478 1.91436 1.92501 1.87682 1.95493 1.93065 1.89447 1.90369 1.91092 1.86703 1.91483 1.91074 1.92788 1.90819 1.93492 1.86655 1.92260 1.90014 1.90958 1.91491 1.93560 1.88022 1.98095 1.94363 1.89111 1.90159 1.87493 1.86691 1.90920 1.97905 1.92109 1.86888 1.88840 1.89458 1.96213 1.87844 1.93048 1.92028 1.91665 1.85232 1.94436 1.90220 1.91189 1.92395 1.90712 1.87292 1.93909 1.80909 1.89334 1.94935 1.94374 1.92415 2.14796 1.95531 2.17989 2.05772 2.13259 2.09287 2.09552 2.06915 2.11852 2.09118 2.07972 2.11228 2.09439 2.09363 2.09516 2.09769 2.09163 2.09387 2.09472 2.09453 2.09394 1.50814 -2.67903 -0.63400 0.03123 -3.11803 -1.00864 -3.13074 1.04506 3.06750 0.94540 -1.16198 1.04796 -1.07987 -3.12326 -2.99885 1.15651 -0.88688 -2.82744 1.30214 -0.74651 1.24744 -0.90616 -2.95482 0.97563 -1.14074 3.11277 3.13023 1.01386 -1.01581 -1.10083 3.06599 1.03631 2.91117 -1.28746 0.83851 0.78806 2.87261 -1.28460 -1.25340 0.83115 2.95712 -0.94446 1.14958 -3.08266 1.15467 -3.03447 -0.98352 -3.06451 -0.97048 1.08048 -1.00163 1.09883 -3.13372 1.14156 -3.04117 -0.99053 -3.10406 -1.00360 1.04703 0.93176 -1.15977 3.04841 -1.16383 3.02782 0.95281 3.06577 0.97424 -1.10077 1.01138 3.12876 -1.13813 -3.09536 -0.97799 1.03831 -1.07878 1.03859 3.05489 -3.11481 -0.98809 1.05625 1.07510 -3.08136 -1.03702 -0.95757 1.16915 -3.06969 3.06114 1.05052 -1.10927 0.94708 -1.06355 3.05985 -1.10714 -3.11776 1.00564 -3.12106 0.02345 0.01271 -3.12597 -3.13977 0.00152 -0.00102 3.14027 3.13949 -0.00198 0.00087 -3.14060 0.00056 -3.14133 -3.14072 0.00058 -0.00025 3.14149 3.14121 -0.00023 0.00006 3.14150 -3.14124 0.00020 -0.00021 3.14154 3.14123 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.007855 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937100e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 13 14 14 4 6 9 5 10 21 7 22 23 8 24 25 8 26 27 28 29 11 30 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 45 1.4944 1.3973 1.2578 1.5005 1.4885 1.4875 1.5511 1.5442 1.1252 1.5427 1.1084 1.1075 1.5394 1.1239 1.1043 1.5422 1.1099 1.1067 1.1073 1.1074 1.5484 1.1215 1.1027 1.1052 1.1038 1.1057 1.5452 1.1093 1.1086 1.5329 1.1047 1.1066 1.1033 1.1055 1.4932 1.4192 1.4193 1.4098 1.0951 1.4111 1.0934 1.4156 1.0954 1.4155 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 4 4 6 3 3 3 5 5 10 4 4 4 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 11 11 30 4 4 4 32 32 33 9 9 9 12 12 35 11 11 11 13 13 37 1 1 1 12 12 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 9 9 5 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 116.3094 111.1455 114.1038 111.0081 109.382 112.4123 109.6173 109.2831 107.5244 108.4971 112.649 107.958 108.561 109.6854 110.2921 107.5364 112.0098 110.6112 108.5461 109.0721 109.4939 106.9739 109.7145 109.4784 110.4533 109.3358 110.8608 106.9455 110.1555 108.8674 109.4063 109.7189 110.9032 107.7324 113.4942 111.3736 108.3512 108.9512 107.4179 106.9716 109.3821 113.3939 110.0695 107.081 108.203 108.5489 112.4219 107.6214 110.5984 110.0301 109.8185 106.1365 111.4082 109.0017 109.5379 110.2199 109.2759 107.3054 111.1229 103.6534 108.4845 111.6822 111.3624 110.2346 123.0644 112.0394 124.8944 117.895 122.1929 119.9119 120.0655 118.5551 121.3794 119.816 119.1571 121.0269 119.9993 119.9543 120.0464 120.1894 119.838 119.9726 120.0179 120.0089 119.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 14 13 13 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 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 20 20 20 12 39 40 2 15 5 10 21 5 10 21 8 24 25 8 24 25 11 30 31 11 30 31 7 22 23 7 22 23 7 22 23 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 86.3481 -153.5571 -36.3964 1.841 -178.6162 -57.8043 -179.3898 59.8582 175.744 54.1585 -66.5935 60.0587 -61.8505 -178.9259 -171.8012 66.2896 -50.7859 -161.9349 74.671 -42.7207 71.5418 -51.8523 -169.2439 55.9035 -65.3575 178.3502 179.3583 58.0973 -58.195 -63.0642 175.6748 59.3825 166.8348 -73.7292 48.0782 45.193 164.629 -73.5636 -71.771 47.6651 169.4724 -54.1058 65.8819 -176.6103 66.1661 -173.8463 -56.3384 -175.5738 -55.5862 61.9217 -57.3891 62.9594 -179.5475 65.397 -174.2545 -56.7614 -177.8552 -57.5066 59.9865 53.3738 -66.4603 174.6431 -66.7008 173.4652 54.5685 175.6362 55.8021 -63.0946 57.9887 179.3093 -65.1658 -177.301 -55.9803 59.5446 -61.7583 59.5623 175.0873 -178.543 -56.6967 60.4345 61.5235 -176.6301 -59.4989 -54.9527 66.8936 -175.9752 175.3892 60.1805 -63.5419 54.2515 -60.9572 175.3203 -63.4353 -178.644 57.6335 -178.7256 1.4378 0.8072 -179.0294 -179.9054 0.081 -0.0649 179.9215 179.882 -0.1096 0.0486 -179.943 0.0402 -179.979 -179.9458 0.035 -0.0078 179.9951 179.9837 -0.0134 0.0007 179.988 -179.9801 0.0073 -0.0169 179.9957 179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301925 0.000000 5.175319 6.165015 0.000000 6.496016 7.329274 1.481109 0.000000 7.103352 8.242665 2.481327 1.542141 0.000000 5.480236 6.830691 1.473723 2.437716 2.889632 0.000000 7.335589 8.775515 2.932515 2.540259 1.523138 2.511359 0.000000 6.159934 7.783619 2.485022 2.920174 2.495762 1.526947 1.520547 0.000000 4.930784 5.469754 1.465905 2.450888 3.806292 2.395117 4.304704 3.768860 0.000000 6.744067 7.177813 2.510949 1.535368 2.491821 3.817901 3.866573 4.331294 2.963992 0.000000 3.768180 4.425109 2.457362 3.796516 4.935256 2.842911 5.175924 4.224134 1.527640 4.348548 0.000000 2.409961 3.347497 2.947262 4.294564 5.179784 3.483823 5.527913 4.510046 2.520886 4.630649 1.527760 0.000000 1.421346 2.718771 4.336701 5.749949 6.540642 4.542469 6.694229 5.477221 3.878536 6.152940 2.524030 1.523089 0.000000 1.361825 1.221122 5.991698 7.207594 7.923278 6.527285 8.349380 7.288046 5.565534 7.190140 4.488889 3.159330 2.361292 0.000000 2.343817 2.384300 7.041777 8.174422 8.704860 7.579778 9.151261 8.129552 6.807598 8.082000 5.833956 4.398413 3.662987 1.484811 0.000000 3.562066 2.886693 7.761462 8.745958 9.296589 8.488751 9.921889 9.042830 7.489492 8.418333 6.683657 5.268482 4.772416 2.468382 1.379896 0.000000 2.712413 3.548937 7.552029 8.736230 9.089031 7.873210 9.352191 8.238016 7.496921 8.821555 6.455215 5.014409 4.110234 2.467145 1.379936 2.415905 0.000000 4.688707 4.260361 8.887554 9.816297 10.224228 9.586176 10.840799 9.992526 8.741775 9.463862 7.974841 6.514386 6.001647 3.747222 2.389715 1.394840 2.789677 0.000000 4.080859 4.734240 8.705346 9.807722 10.035967 9.045715 10.322038 9.270622 8.748225 9.824352 7.784464 6.310755 5.489865 3.746459 2.389771 2.789660 1.394915 2.415893 0.000000 4.895610 5.019073 9.314558 10.305852 10.568018 9.837623 11.026077 10.096408 9.308010 10.118820 8.459445 6.962204 6.300928 4.244242 2.759432 2.415966 2.416016 1.394844 1.394839 0.000000 7.257292 8.012695 2.118271 1.098922 2.155680 2.694489 2.797719 3.303188 2.714875 2.144856 4.133175 4.946630 6.357207 7.981865 9.045851 9.647198 9.626735 10.769652 10.751417 11.280463 0.000000 6.675177 7.870534 2.779878 2.176560 1.098339 3.331078 2.150679 2.798268 4.133478 2.705058 5.094125 5.007565 6.324607 7.452761 8.080625 8.614780 8.423314 9.448600 9.274454 9.755901 3.067361 0.000000 8.132639 9.162270 3.429735 2.177046 1.096867 3.872675 2.146062 3.440781 4.616583 2.721082 5.876307 6.178798 7.580365 8.890671 9.646746 10.154944 10.069980 11.054096 10.976187 11.439893 2.469317 1.761948 0.000000 6.321127 7.528244 2.128433 2.733834 3.319474 1.097917 2.810622 2.160538 2.661534 4.163460 3.236163 4.228086 5.238082 7.339070 8.482515 9.395461 8.813968 10.543122 10.028489 10.830811 2.527318 4.022014 4.116252 0.000000 4.754328 6.268407 2.144002 3.404997 3.864540 1.092420 3.406991 2.082287 2.674846 4.646112 2.483167 3.006590 3.769584 5.898858 6.971128 7.996845 7.172073 9.099294 8.383778 9.271850 3.718514 4.121079 4.896091 1.767587 0.000000 8.076666 9.432627 3.375749 2.840035 2.154832 2.813712 1.096759 2.153745 4.553004 4.219920 5.512546 6.122157 7.290005 9.093615 9.995619 10.786670 10.234799 11.765362 11.261649 11.985878 2.654039 3.054424 2.437835 2.669543 3.766792 0.000000 7.914905 9.484725 3.908786 3.487792 2.160162 3.461844 1.095408 2.158042 5.328976 4.647910 6.125347 6.317447 7.411821 8.955702 9.625557 10.387406 9.715774 11.202151 10.582448 11.293112 3.806605 2.441420 2.501146 3.818133 4.222026 1.763780 0.000000 5.581848 7.348096 2.777067 3.355734 2.800560 2.160146 2.153193 1.097555 4.089177 4.543568 4.352194 4.253869 5.129568 6.719922 7.408891 8.315998 7.427955 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-1415.3708 -1086.6465 347.8535 89.0131 57.2952 8.4625 40.1243 -4.0420 -2003.3589 -1882.5318 -414.4678 11.0494 -31.8292 25.6545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334996 0.000000 5.340605 6.237027 0.000000 6.533983 7.203208 1.500503 0.000000 7.087064 8.044522 2.490403 1.551075 0.000000 5.881813 7.152549 1.488548 2.465512 2.901293 0.000000 7.516002 8.804618 2.959250 2.574623 1.542707 2.526763 0.000000 6.472860 7.991448 2.510624 2.965962 2.522623 1.539443 1.542239 0.000000 5.065444 5.567238 1.487488 2.507423 3.850398 2.452748 4.379262 3.826490 0.000000 6.565554 6.778031 2.530436 1.544243 2.524383 3.850501 3.918100 4.386293 2.980618 0.000000 3.867227 4.523880 2.539023 3.869882 4.998231 3.107935 5.356151 4.426232 1.548420 4.275676 0.000000 2.496775 3.357302 3.048360 4.292280 5.157425 3.803479 5.670189 4.751031 2.571040 4.437010 1.545151 0.000000 1.494351 2.760888 4.459681 5.784678 6.561037 4.934095 6.915404 5.804977 3.928645 5.963607 2.542911 1.532907 0.000000 1.397255 1.257835 6.129059 7.162350 7.795998 6.903124 8.437613 7.547196 5.718428 6.897380 4.627166 3.239310 2.456883 0.000000 2.397476 2.441482 7.190608 8.123825 8.551503 7.945590 9.205341 8.372103 6.980022 7.801624 5.982157 4.506401 3.779047 1.493230 0.000000 3.699937 2.885424 8.234641 9.045344 9.520088 9.123739 10.313393 9.588505 7.939487 8.517995 7.019984 5.585264 4.947981 2.495369 1.419214 0.000000 2.775460 3.714762 7.447147 8.398353 8.594208 8.018953 9.090536 8.210165 7.479885 8.248819 6.502063 5.004271 4.268497 2.549953 1.419270 2.457107 0.000000 4.848157 4.294448 9.355188 10.100802 10.427799 10.215853 11.214026 10.533821 9.187586 9.554415 8.313048 6.833324 6.205411 3.798197 2.450793 1.409779 2.833262 0.000000 4.186511 4.888885 8.671722 9.527123 9.591765 9.244915 10.103300 9.299551 8.794587 9.315775 7.881787 6.368295 5.679598 3.833509 2.448922 2.828626 1.411125 2.452019 0.000000 5.043561 5.122962 9.552355 10.321546 10.462035 10.271931 11.119462 10.405024 9.570933 9.921284 8.692602 7.169338 6.512837 4.321092 2.828596 2.446876 2.450223 1.415638 1.415454 0.000000 7.413405 8.014744 2.156656 1.125165 2.173209 2.721466 2.822103 3.346742 2.828859 2.180177 4.319628 5.050322 6.514982 8.061431 9.106763 10.024292 9.425382 11.125238 10.590165 11.386113 0.000000 6.497709 7.511499 2.754368 2.166680 1.108394 3.322264 2.181852 2.812141 4.113260 2.717590 5.031736 4.852456 6.189244 7.158661 7.769833 8.720607 7.735870 9.544414 8.655704 9.516110 3.082084 0.000000 8.054967 8.860521 3.441522 2.173909 1.107461 3.898783 2.188937 3.490258 4.666468 2.727470 5.936857 6.116482 7.560558 8.669529 9.382044 10.265292 9.453479 11.133065 10.390858 11.192548 2.476763 1.787381 0.000000 6.825145 7.957350 2.157953 2.749360 3.318217 1.123893 2.808588 2.182593 2.775632 4.185981 3.627848 4.625795 5.746473 7.818131 8.937446 10.088546 9.076697 11.225124 10.327566 11.335134 2.522135 4.015123 4.124488 0.000000 5.280820 6.713780 2.116790 3.413756 3.905706 1.104257 3.484565 2.173437 2.611016 4.643050 2.675802 3.390869 4.253169 6.413098 7.496370 8.739536 7.544533 9.855333 8.815518 9.890894 3.719128 4.145992 4.947717 1.790849 0.000000 8.327691 9.530278 3.396092 2.867141 2.180306 2.818245 1.109902 2.178051 4.639659 4.265327 5.750258 6.313272 7.581921 9.253711 10.115365 11.217035 10.067536 12.173570 11.125821 12.133230 2.658219 3.095495 2.494186 2.638984 3.820540 0.000000 8.075091 9.481271 3.952602 3.531626 2.190452 3.496230 1.106740 2.195220 5.411963 4.711464 6.301356 6.454081 7.628793 9.008389 9.635066 10.747069 9.380930 11.541611 10.284333 11.330153 3.835888 2.503541 2.548077 3.831063 4.338106 1.781236 0.000000 5.790058 7.456582 2.777850 3.380479 2.814553 2.167571 2.181029 1.107265 4.094018 4.575072 4.438115 4.400141 5.341946 6.877553 7.566163 8.803354 7.288427 9.670001 8.317509 9.453896 4.039862 2.651068 3.835139 3.093523 2.478782 3.092890 2.506012 0.000000 7.102240 8.768968 3.457716 3.961986 3.494512 2.174650 2.196259 1.107403 4.619464 5.436747 5.081298 5.510592 6.397545 8.275073 9.095169 10.370497 8.844521 11.301616 9.923155 11.100527 4.151687 3.839719 4.348833 2.485345 2.503300 2.494623 2.570445 1.788659 0.000000 5.992391 6.431986 2.164815 2.916435 4.311957 2.670790 4.656132 4.159227 1.121526 3.538546 2.187095 3.528762 4.726401 6.665730 7.986272 8.937351 8.509169 10.217902 9.846769 10.629638 2.790717 4.808071 5.027803 2.521921 2.852299 4.653801 5.748197 4.668127 4.785773 0.000000 5.212658 5.288570 2.112207 2.618228 4.062500 3.390133 4.920410 4.617787 1.102706 2.468648 2.153086 2.795577 4.212468 5.605951 6.844085 7.643214 7.491545 8.894767 8.765290 9.399877 2.999534 4.245903 4.716120 3.701430 3.664964 5.204793 5.920115 4.809609 5.515325 1.787671 0.000000 7.522550 7.697645 3.463177 2.176934 2.636517 4.629764 4.117080 4.919097 4.047684 1.105229 5.375844 5.494839 7.012814 7.801839 8.600348 9.247519 9.004964 10.200845 9.981931 10.542741 2.583288 2.870680 2.375430 4.881036 5.528052 4.391439 4.751073 5.136438 5.944070 4.500393 3.538650 0.000000 6.747496 6.658827 2.947728 2.226363 3.500543 4.296994 4.771605 5.117515 2.845545 1.103817 4.161744 4.517982 6.012536 6.973123 7.997312 8.632254 8.609495 9.751227 9.731262 10.257292 2.486372 3.791428 3.673216 4.472301 4.989503 4.965504 5.656459 5.389809 6.116372 3.222369 2.063391 1.776685 0.000000 5.772574 5.965191 2.703067 2.186093 2.880119 4.108750 4.284583 4.559188 3.147480 1.105661 4.122832 3.898838 5.370820 6.016878 6.818742 7.504156 7.257708 8.496599 8.280095 8.851093 3.097958 2.629340 3.244719 4.691147 4.742087 4.861844 4.970754 4.479824 5.657809 3.975331 2.580343 1.790947 1.793706 0.000000 4.208367 4.388950 3.464054 4.644888 5.917572 4.064896 6.340514 5.465122 2.160571 4.856337 1.109286 2.189099 2.806761 4.757119 6.210308 7.120939 6.914847 8.480753 8.309201 9.007035 4.958837 6.001912 6.784062 4.395160 3.627769 6.641197 7.325353 5.537373 6.080159 2.458378 2.449670 5.951731 4.500686 4.749558 0.000000 4.122252 5.177260 2.856045 4.309420 5.270848 2.856313 5.306836 4.146508 2.198759 5.022358 1.108633 2.185891 2.751024 5.115579 6.426858 7.581801 6.777596 8.839074 8.161558 9.095485 4.665787 5.362122 6.277356 3.327863 2.089365 5.653937 6.219279 4.203001 4.585489 2.527557 3.083167 6.091075 5.011369 4.941089 1.772897 0.000000 2.710657 4.024333 2.669188 3.877198 4.448389 3.329865 4.895819 3.975634 2.779435 4.181556 2.172430 1.104719 2.177335 3.617903 4.627220 5.797553 4.847026 6.912623 6.138915 7.060049 4.765587 4.015972 5.452254 4.319972 3.018413 5.663885 5.572127 3.461387 4.775107 3.812649 3.120942 5.162913 4.531033 3.580389 3.093680 2.554490 0.000000 2.769391 2.871455 3.398226 4.354534 5.303540 4.468087 6.086192 5.399621 2.818246 4.105029 2.180756 1.106595 2.166637 3.022452 4.269484 5.134292 4.992606 6.408908 6.296169 6.909273 5.151896 4.942984 6.140292 5.242926 4.261599 6.733809 6.868983 5.056139 6.273945 3.819816 2.590185 5.122390 4.075926 3.442415 2.517595 3.097506 1.781080 0.000000 2.056388 3.749297 4.648654 6.082768 6.752290 4.781543 6.858745 5.579000 4.250081 6.514454 2.815383 2.194719 1.103307 3.280126 4.427006 5.698743 4.640285 6.867722 6.020464 7.005307 6.752388 6.433398 7.811583 5.572678 3.920083 7.497963 7.534776 5.122024 5.997836 4.925036 4.775372 7.565114 6.634231 6.010045 3.187148 2.566447 2.546988 3.098448 0.000000 2.121957 2.427894 5.103709 6.390558 7.336330 5.648966 7.756545 6.680712 4.279459 6.445836 2.838588 2.192368 1.105486 2.574086 4.017880 4.981720 4.768099 6.321073 6.154603 6.819905 7.028102 7.036816 8.295267 6.333795 4.966160 8.342217 8.540289 6.318446 7.267105 4.942163 4.437242 7.515195 6.312135 5.903028 2.651141 3.142155 3.103605 2.508745 1.811928 0.000000 4.036801 2.539558 8.296154 9.067901 9.694175 9.284203 10.575442 9.892926 7.834347 8.425265 6.944015 5.618008 5.048775 2.665406 2.167742 1.095068 3.439452 2.189606 3.923432 3.448715 9.989370 8.967563 10.403940 10.180801 8.926586 11.417879 11.094427 9.197291 10.715970 8.779961 7.430409 9.164493 8.404317 7.454029 6.893594 7.604040 6.001931 5.024953 5.915730 4.876982 0.000000 2.410532 4.020789 6.870451 7.904618 8.034203 7.277942 8.376083 7.400477 7.002995 7.947844 6.001546 4.563797 3.814484 2.764839 2.173025 3.442151 1.093418 3.926569 2.185734 3.447432 8.912232 7.208572 8.953422 8.345377 6.747955 9.349231 8.645729 6.460416 7.955894 8.006281 7.163552 8.736248 8.372152 7.019007 6.525079 6.133189 4.276682 4.777685 3.976150 4.496713 4.331021 0.000000 5.824566 4.955163 10.209464 10.886757 11.248922 11.143145 12.113529 11.494077 9.986940 10.227083 9.154315 7.706010 7.118059 4.669286 3.443464 2.174721 3.928632 1.095371 3.444700 2.180985 11.899537 10.367739 11.900762 12.132096 10.816214 13.062221 12.449769 10.650534 12.295429 11.004696 9.608869 10.828496 10.368927 9.168174 9.250341 9.741509 7.841546 7.185770 7.835267 7.136754 2.526952 5.021936 0.000000 4.830258 5.852012 9.077240 9.928063 9.842077 9.522202 10.235017 9.418538 9.339311 9.829666 8.451671 6.964702 6.292421 4.721016 3.441700 3.924128 2.174792 3.444351 1.095505 2.180136 11.000430 8.877679 10.644626 10.625234 9.086923 11.284497 10.312007 8.384243 9.964877 10.388278 9.396437 10.461160 10.336496 8.810617 8.970989 8.630443 6.602333 7.007708 6.483485 6.874819 5.018927 2.519819 4.349383 0.000000 6.112651 6.197336 10.529231 11.248908 11.305918 11.235042 11.958588 11.284752 10.607349 10.829930 9.760651 8.230700 7.590545 5.416948 3.924518 3.439493 3.442028 2.181038 2.180488 1.095923 12.330397 10.322174 12.000064 12.313059 10.874460 12.996208 12.100910 10.301257 11.966717 11.677043 10.428030 11.395472 11.202604 9.745844 10.095335 10.152503 8.072030 7.966946 8.049266 7.910551 4.357373 4.353883 2.512202 2.510269 0.000000 0.5910205 0.1147099 0.1095169 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 12053 LenP2D= 37287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.385981256715 -866.541004493944 -0.155023237229 -866.682796448753 -0.141791954808 -865.568358390791 1.114438057962 -866.709221473345 -1.140863082554 -866.828010019608 -0.118788546263 -866.829981072593 -0.001971052985 -866.830450432037 -0.000469359444 -866.830551836070 -0.000101404034 -866.830556241812 -0.000004405742 -866.830783890404 -0.000227648592 -866.830783914450 -0.000000024046 -866.830784113519 -0.000000199069 -866.830784224034 -0.000000110515 -866.830784253659 -0.000000029625 -866.830784254685 -0.000000001026 -866.830784254797 -0.000000000112 -866.830784254816 -0.000000000019 -866.830784255 18 8.637343338179e+02 -5.044063311799e+03 1.800801338953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 4160749568 MDV= 3668328929 LenX= 3668328929 LenY= 3668265988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71998868e-01 4.76549522e-01 -4.39341664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 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 1 1 1 0.009472559 0.015881248 -0.014972806 -0.011391006 -0.044510537 0.027491003 0.002321965 0.004426405 0.000106281 0.006012906 0.016755350 0.008506219 -0.002341372 -0.000550494 -0.001518671 0.002952967 0.017719469 -0.006973514 -0.001789756 0.004846170 -0.001180483 -0.003881404 0.002189436 -0.001011817 0.009322041 0.000184208 -0.005407845 0.000950380 -0.005500460 0.000606218 0.009080951 -0.010928080 0.010391658 0.001827408 0.002505816 -0.005106824 -0.029082405 -0.017484552 -0.007875496 0.026911156 0.033939627 -0.004697024 -0.028887279 -0.019731219 -0.006607240 0.011612499 0.000941895 0.022147610 0.009129837 0.015858940 -0.021956077 0.005340202 0.000856730 0.011637412 0.003886394 0.005884080 -0.010438082 0.009814684 0.008985638 0.000626517 -0.013658334 -0.008103914 -0.002027177 0.006644730 0.001086974 0.002097493 -0.004281381 -0.000139443 0.006433643 -0.011803583 -0.009387943 -0.002551523 0.007244269 -0.007669158 0.002010693 -0.007122336 -0.004004422 -0.001440886 -0.002883861 0.007146097 -0.001903862 0.006076320 0.002274107 0.001215667 -0.001211451 -0.001840638 -0.007778850 -0.011953189 -0.010046186 -0.000896474 0.000699271 0.002611015 0.005990590 -0.005204896 0.003338929 0.001421076 0.001738752 -0.005939099 0.003763130 0.005750670 0.002514714 -0.001212990 0.001753744 -0.007367831 0.002713954 -0.003508585 0.002626354 -0.006510703 -0.004936688 0.004501937 -0.000946314 0.001715353 -0.002407926 0.006014821 -0.000115029 0.003886743 -0.006409443 0.003982987 -0.005577277 0.004860941 -0.004069123 -0.005471053 0.002113973 -0.006096992 -0.003017376 -0.001581456 0.002907363 0.001030803 0.005626446 0.002033683 0.003236592 -0.005237447 0.005035576 0.004448331 0.000467661 0.044510537 0.009828552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.853198903705 -866.853491540190 -0.000292636485 -866.853491139883 0.000000400307 -866.853758327545 -0.000267187662 -866.853757375887 0.000000951658 -866.853758875632 -0.000001499745 -866.853758926886 -0.000000051255 -866.853759024616 -0.000000097729 -866.853759025898 -0.000000001283 -866.853759026173 -0.000000000275 -866.853759026214 -0.000000000040 -866.853759026 11 8.623484982074e+02 -4.993011359891e+03 1.776223820753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 4160749568 MDV= 3668328929 LenX= 3668328929 LenY= 3668265988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797873 -18.751642 -13.980909 -10.022207 -9.946454 -9.925090 -9.921263 -9.917409 -9.914305 -9.913880 -9.913738 -9.913189 -9.912784 -9.910244 -9.894647 -9.886873 -9.886827 -9.886325 -9.884023 -9.878987 -0.998061 -0.920729 -0.833275 -0.785088 -0.728163 -0.710112 -0.695147 -0.691940 -0.681944 -0.651379 -0.617081 -0.596568 -0.569341 -0.555356 -0.546156 -0.530628 -0.511885 -0.500282 -0.483103 -0.475484 -0.440524 -0.434053 -0.417753 -0.413418 -0.405717 -0.403610 -0.393190 -0.390500 -0.388836 -0.383145 -0.381264 -0.379521 -0.363745 -0.362276 -0.344825 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0.532736 0.543572 0.546131 0.565109 0.585625 0.589207 0.604992 0.615143 0.622571 0.641634 0.659465 0.691358 0.705936 0.713824 0.743421 0.765278 0.796978 0.814894 0.844675 0.845090 0.866264 0.872168 0.885676 0.905637 0.910250 0.931607 0.938411 0.942177 0.947204 0.953679 0.960276 0.974681 0.984943 0.997922 1.024306 1.042302 1.051005 1.053646 1.062372 1.071076 1.074906 1.088151 1.107601 1.121367 1.124403 1.134855 1.157972 1.167485 1.171073 1.183291 1.198258 1.205031 1.221907 1.233869 1.261142 1.271171 1.291708 1.320127 1.327606 1.356769 1.413759 1.453636 1.476607 1.481925 1.597639 1.703001 1.777613 22.275648 22.475093 22.480809 22.509584 22.548750 22.576823 22.584956 22.592005 22.614404 22.651283 22.658273 22.660114 22.674728 22.680746 22.684040 22.689367 22.767572 31.567146 41.528593 41.565140 29.115638 29.117126 22.049252 15.956363 15.958772 15.953706 15.960217 15.956259 15.954527 15.955828 15.955727 15.954878 15.958087 15.958004 15.957772 15.958284 15.957099 15.957520 15.957162 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57.389255 57.390539 57.395159 57.380656 57.384864 57.374597 57.380824 80.072407 105.848415 105.840139 8.623484982074D+02 PT3776.200S 2017-05-13T13:16:29.000+02:00 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 O O N 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 H H H -0.229167 -0.223965 -0.088548 0.043756 -0.429601 -0.375719 -0.430876 -0.414929 -0.376076 -0.777729 -0.480715 -0.365628 -0.334578 0.155459 0.262704 -0.378001 -0.349832 -0.227629 -0.229886 -0.233173 0.178250 0.208789 0.192536 0.186456 0.213737 0.195971 0.217054 0.210429 0.192473 0.195523 0.221011 0.218725 0.220324 0.232293 0.217670 0.217478 0.248726 0.227652 0.222872 0.224496 0.268268 0.265672 0.236724 0.234928 0.236078 0.00000 -9.92509 -9.92126 -9.91741 -9.91430 -9.91388 -9.91374 -9.91319 -9.91278 -9.91024 -9.89465 -9.88687 -9.88683 -9.88632 -9.88402 -9.87899 -0.99806 -0.92073 -0.83328 -0.78509 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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 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13239 0.85929 0.94813 0.90487 1.06433 1.19415 1.15830 0.27375 0.40736 0.33749 1.13252 0.85917 0.97381 0.85996 1.21723 1.06494 1.09494 0.42713 0.29851 0.33168 1.15943 0.83083 0.82848 0.79352 1.11472 0.98729 0.89637 0.29433 0.16095 0.05270 1.17441 0.81412 0.73247 0.53469 0.86301 0.87129 0.83512 0.10203 0.04746 -0.00880 1.17430 0.81418 0.72424 0.62497 0.91426 0.86421 0.87857 0.18120 0.12163 0.11337 1.17434 0.81418 0.73107 0.62908 0.90661 0.90195 0.81980 0.18997 0.11498 0.08384 1.17430 0.81425 0.72315 0.62240 0.88824 0.90841 0.85970 0.15311 0.20296 0.06981 1.17429 0.81423 0.72415 0.62068 0.90610 0.86170 0.89286 0.16067 0.08153 0.15382 1.17434 0.81415 0.72915 0.64802 0.89429 0.80761 0.92484 0.14072 0.06400 0.14714 1.17424 0.81427 0.72448 0.70925 0.91630 0.91900 0.87538 0.22920 0.23447 0.16755 1.17430 0.81419 0.72241 0.63765 0.85544 0.89359 0.90555 0.07528 0.16935 0.18459 1.17426 0.81425 0.72671 0.60283 0.85085 0.91195 0.90967 0.04109 0.15099 0.16775 1.17445 0.81410 0.74753 0.63240 0.76547 0.85106 0.95659 0.04157 0.14053 0.18322 1.17461 0.81386 0.80522 0.23190 0.82828 0.84354 0.77754 0.10184 0.11550 0.11400 1.17435 0.81390 0.75411 0.47159 0.86204 0.86039 0.88687 0.02043 -0.00061 -0.06017 1.17441 0.81402 0.75581 0.55742 0.85678 0.87469 0.87114 0.08903 0.17765 0.17127 1.17441 0.81400 0.75539 0.56462 0.88196 0.84614 0.87455 0.15147 0.09066 0.18614 1.17441 0.81416 0.75580 0.52137 0.87738 0.85382 0.87506 0.14334 0.05508 0.15044 1.17441 0.81415 0.75566 0.51879 0.86202 0.87067 0.87293 0.04237 0.16981 0.13752 1.17445 0.81416 0.75957 0.52462 0.87469 0.86246 0.85553 0.15636 0.14430 0.05751 0.51247 0.31830 0.51147 0.28595 0.51472 0.29825 0.51026 0.31792 0.51983 0.27245 0.51331 0.29665 0.51540 0.27102 0.51225 0.28411 0.51394 0.29557 0.51228 0.30243 0.51854 0.26595 0.51032 0.27354 0.51351 0.27156 0.50753 0.26221 0.51256 0.27860 0.51570 0.28929 0.50888 0.25130 0.51189 0.26657 0.51587 0.26795 0.51006 0.26460 0.51050 0.21978 0.51197 0.21721 0.51543 0.25232 0.51551 0.25444 0.51552 0.25323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.280058 -0.259887 -0.118615 0.034195 -0.410923 -0.365829 -0.416321 -0.390008 -0.344253 -0.764148 -0.432350 -0.350349 -0.306910 0.193687 0.217101 -0.342212 -0.339335 -0.220854 -0.218328 -0.223648 0.169229 0.202573 0.187023 0.171829 0.207721 0.190040 0.213573 0.203632 0.190485 0.185288 0.215504 0.216138 0.214931 0.230261 0.208842 0.195011 0.239816 0.221542 0.216183 0.225336 0.269723 0.270821 0.232248 0.230052 0.231246 0.00000 -5.20929833e-01 4.88552214e-01 -4.22446380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3241 1.2418 -1.0738 2.1091 -106.4910 -119.8612 -118.7295 10.9212 1.0490 1.5065 8.5362 -4.8340 -3.7023 10.9212 1.0490 1.5065 125.6448 4.0476 -11.1294 24.6878 54.5187 26.3835 23.9374 0.9310 -18.8067 -3.0149 -10510.5150 -1575.4952 -1058.0804 256.4165 62.1789 21.9357 11.6165 -135.7539 12.1137 -2034.0098 -1961.5717 -439.6099 -5.6637 -104.7794 -4.0319 0 -866.853759 9.37E-9 2.945E-5 6.3464864,-3.5939252,-2.7525612,8.1196821,0.7799299,1.1200457 C01 [X(C17H25N1O2)] -0.5209298 0.4885522 -0.4224464 @ 0.000013387 0.000144811 -0.000011132 0.000006946 0.000044616 -0.000038001 0.000000371 -0.000002454 -0.000037468 -0.000066721 0.000009718 -0.000023137 -0.000006029 -0.000006441 0.000008971 -0.000022396 -0.000011759 0.000039009 0.000014765 0.000041266 0.000013565 0.000003887 -0.000017451 -0.000009796 0.000008033 -0.000006047 0.000010850 0.000013152 -0.000007037 0.000000619 -0.000060650 -0.000030641 -0.000030609 0.000083515 0.000087101 0.000008405 -0.000088255 -0.000151655 -0.000035649 0.000034913 -0.000090770 0.000082297 -0.000000316 -0.000017846 -0.000001306 0.000006709 -0.000002929 0.000004724 -0.000013683 -0.000013551 0.000012651 -0.000015697 -0.000015683 0.000013207 -0.000005565 -0.000002029 -0.000010401 0.000004642 0.000003094 0.000011979 0.000026229 0.000008277 0.000003439 0.000000079 0.000001744 0.000006464 0.000006997 0.000001130 0.000001681 0.000020402 0.000017249 -0.000015256 0.000007672 0.000010975 -0.000015616 -0.000007231 -0.000005339 0.000000609 -0.000003472 -0.000006247 0.000003746 0.000003738 0.000011766 -0.000000111 0.000006623 0.000024303 0.000004262 0.000003769 0.000029365 -0.000002299 -0.000014916 -0.000013510 0.000002318 0.000013449 -0.000008203 0.000007285 -0.000010989 -0.000014028 0.000000846 -0.000005475 -0.000000887 0.000007580 0.000006302 0.000016319 -0.000017013 0.000019143 -0.000016252 -0.000016809 -0.000030154 -0.000012633 0.000010831 0.000013525 -0.000015156 -0.000011811 0.000006644 0.000008530 -0.000008361 0.000010458 0.000020476 0.000000092 -0.000002555 -0.000008852 -0.000000539 0.000006742 0.000007987 -0.000006589 0.000003461 -0.000007482 0.000003893 0.000005704 0.000004492 0.000019105 0.000002849 -0.000008337 0.000013476 250.18739999999985 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000047000 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18309.inp" -scrdir="/scratch/" chk=000047000-Freq.chk nprocshared=8 mem=31GB #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 000047000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000061 0.089216 0.025827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.5852775502 250 580 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334996 0.000000 5.340604 6.237026 0.000000 6.533983 7.203208 1.500503 0.000000 7.087063 8.044522 2.490402 1.551076 0.000000 5.881813 7.152549 1.488548 2.465512 2.901293 0.000000 7.516001 8.804618 2.959250 2.574624 1.542706 2.526763 0.000000 6.472860 7.991448 2.510624 2.965963 2.522623 1.539443 1.542239 0.000000 5.065443 5.567238 1.487488 2.507424 3.850398 2.452747 4.379262 3.826490 0.000000 6.565554 6.778031 2.530435 1.544243 2.524383 3.850500 3.918100 4.386293 2.980618 0.000000 3.867226 4.523879 2.539023 3.869882 4.998231 3.107935 5.356151 4.426233 1.548420 4.275676 0.000000 2.496775 3.357301 3.048360 4.292280 5.157425 3.803479 5.670189 4.751031 2.571040 4.437009 1.545151 0.000000 1.494351 2.760887 4.459680 5.784678 6.561037 4.934094 6.915403 5.804977 3.928645 5.963606 2.542911 1.532906 0.000000 1.397255 1.257835 6.129058 7.162350 7.795997 6.903124 8.437613 7.547197 5.718428 6.897379 4.627166 3.239310 2.456883 0.000000 2.397477 2.441483 7.190607 8.123825 8.551503 7.945590 9.205341 8.372103 6.980023 7.801624 5.982157 4.506401 3.779047 1.493230 0.000000 3.699938 2.885425 8.234641 9.045344 9.520088 9.123739 10.313393 9.588506 7.939487 8.517996 7.019984 5.585265 4.947982 2.495369 1.419215 0.000000 2.775460 3.714762 7.447146 8.398353 8.594208 8.018952 9.090535 8.210166 7.479885 8.248818 6.502063 5.004270 4.268497 2.549953 1.419270 2.457108 0.000000 4.848157 4.294449 9.355187 10.100802 10.427798 10.215853 11.214026 10.533821 9.187586 9.554415 8.313047 6.833323 6.205411 3.798197 2.450792 1.409778 2.833261 0.000000 4.186512 4.888886 8.671722 9.527124 9.591765 9.244915 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9.670001 8.317510 9.453896 4.039862 2.651068 3.835140 3.093522 2.478782 3.092889 2.506012 0.000000 7.102240 8.768968 3.457717 3.961986 3.494511 2.174651 2.196258 1.107402 4.619463 5.436746 5.081298 5.510592 6.397545 8.275073 9.095170 10.370498 8.844521 11.301616 9.923156 11.100527 4.151687 3.839719 4.348833 2.485345 2.503301 2.494623 2.570444 1.788659 0.000000 5.992391 6.431985 2.164815 2.916435 4.311957 2.670789 4.656131 4.159227 1.121526 3.538546 2.187095 3.528762 4.726401 6.665730 7.986273 8.937351 8.509169 10.217902 9.846769 10.629638 2.790717 4.808070 5.027803 2.521921 2.852298 4.653801 5.748197 4.668127 4.785772 0.000000 5.212658 5.288570 2.112207 2.618228 4.062499 3.390132 4.920410 4.617787 1.102706 2.468647 2.153086 2.795577 4.212468 5.605951 6.844085 7.643214 7.491544 8.894766 8.765291 9.399877 2.999535 4.245903 4.716120 3.701430 3.664963 5.204793 5.920115 4.809609 5.515324 1.787671 0.000000 7.522550 7.697645 3.463177 2.176934 2.636517 4.629764 4.117080 4.919097 4.047685 1.105230 5.375845 5.494840 7.012814 7.801840 8.600348 9.247520 9.004964 10.200845 9.981932 10.542741 2.583288 2.870680 2.375429 4.881036 5.528052 4.391439 4.751073 5.136438 5.944070 4.500394 3.538651 0.000000 6.747495 6.658826 2.947727 2.226362 3.500543 4.296994 4.771605 5.117515 2.845546 1.103816 4.161745 4.517982 6.012536 6.973123 7.997312 8.632255 8.609494 9.751226 9.731262 10.257292 2.486372 3.791428 3.673215 4.472301 4.989503 4.965505 5.656459 5.389810 6.116372 3.222369 2.063391 1.776685 0.000000 5.772574 5.965190 2.703066 2.186093 2.880120 4.108750 4.284583 4.559188 3.147480 1.105662 4.122832 3.898838 5.370819 6.016878 6.818742 7.504156 7.257707 8.496598 8.280095 8.851093 3.097958 2.629341 3.244719 4.691146 4.742087 4.861845 4.970754 4.479825 5.657809 3.975331 2.580343 1.790948 1.793705 0.000000 4.208367 4.388949 3.464055 4.644888 5.917572 4.064896 6.340514 5.465123 2.160572 4.856337 1.109287 2.189099 2.806761 4.757119 6.210308 7.120940 6.914846 8.480753 8.309201 9.007035 4.958838 6.001912 6.784062 4.395161 3.627769 6.641198 7.325354 5.537374 6.080159 2.458379 2.449670 5.951732 4.500686 4.749558 0.000000 4.122251 5.177259 2.856045 4.309420 5.270848 2.856313 5.306835 4.146508 2.198759 5.022357 1.108632 2.185890 2.751024 5.115579 6.426857 7.581801 6.777595 8.839073 8.161558 9.095485 4.665787 5.362121 6.277357 3.327864 2.089365 5.653937 6.219279 4.203001 4.585489 2.527557 3.083167 6.091076 5.011369 4.941089 1.772898 0.000000 2.710657 4.024333 2.669187 3.877198 4.448389 3.329865 4.895818 3.975634 2.779435 4.181555 2.172430 1.104719 2.177335 3.617903 4.627221 5.797553 4.847026 6.912623 6.138915 7.060049 4.765587 4.015972 5.452254 4.319972 3.018413 5.663886 5.572127 3.461387 4.775107 3.812649 3.120941 5.162913 4.531033 3.580389 3.093680 2.554489 0.000000 2.769391 2.871454 3.398226 4.354534 5.303540 4.468087 6.086192 5.399622 2.818246 4.105029 2.180757 1.106595 2.166637 3.022452 4.269484 5.134292 4.992606 6.408907 6.296170 6.909273 5.151897 4.942984 6.140292 5.242926 4.261599 6.733810 6.868983 5.056140 6.273946 3.819817 2.590184 5.122391 4.075926 3.442415 2.517595 3.097506 1.781080 0.000000 2.056387 3.749296 4.648654 6.082769 6.752289 4.781543 6.858745 5.579000 4.250081 6.514454 2.815383 2.194719 1.103307 3.280126 4.427005 5.698743 4.640285 6.867721 6.020464 7.005306 6.752389 6.433398 7.811584 5.572678 3.920084 7.497964 7.534777 5.122025 5.997837 4.925036 4.775372 7.565114 6.634231 6.010045 3.187148 2.566447 2.546988 3.098448 0.000000 2.121957 2.427893 5.103709 6.390558 7.336330 5.648965 7.756545 6.680713 4.279459 6.445836 2.838588 2.192368 1.105486 2.574086 4.017879 4.981720 4.768099 6.321072 6.154603 6.819904 7.028102 7.036815 8.295267 6.333795 4.966160 8.342217 8.540288 6.318446 7.267105 4.942163 4.437242 7.515195 6.312135 5.903028 2.651141 3.142155 3.103605 2.508744 1.811928 0.000000 4.036802 2.539558 8.296153 9.067901 9.694175 9.284202 10.575441 9.892926 7.834347 8.425265 6.944015 5.618008 5.048775 2.665406 2.167742 1.095068 3.439453 2.189606 3.923432 3.448716 9.989370 8.967563 10.403940 10.180801 8.926586 11.417879 11.094428 9.197292 10.715971 8.779961 7.430409 9.164494 8.404316 7.454029 6.893594 7.604040 6.001932 5.024953 5.915729 4.876982 0.000000 2.410532 4.020790 6.870450 7.904618 8.034202 7.277942 8.376082 7.400477 7.002995 7.947844 6.001546 4.563797 3.814484 2.764839 2.173025 3.442152 1.093418 3.926569 2.185734 3.447432 8.912232 7.208572 8.953422 8.345377 6.747955 9.349231 8.645729 6.460416 7.955894 8.006281 7.163552 8.736248 8.372152 7.019007 6.525079 6.133189 4.276683 4.777685 3.976150 4.496712 4.331022 0.000000 5.824566 4.955165 10.209464 10.886758 11.248922 11.143145 12.113529 11.494078 9.986941 10.227084 9.154316 7.706011 7.118060 4.669286 3.443465 2.174721 3.928632 1.095372 3.444700 2.180985 11.899538 10.367739 11.900762 12.132096 10.816214 13.062222 12.449769 10.650535 12.295429 11.004697 9.608869 10.828497 10.368927 9.168174 9.250341 9.741509 7.841546 7.185770 7.835267 7.136754 2.526953 5.021937 0.000000 4.830259 5.852012 9.077240 9.928063 9.842077 9.522203 10.235017 9.418539 9.339311 9.829667 8.451671 6.964703 6.292421 4.721015 3.441699 3.924128 2.174792 3.444350 1.095504 2.180135 11.000430 8.877679 10.644627 10.625234 9.086923 11.284498 10.312007 8.384244 9.964878 10.388278 9.396437 10.461160 10.336496 8.810618 8.970989 8.630443 6.602333 7.007708 6.483485 6.874819 5.018927 2.519819 4.349383 0.000000 6.112652 6.197336 10.529231 11.248908 11.305918 11.235042 11.958587 11.284753 10.607349 10.829930 9.760651 8.230700 7.590545 5.416948 3.924518 3.439493 3.442028 2.181038 2.180488 1.095923 12.330397 10.322174 12.000064 12.313058 10.874460 12.996208 12.100910 10.301257 11.966717 11.677044 10.428029 11.395472 11.202604 9.745844 10.095335 10.152502 8.072031 7.966946 8.049266 7.910550 4.357373 4.353883 2.512201 2.510269 0.000000 C17H25NO2 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 0 250.18739999999985 AuxInfo=1/0/N:10,20,18,19,7,8,11,12,5,16,17,6,9,13,4,15,14,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,10.3,11.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5910204 0.1147099 0.1095169 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= 14535 NPrTT= 72885 LenC2= 12053 LenP2D= 37287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.437677422024 -866.576649094169 -0.138971672144 -866.655714055772 -0.079064961604 -865.903313868874 0.752400186898 -866.782255958279 -0.878942089405 -866.833769817060 -0.051513858780 -866.852601934740 -0.018832117680 -866.853267881924 -0.000665947184 -866.853364907355 -0.000097025431 -866.853384251043 -0.000019343688 -866.853775135234 -0.000390884190 -866.853775660533 -0.000000525299 -866.853775507578 0.000000152954 -866.853776048419 -0.000000540840 -866.853776101154 -0.000000052735 -866.853776102203 -0.000000001049 -866.853776102367 -0.000000000164 -866.853776102412 -0.000000000045 -866.853776102 18 8.623483376670e+02 -4.993011265834e+03 1.776223874514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327560. IVT= 210060 IEndB= 210060 NGot= 4160749568 MDV= 3668328509 LenX= 3668328509 LenY= 3668265568 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130656. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.76D+02 8.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.92D+01 2.59D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.89D-01 7.03D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 9.08D-05 8.55D-04. 68 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.42D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.51D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 7.64D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 613 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.054 22.646 185.646 20.941 -14.337 171.234 339.724 53.815 334.698 48.930 -55.602 311.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2647.900S 2017-05-13T13:22:21.000+02:00 -18.79787 -18.75164 -13.98093 -10.02220 -9.94645 -9.92508 -9.92127 -9.91741 -9.91430 -9.91388 -9.91374 -9.91319 -9.91279 -9.91025 -9.89465 -9.88687 -9.88683 -9.88633 -9.88402 -9.87899 -0.99806 -0.92073 -0.83328 -0.78509 -0.72816 -0.71011 -0.69514 -0.69194 -0.68194 -0.65138 -0.61708 -0.59657 -0.56934 -0.55535 -0.54616 -0.53063 -0.51189 -0.50028 -0.48311 -0.47549 -0.44053 -0.43406 -0.41775 -0.41342 -0.40572 -0.40361 -0.39319 -0.39050 -0.38883 -0.38314 -0.38126 -0.37952 -0.36374 -0.36227 -0.34482 -0.33393 -0.32674 -0.32489 -0.32021 -0.31881 -0.31699 -0.31363 -0.30564 -0.29859 -0.28931 -0.28727 -0.28053 -0.27615 -0.26308 -0.25952 -0.24688 -0.23364 -0.23297 -0.22276 -0.15881 -0.08203 -0.04347 0.00687 0.05330 0.07965 0.08592 0.09426 0.10037 0.10232 0.10606 0.10787 0.11078 0.11565 0.12602 0.12746 0.13003 0.13251 0.13665 0.13769 0.13946 0.15760 0.15845 0.15999 0.16242 0.16889 0.16977 0.17417 0.17932 0.18512 0.18861 0.19602 0.19883 0.20462 0.20494 0.20688 0.21073 0.21305 0.22073 0.22332 0.23174 0.23663 0.24270 0.25118 0.25322 0.25749 0.26299 0.26566 0.27424 0.27952 0.28542 0.28775 0.29891 0.30508 0.31365 0.31797 0.32153 0.32906 0.33546 0.34550 0.34772 0.35145 0.35340 0.35940 0.36574 0.36857 0.37679 0.37905 0.38084 0.38689 0.38795 0.39450 0.40014 0.40635 0.41261 0.42313 0.43111 0.43592 0.43890 0.44892 0.45971 0.46474 0.46775 0.47543 0.48504 0.48727 0.49377 0.50144 0.50992 0.53274 0.54356 0.54613 0.56511 0.58562 0.58920 0.60500 0.61514 0.62257 0.64162 0.65942 0.69138 0.70594 0.71383 0.74343 0.76528 0.79698 0.81490 0.84467 0.84506 0.86626 0.87215 0.88568 0.90564 0.91024 0.93160 0.93843 0.94218 0.94720 0.95368 0.96027 0.97468 0.98495 0.99792 1.02431 1.04231 1.05099 1.05368 1.06237 1.07108 1.07490 1.08815 1.10760 1.12139 1.12440 1.13486 1.15797 1.16748 1.17107 1.18329 1.19826 1.20504 1.22193 1.23389 1.26114 1.27118 1.29171 1.32012 1.32761 1.35677 1.41377 1.45365 1.47660 1.48193 1.59763 1.70301 1.77763 22.27565 22.47509 22.48081 22.50958 22.54875 22.57682 22.58496 22.59200 22.61440 22.65128 22.65827 22.66012 22.67473 22.68074 22.68404 22.68936 22.76757 31.56712 41.52860 41.56514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.280095 -0.259918 -0.118718 0.034216 -0.410947 -0.365810 -0.416169 -0.390138 -0.344274 -0.764149 -0.432247 -0.350403 -0.306859 0.193789 0.217229 -0.342212 -0.339511 -0.220878 -0.218307 -0.223686 0.169231 0.202589 0.187021 0.171854 0.207728 0.190020 0.213545 0.203674 0.190493 0.185296 0.215530 0.216133 0.214929 0.230260 0.208815 0.194976 0.239823 0.221529 0.216182 0.225313 0.269716 0.270856 0.232262 0.230043 0.231273 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 O O N C C C C C C C C C C C C C C C C C -0.280095 -0.259918 -0.118718 0.203446 -0.021338 0.013772 -0.012604 0.004029 0.056552 -0.102827 -0.028456 0.110948 0.134636 0.193789 0.217229 -0.072496 -0.068655 0.011384 0.011736 0.007587 0.00000 -5.32324558e-01 5.17501420e-01 -3.70464980e-01 2.28054284e+02 2.26460431e+01 1.85645636e+02 2.09414675e+01 -1.43372503e+01 1.71233747e+02 -5.4158 -0.0005 -0.0004 0.0006 4.5661 14.3566 17.6295 20.3805 26.9176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4822 19.8923 26.5122 40.2563 49.4157 61.9806 87.0590 116.5975 150.1346 157.1723 169.8712 193.2926 217.1593 246.7019 259.9843 310.8295 313.8159 323.7539 329.9120 376.1832 404.6157 411.2093 421.2606 441.0039 447.1496 471.2239 503.6330 533.8468 544.0013 615.4144 659.4402 679.8252 696.4521 701.5155 752.4115 775.7594 795.3560 813.3220 822.0742 845.2429 864.4397 869.4295 889.5377 894.1102 912.7469 934.0699 954.0414 984.3141 990.3003 994.1659 995.9014 999.1347 1007.7465 1020.8580 1050.0512 1053.0016 1062.3935 1078.7444 1083.2643 1087.6415 1094.6481 1121.1341 1126.1216 1140.8675 1158.6794 1173.3358 1178.1733 1182.9529 1213.9162 1219.4353 1244.3845 1247.1044 1263.8647 1270.4228 1279.5976 1283.0698 1296.7547 1302.8825 1313.6077 1327.0890 1339.2927 1346.7966 1350.5705 1353.1443 1368.3430 1371.1806 1381.0414 1384.9188 1390.2308 1438.6341 1448.3891 1452.1505 1457.9660 1462.9054 1463.7021 1470.6617 1475.1701 1478.8303 1479.1773 1487.4673 1490.5978 1584.4934 1611.8849 1619.6632 2800.7515 2818.2867 2842.1280 2966.0639 2973.5814 2976.9840 2982.5227 2983.4966 3001.3940 3015.2073 3017.7251 3029.3928 3039.2880 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