Gaussian 09 GINC-KIMIK2033 CBGUSER 000266013 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.23169999999976 0 1 AuxInfo=1/0/N:23,27,19,20,25,26,13,14,17,18,15,16,21,22,9,10,12,24,8,11,5,6,7,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:42OO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s3s4;s5s6;s8;s5;s1s2s5;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s19s20;s7s21s22;s17;s18;s25s26;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26605.inp" -scrdir="/scratch/" chk=000266013.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 26 26 27 6 11 11 7 7 8 10 11 8 12 24 9 28 13 14 15 16 17 18 19 29 20 30 21 31 22 32 25 33 26 34 23 35 23 36 24 37 24 38 39 27 40 27 41 42 1.4356 1.402 1.1988 1.2207 1.2218 1.502 1.4198 1.4248 1.5234 1.4576 1.4698 1.5147 1.1261 1.4035 1.4007 1.4139 1.4134 1.407 1.4027 1.3966 1.0888 1.3986 1.0912 1.3876 1.0973 1.3899 1.0883 1.3961 1.0891 1.3969 1.0916 1.3999 1.0895 1.3976 1.0901 1.4076 1.0976 1.4053 1.0972 1.0898 1.3994 1.0902 1.3984 1.0905 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 10 1 1 8 3 3 4 5 5 5 6 6 9 8 8 13 5 5 15 1 1 2 6 6 17 9 9 19 9 9 20 10 10 21 10 10 22 12 12 25 12 12 26 13 13 23 14 14 23 15 15 24 16 16 24 19 19 20 7 7 21 17 17 27 18 18 27 25 25 26 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 10 11 11 8 12 12 4 24 24 6 9 28 9 28 28 13 14 14 15 16 16 2 5 5 17 18 18 19 29 29 20 30 30 21 31 31 22 32 32 25 33 33 26 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 21 22 22 27 40 40 27 41 41 26 42 42 111.6846 124.0398 109.9786 125.8931 106.5238 109.069 114.1036 124.6336 117.7707 117.5957 103.1359 113.1054 109.0114 107.8986 111.8644 111.5596 118.7178 121.1478 120.1279 119.778 119.9791 120.2342 121.1421 107.8663 130.9916 116.6784 122.2085 120.8875 119.7645 120.7101 119.5246 119.8 120.1513 120.0439 119.8027 120.7568 119.4402 119.6435 121.3514 118.9965 119.0291 120.7038 120.2412 119.2151 120.253 120.5262 120.158 119.9136 119.9283 120.1453 119.7591 120.0952 119.7887 120.6786 119.5327 119.905 120.6277 119.4673 119.9979 119.9574 120.0444 119.7478 119.6282 120.6238 120.4828 119.6151 119.9015 120.3791 119.5941 120.0267 120.0031 119.9769 120.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 12 12 12 1 1 8 8 3 3 4 4 5 5 6 6 28 28 8 8 14 14 8 8 13 13 5 5 16 16 5 5 15 15 6 6 18 18 6 6 17 17 9 9 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 41 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 6 6 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 24 24 24 24 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 8 12 2 5 6 9 28 6 9 28 15 16 15 16 1 2 1 2 5 9 28 5 9 28 17 18 17 18 21 22 21 22 13 14 13 14 13 14 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 25 33 25 33 26 34 26 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 27 40 27 40 27 41 27 41 20 39 20 39 19 39 19 39 7 22 7 22 7 21 7 21 26 42 26 42 25 42 25 42 6.703 -116.8881 178.5518 -1.4733 -175.0101 68.715 -56.0051 8.2377 -108.0372 127.2427 -179.0657 2.0006 -2.8342 178.2321 -4.5501 175.4213 178.7721 -1.2565 -8.7821 111.1407 -125.7878 111.6195 -128.4578 -5.3862 -177.2945 -2.7102 63.7372 -121.6784 0.0948 -179.7247 -179.847 0.3334 -127.6503 53.274 118.9315 -60.1441 -4.3257 176.5986 -179.9329 -0.2466 -0.8475 178.8388 179.9553 0.7548 0.8925 -178.308 -178.5319 1.6769 0.399 -179.3922 178.5301 -2.5434 -0.3987 178.5279 175.1069 -3.0472 0.4462 -177.7079 -174.8675 4.26 -0.507 178.6205 0.2401 -179.8667 -179.45 0.4433 -0.3304 179.9018 178.8709 -0.8969 -0.0257 179.9701 179.7684 -0.2359 0.0256 179.9462 -178.9264 0.9942 0.0572 -179.6835 178.22 -1.5207 0.0646 179.9464 -179.0605 0.8214 0.3203 -179.8901 -179.5729 0.2167 -0.2753 179.9353 179.4917 -0.2977 179.8328 -0.3495 -0.1631 179.6547 -179.8325 0.3496 0.246 -179.5719 -0.4938 179.8811 179.2462 -0.379 0.432 -179.943 -179.4493 0.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96753 LenC2= 15484 LenP2D= 48393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.20D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00448 0.00756 0.00820 0.00913 0.01019 0.01246 0.01483 0.01643 0.01779 0.01924 0.01991 0.02026 0.02035 0.02042 0.02074 0.02084 0.02089 0.02093 0.02099 0.02103 0.02105 0.02106 0.02107 0.02111 0.02111 0.02114 0.02117 0.02121 0.02123 0.02139 0.02147 0.02161 0.02276 0.03588 0.04262 0.05301 0.06088 0.06915 0.09960 0.12591 0.15657 0.15940 0.15984 0.15995 0.15999 0.15999 0.16000 0.16002 0.16003 0.16004 0.16008 0.16021 0.16031 0.16065 0.17891 0.19549 0.21923 0.21958 0.21991 0.22001 0.22006 0.22200 0.22831 0.23166 0.23542 0.24191 0.24552 0.24834 0.24982 0.25003 0.25004 0.25882 0.26511 0.28327 0.29863 0.30368 0.31408 0.31810 0.33861 0.33968 0.33998 0.34459 0.34678 0.34755 0.34791 0.34801 0.34825 0.34843 0.34881 0.34926 0.34948 0.35013 0.35038 0.37353 0.38890 0.40375 0.40652 0.41231 0.41622 0.41692 0.41768 0.41953 0.43443 0.44031 0.44192 0.45296 0.45441 0.45674 0.45789 0.45819 0.45866 0.45906 0.46196 0.47465 0.49318 0.58694 0.78725 0.94821 1.04575 RFO step: Lambda=-1.60326946D-07. 1 2 0.00121969 0.00000073 0.00000040 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.82477 2.71502 2.34650 2.44289 2.44466 2.82055 2.68369 2.64943 2.85243 2.74164 2.79080 2.88155 2.08830 2.67537 2.67404 2.69296 2.69232 2.68470 2.67646 2.66793 2.07522 2.66715 2.07016 2.65246 2.06209 2.65194 2.06454 2.66440 2.07083 2.66892 2.06405 2.67165 2.06965 2.67274 2.06948 2.66884 2.06551 2.66669 2.06532 2.06990 2.67288 2.07017 2.66994 2.07005 2.06873 1.88385 2.14818 1.93660 2.19728 1.81813 1.93126 2.04909 2.16340 2.06030 2.05948 1.78473 1.99106 1.91724 1.96735 1.87335 1.92282 2.06849 2.12814 2.08620 2.11346 2.08346 2.08618 2.12271 1.87515 2.28444 2.05417 2.12983 2.09574 2.10228 2.09301 2.08788 2.09556 2.10156 2.08606 2.09406 2.09328 2.09583 2.10196 2.10925 2.07165 2.08976 2.10372 2.08887 2.08392 2.09306 2.10618 2.09200 2.09489 2.09630 2.09910 2.09035 2.09374 2.08724 2.11235 2.08360 2.08015 2.11833 2.08469 2.09120 2.09595 2.09603 2.08562 2.08083 2.11672 2.10443 2.08166 2.09698 2.11084 2.07742 2.09493 2.08115 2.10019 2.10178 0.42736 -1.79005 2.96896 -0.21313 -2.83791 1.31586 -0.85276 0.35204 -1.77737 2.33720 3.07671 -0.05065 -0.12063 3.03519 -0.09407 3.00190 3.09754 -0.08967 -0.45548 1.69005 -2.47279 1.68654 -2.45111 -0.33077 3.05753 -0.17324 0.97451 -2.25625 0.00242 -3.13374 -3.13826 0.00877 -2.56611 0.60418 1.69154 -1.42135 -0.40048 2.76981 -3.10624 0.02990 0.00736 -3.13968 3.10444 -0.03785 -0.00817 3.13273 -3.11625 0.03249 0.01109 -3.12335 3.11527 -0.05413 -0.01232 3.10146 3.08989 -0.00752 0.03565 -3.06176 -3.07981 0.05466 -0.02946 3.10500 -0.00226 -3.14104 -3.13841 0.00599 0.00391 -3.13979 -3.13699 0.00249 -0.00161 3.13827 3.13282 -0.01049 0.00397 3.13876 -3.11040 0.02438 -0.01702 3.14088 3.08077 -0.04452 0.00470 -3.13579 -3.12971 0.01298 -0.00206 -3.13955 3.13672 -0.00077 0.00124 3.13872 -3.13825 -0.00076 3.14022 -0.00692 0.00031 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0.00035 -0.00063 -0.00011 -0.00045 -0.00032 -0.00004 0.00010 -0.00053 -0.00067 -0.00045 -0.00068 -0.00081 -0.00060 -0.00007 -0.00036 0.00008 -0.00022 0.00020 0.00009 0.00007 -0.00004 -0.00211 -0.00213 -0.00192 -0.00193 -0.00218 -0.00219 0.00009 0.00012 0.00010 0.00014 -0.00008 -0.00004 -0.00009 -0.00004 0.00029 0.00022 -0.00024 -0.00031 -0.00031 -0.00022 0.00021 0.00029 -0.00023 -0.00025 0.00006 0.00004 0.00015 0.00023 -0.00015 -0.00007 -0.00005 0.00004 -0.00009 0.00000 0.00004 -0.00004 -0.00001 -0.00009 0.00010 0.00009 0.00017 0.00015 -0.00005 -0.00001 -0.00013 -0.00009 0.00005 0.00003 0.00008 0.00006 0.00012 0.00011 0.00004 0.00003 0.00000 0.00016 -0.00010 0.00006 0.00001 -0.00015 0.00009 -0.00007 -0.00005 0.00006 -0.00003 0.00008 0.00002 -0.00009 -0.00002 -0.00013 -0.00008 0.00001 -0.00006 0.00003 0.00000 -0.00009 0.00000 -0.00009 0.00045 -0.00050 -0.00006 -0.00018 -0.00016 0.00014 -0.00017 0.00027 -0.00013 0.00024 -0.00020 0.00006 -0.00004 0.00003 -0.00003 0.00007 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00006 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00007 0.00002 0.00006 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00011 -0.00017 0.00023 -0.00011 -0.00025 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00010 0.00005 0.00015 0.00002 -0.00011 0.00012 -0.00001 0.00015 -0.00007 -0.00008 0.00003 0.00011 -0.00013 0.00014 -0.00013 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00007 -0.00007 0.00002 0.00015 -0.00017 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00011 -0.00008 -0.00004 0.00015 -0.00004 -0.00011 -0.00002 0.00002 0.00000 0.00012 0.00009 -0.00021 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00002 0.00015 0.00042 0.00004 0.00016 -0.00072 -0.00072 -0.00060 0.00048 0.00048 0.00060 0.00173 0.00225 0.00034 0.00086 -0.00037 -0.00024 0.00088 0.00102 -0.00033 -0.00042 -0.00027 -0.00077 -0.00086 -0.00071 -0.00025 -0.00071 0.00013 -0.00032 0.00010 -0.00001 -0.00006 -0.00016 -0.00069 -0.00072 -0.00065 -0.00068 -0.00088 -0.00091 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00019 0.00006 -0.00033 -0.00046 -0.00017 -0.00003 0.00034 0.00048 -0.00047 -0.00056 -0.00001 -0.00011 0.00038 0.00055 -0.00008 0.00009 0.00000 0.00008 0.00002 0.00010 0.00005 -0.00001 0.00003 -0.00003 0.00010 0.00010 0.00023 0.00022 -0.00010 -0.00003 -0.00025 -0.00017 0.00007 0.00002 0.00017 0.00012 0.00013 0.00009 -0.00004 -0.00008 -0.00001 0.00011 -0.00009 0.00002 -0.00001 -0.00013 0.00004 -0.00007 0.00002 0.00013 0.00003 0.00014 -0.00002 -0.00013 -0.00009 -0.00020 -0.00003 0.00003 0.00002 0.00008 -0.00007 -0.00013 -0.00003 -0.00010 2.82522 2.71452 2.34644 2.44272 2.44449 2.82069 2.68352 2.64970 2.85230 2.74188 2.79061 2.88161 2.08826 2.67540 2.67401 2.69303 2.69234 2.68466 2.67645 2.66795 2.07521 2.66717 2.07017 2.65241 2.06207 2.65188 2.06454 2.66443 2.07084 2.66891 2.06406 2.67168 2.06965 2.67274 2.06948 2.66891 2.06554 2.66675 2.06535 2.06990 2.67287 2.07017 2.66997 2.07005 2.06873 1.88386 2.14807 1.93643 2.19750 1.81801 1.93100 2.04905 2.16344 2.06028 2.05947 1.78471 1.99097 1.91714 1.96740 1.87350 1.92284 2.06838 2.12826 2.08620 2.11361 2.08339 2.08609 2.12274 1.87526 2.28431 2.05430 2.12970 2.09569 2.10229 2.09304 2.08784 2.09557 2.10159 2.08602 2.09408 2.09326 2.09581 2.10196 2.10932 2.07157 2.08978 2.10387 2.08870 2.08397 2.09304 2.10615 2.09199 2.09487 2.09631 2.09911 2.09031 2.09376 2.08735 2.11228 2.08356 2.08030 2.11829 2.08458 2.09118 2.09596 2.09603 2.08575 2.08092 2.11651 2.10444 2.08163 2.09700 2.11083 2.07739 2.09496 2.08112 2.10019 2.10180 0.42751 -1.78963 2.96901 -0.21297 -2.83863 1.31514 -0.85336 0.35252 -1.77689 2.33780 3.07845 -0.04840 -0.12030 3.03604 -0.09445 3.00166 3.09842 -0.08865 -0.45581 1.68963 -2.47306 1.68577 -2.45197 -0.33148 3.05728 -0.17394 0.97464 -2.25658 0.00251 -3.13375 -3.13831 0.00861 -2.56680 0.60346 1.69090 -1.42203 -0.40136 2.76890 -3.10624 0.02989 0.00739 -3.13967 3.10442 -0.03785 -0.00822 3.13269 -3.11607 0.03256 0.01076 -3.12380 3.11510 -0.05416 -0.01198 3.10194 3.08942 -0.00808 0.03564 -3.06186 -3.07943 0.05520 -0.02954 3.10509 -0.00225 -3.14095 -3.13840 0.00609 0.00395 -3.13980 -3.13696 0.00247 -0.00151 3.13837 3.13304 -0.01026 0.00387 3.13872 -3.11065 0.02421 -0.01695 3.14090 3.08094 -0.04440 0.00482 -3.13571 -3.12976 0.01290 -0.00207 -3.13944 3.13662 -0.00074 0.00122 3.13859 -3.13820 -0.00083 3.14024 -0.00679 0.00033 3.13649 -3.14142 0.00560 0.00678 -3.12939 -0.00759 -3.13641 3.11761 -0.01121 0.01373 -3.14065 -3.12894 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.004779 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133374e-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 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 26 26 27 6 11 11 7 7 8 10 11 8 12 24 9 28 13 14 15 16 17 18 19 29 20 30 21 31 22 32 25 33 26 34 23 35 23 36 24 37 24 38 39 27 40 27 41 42 1.4948 1.4367 1.2417 1.2927 1.2937 1.4926 1.4201 1.402 1.5094 1.4508 1.4768 1.5249 1.1051 1.4157 1.415 1.4251 1.4247 1.4207 1.4163 1.4118 1.0982 1.4114 1.0955 1.4036 1.0912 1.4033 1.0925 1.4099 1.0958 1.4123 1.0922 1.4138 1.0952 1.4144 1.0951 1.4123 1.093 1.4112 1.0929 1.0953 1.4144 1.0955 1.4129 1.0954 1.0947 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 10 1 1 8 3 3 4 5 5 5 6 6 9 8 8 13 5 5 15 1 1 2 6 6 17 9 9 19 9 9 20 10 10 21 10 10 22 12 12 25 12 12 26 13 13 23 14 14 23 15 15 24 16 16 24 19 19 20 7 7 21 17 17 27 18 18 27 25 25 26 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 10 11 11 8 12 12 4 24 24 6 9 28 9 28 28 13 14 14 15 16 16 2 5 5 17 18 18 19 29 29 20 30 30 21 31 31 22 32 32 25 33 33 26 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 21 22 22 27 40 40 27 41 41 26 42 42 107.9366 123.0817 110.959 125.8946 104.171 110.6529 117.4039 123.9538 118.0465 117.9997 102.2573 114.0791 109.8497 112.721 107.3353 110.1695 118.5159 121.9332 119.5307 121.0924 119.3735 119.5291 121.6222 107.4383 130.8889 117.6951 122.0304 120.0769 120.4517 119.9209 119.6266 120.067 120.4103 119.5227 119.9806 119.936 120.0822 120.4332 120.8514 118.6967 119.7343 120.5343 119.6832 119.3999 119.9234 120.6754 119.8626 120.0282 120.109 120.2694 119.7681 119.9624 119.5898 121.0289 119.3812 119.1837 121.3714 119.4438 119.8169 120.0888 120.0938 119.4974 119.2226 121.2792 120.5749 119.2703 120.1481 120.9422 119.0273 120.0304 119.2412 120.3319 120.4229 -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 = 0.0001|-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 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 11 11 6 6 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 12 12 12 1 1 8 8 3 3 4 4 5 5 6 6 28 28 8 8 14 14 8 8 13 13 5 5 16 16 5 5 15 15 6 6 18 18 6 6 17 17 9 9 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 6 6 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 24 24 24 24 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 8 12 2 5 6 9 28 6 9 28 15 16 15 16 1 2 1 2 5 9 28 5 9 28 17 18 17 18 21 22 21 22 13 14 13 14 13 14 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 25 33 25 33 26 34 26 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 27 40 27 40 27 41 27 41 20 39 20 39 19 39 19 39 7 22 7 22 7 21 7 21 26 42 26 42 25 42 25 24.4859 -102.5621 170.1091 -12.2112 -162.6003 75.3934 -48.8593 20.1705 -101.8358 133.9115 176.2827 -2.9022 -6.9117 173.9034 -5.3899 171.9964 177.476 -5.1377 -26.0973 96.8328 -141.6806 96.6315 -140.4385 -18.9519 175.1834 -9.9257 55.8353 -129.2738 0.1384 -179.5502 -179.8088 0.5026 -147.0271 34.6172 96.9183 -81.4374 -22.946 158.6984 -177.9744 1.7133 0.4218 -179.8906 177.8716 -2.1685 -0.4678 179.4921 -178.5481 1.8618 0.6355 -178.9546 178.4918 -3.1015 -0.706 177.7008 177.0376 -0.4307 2.0426 -175.4257 -176.46 3.1316 -1.6879 177.9037 -0.1293 -179.9681 -179.8179 0.3433 0.224 -179.8968 -179.7363 0.1429 -0.0923 179.8097 179.4972 -0.6008 0.2277 179.8376 -178.213 1.3969 -0.9749 179.9593 176.5151 -2.5506 0.2691 -179.6677 -179.3194 0.7438 -0.1181 -179.8828 179.7206 -0.0441 0.0708 179.8355 -179.8082 -0.0435 179.9213 -0.3967 0.0176 179.6996 -179.9888 0.3284 0.3937 -179.2891 -0.433 -179.7048 178.6245 -0.6472 0.7906 -179.9384 -179.2733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23169999999976 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6.414568 0.000000 1.494802 3.549108 8.697989 8.486931 2.337258 0.000000 7.929335 6.706449 1.292724 1.293656 5.709669 7.913759 0.000000 2.370148 3.601490 7.513124 7.109836 1.492569 1.509439 6.627931 0.000000 3.261426 4.455790 7.945687 7.325653 2.531818 2.526182 6.982533 1.524853 0.000000 3.668305 3.056235 5.029284 5.028309 1.420148 3.693254 4.289936 2.560968 3.296952 0.000000 1.436727 1.241716 7.162494 7.500743 1.402019 2.370949 6.644026 2.385472 3.353286 2.513403 0.000000 2.422621 4.290139 9.200972 8.986662 3.231188 1.450811 8.434039 2.529649 3.752620 4.422976 3.242852 0.000000 4.466460 5.838719 8.652308 7.677206 3.760732 3.413577 7.562594 2.527992 1.415744 4.339771 4.695492 4.356986 0.000000 3.497386 4.303019 8.032052 7.615689 2.985483 3.322851 7.180805 2.571010 1.415041 3.656019 3.461784 4.729086 2.445714 0.000000 4.372891 2.933835 4.184643 4.809721 2.477466 4.765757 3.781956 3.863233 4.610016 1.425053 2.982650 5.404523 5.725382 4.712493 0.000000 4.714059 4.457906 4.803198 4.177379 2.455910 4.345077 3.775298 2.934359 3.323844 1.424713 3.779554 5.013145 3.952014 3.892380 2.462095 0.000000 3.742476 5.554248 9.609303 9.093125 4.064114 2.457454 8.721913 3.059008 4.095288 5.043145 4.440698 1.420680 4.247804 5.321443 6.166989 5.269303 0.000000 2.745557 4.292667 9.676064 9.739094 3.970801 2.508077 9.058929 3.696696 4.990353 5.125790 3.557865 1.416324 5.730355 5.786814 5.818532 5.943876 2.457870 0.000000 5.548944 6.851826 9.383022 8.284591 4.935057 4.638373 8.276894 3.835499 2.454289 5.412328 5.791972 5.661483 1.411810 2.828776 6.727921 4.930733 5.544440 7.014476 0.000000 4.799816 5.597892 8.813214 8.226782 4.369871 4.568638 7.928439 3.860471 2.448593 4.878507 4.842477 5.950024 2.820010 1.411396 5.887641 4.880846 6.402195 7.058260 2.446971 0.000000 5.765626 4.269404 2.781445 3.653722 3.753939 6.056717 2.495903 5.009231 5.619991 2.449488 4.384788 6.635119 6.577151 5.713618 1.403622 2.828778 7.248143 7.075189 7.484601 6.736491 0.000000 6.030296 5.432564 3.649832 2.774545 3.743068 5.733693 2.491432 4.336561 4.627444 2.454521 4.963562 6.321996 5.112149 5.061976 2.838113 1.403345 6.503150 7.179657 5.925245 5.880402 2.460778 0.000000 5.687397 6.751419 9.459456 8.546478 5.181624 5.112854 8.448383 4.357195 2.833284 5.639006 5.853331 6.347377 2.445334 2.450487 6.799248 5.332880 6.499754 7.597620 1.413776 1.414354 7.556901 6.273798 0.000000 6.458100 5.343254 2.376439 2.376639 4.232906 6.450734 1.476830 5.187665 5.617563 2.813108 5.192813 7.016662 6.311343 5.852565 2.433600 2.427341 7.382206 7.662453 7.130890 6.726680 1.412290 1.411151 7.320341 0.000000 4.868926 6.558928 10.400646 9.898158 5.259471 3.754772 9.550949 4.408655 5.494114 6.135243 5.552847 2.448109 5.560544 6.729717 7.142958 6.341385 1.409942 2.830126 6.825821 7.806090 8.153960 7.462986 7.851316 8.284839 0.000000 4.157164 5.542282 10.467863 10.495803 5.190661 3.786423 9.862999 4.870261 6.185495 6.206590 4.882949 2.442246 6.752661 7.101177 6.851235 6.911745 2.821862 1.412330 8.056536 8.348798 8.007000 8.059524 8.774936 8.538834 2.439098 0.000000 5.045263 6.562649 10.810398 10.572502 5.742268 4.282825 10.094365 5.168570 6.407243 6.654173 5.744911 2.834159 6.694380 7.516362 7.454428 7.092412 2.453030 2.458229 7.988538 8.687232 8.506550 8.191931 8.898879 8.827519 1.414426 1.412873 0.000000 3.236176 4.388219 7.437107 6.818556 2.137546 2.119824 6.466716 1.105083 2.169888 2.802529 3.208713 2.546373 2.629150 3.447450 4.150815 2.790076 2.588032 3.798261 4.031190 4.604206 5.126278 4.106219 4.839389 5.096795 3.833040 4.730028 4.754531 0.000000 4.803242 6.285224 8.839360 7.738767 4.067584 3.518550 7.703415 2.719522 2.182034 4.608358 5.082810 4.112160 1.098157 3.441839 6.032747 4.093503 3.663937 5.527289 2.175319 3.918162 6.840100 5.213924 3.438535 6.486471 4.852668 6.367150 6.099319 2.381065 0.000000 3.068574 3.443510 7.726601 7.627189 2.698901 3.371323 7.021658 2.798307 2.184435 3.396567 2.826837 4.798751 3.442720 1.095481 4.196693 3.991525 5.639769 5.642623 3.924206 2.171614 5.283504 5.125227 3.439079 5.669117 7.017581 7.020759 7.625284 3.816564 4.353049 0.000000 4.092832 2.199252 4.841183 5.777047 2.716719 4.803103 4.660737 4.206411 5.041676 2.184845 2.666472 5.419179 6.289601 5.009551 1.091213 3.451600 6.379669 5.600493 7.304995 6.234397 2.167107 3.929277 7.282668 3.424999 7.318423 6.659840 7.448779 4.653086 6.646747 4.299843 0.000000 4.733502 4.990290 5.761332 4.816773 2.698871 4.056295 4.642452 2.572959 2.719720 2.195400 4.095801 4.731285 3.034585 3.550014 3.458749 1.092508 4.771803 5.853896 4.030692 4.429468 3.920851 2.152980 4.634309 3.411753 5.893538 6.795960 6.821114 2.247036 3.078857 3.939940 4.364685 0.000000 4.135426 5.959229 9.541238 8.793385 4.131791 2.673526 8.550691 2.871692 3.582976 5.012191 4.760293 2.191141 3.420347 4.913520 6.282700 4.980843 1.095836 3.452613 4.665918 5.847282 7.287343 6.202221 5.748750 7.242202 2.172335 3.916429 3.441476 2.261315 2.692581 5.428790 6.644577 4.288714 0.000000 2.359729 3.642651 9.620173 9.907261 3.937770 2.745939 9.112321 3.966144 5.208248 5.124380 3.155721 2.177700 6.149834 5.760195 5.624849 6.150221 3.446655 1.092250 7.377248 7.053089 6.940431 7.373574 7.772460 7.703336 3.922267 2.182130 3.449077 4.316659 6.124308 5.420488 5.215657 6.200073 4.354804 0.000000 6.501761 7.889257 10.068560 8.773701 5.883170 5.464714 8.904917 4.704462 3.445513 6.302880 6.795696 6.331887 2.177209 3.923979 7.645442 5.667428 5.997023 7.718663 1.095211 3.440726 8.325738 6.559696 2.179846 7.843378 7.167837 8.648758 8.422202 4.713590 2.502766 5.019406 8.280861 4.682128 5.013764 8.181842 0.000000 5.340231 5.876688 9.110641 8.678729 5.029028 5.360624 8.325065 4.742163 3.439321 5.476666 5.316665 6.786911 3.915127 2.173965 6.297202 5.592346 7.360946 7.790702 3.439559 1.095120 7.103265 6.489827 2.178718 7.183570 8.767928 9.129313 9.573676 5.569981 5.013281 2.494932 6.546584 5.285280 6.871121 7.658782 4.346271 0.000000 6.485229 4.702810 2.440357 3.980182 4.651290 6.933896 2.696352 5.990972 6.627551 3.448340 5.063447 7.473980 7.635797 6.620096 2.178649 3.921518 8.161012 7.768251 8.521403 7.622846 1.093023 3.442084 8.517215 2.168862 9.008577 8.662641 9.244467 6.149822 7.921150 6.082385 2.514035 5.013423 8.275888 7.536232 9.381086 7.891643 0.000000 6.894703 6.477536 3.973971 2.430544 4.634926 6.431914 2.690604 4.981974 5.098995 3.453953 5.928436 6.980833 5.305244 5.605805 3.930721 2.181909 6.971055 7.936300 5.981348 6.248249 3.442592 1.092918 6.423093 2.168429 7.886969 8.750005 8.732792 4.609938 5.314085 5.835298 5.021858 2.497127 6.538108 8.228957 6.457967 6.894258 4.329980 0.000000 6.711065 7.734164 10.195543 9.209968 6.248864 6.171343 9.187322 5.452459 3.928624 6.647103 6.888718 7.397980 3.438743 3.442405 7.757259 6.281795 7.510709 8.644072 2.179738 2.180313 8.441578 7.112960 1.095342 8.148250 8.838792 9.812661 9.912213 5.912733 4.343539 4.341505 8.246286 5.587672 6.721449 8.808101 2.512325 2.510516 9.374916 7.172988 0.000000 5.850444 7.540367 10.875929 10.179966 6.047645 4.623415 9.960671 5.093321 6.038132 6.810594 6.493813 3.437480 5.864027 7.352959 7.876856 6.815175 2.167580 3.925500 7.053365 8.331023 8.789741 7.853679 8.204167 8.768900 1.095486 3.435143 2.181079 4.368795 5.006303 7.759403 8.156464 6.263356 2.488586 5.017559 7.235843 9.343036 9.677282 8.141317 9.141043 0.000000 4.773903 5.908595 10.982935 11.189100 5.938107 4.670149 10.481638 5.793200 7.130852 6.920517 5.449360 3.430562 7.781289 7.951794 7.395476 7.735989 3.917244 2.167030 9.077799 9.222398 8.539449 8.836386 9.731414 9.186519 3.434616 1.095425 2.178367 5.722528 7.439078 7.764962 7.074954 7.718649 5.011608 2.501195 9.701433 9.942257 9.090526 9.579087 10.768681 4.345216 0.000000 6.108737 7.541654 11.556551 11.314474 6.779757 5.377384 10.864431 6.233641 7.468178 7.622644 6.780711 3.928880 7.687768 8.601294 8.367871 8.019117 3.444798 3.449616 8.966679 9.759734 9.357897 9.047918 9.926273 9.657770 2.182416 2.181988 1.094725 5.755788 7.024905 8.718223 8.357167 7.755084 4.344164 4.353673 9.336276 10.657141 10.057332 9.548305 10.926219 2.517488 2.515438 0.000000 0.2313372 0.1229697 0.1001623 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= 285 285 286 286 286 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96753 LenC2= 15479 LenP2D= 48242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.46D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 288 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.98470732663 -1233.71767918058 0.267028146050 -1234.34546968929 -0.627790508715 -1234.36261377171 -0.017144082422 -1234.53541542354 -0.172801651827 -1234.55519235396 -0.019776930420 -1234.56372852005 -0.008536166089 -1234.56758355710 -0.003855037055 -1234.56799958472 -0.000416027613 -1234.56803825059 -0.000038665868 -1234.56805814033 -0.000019889740 -1234.56806259568 -0.000004455354 -1234.56806041837 0.000002177307 -1234.56806529286 -0.000004874485 -1234.56806647541 -0.000001182554 -1234.56806652181 -0.000000046395 -1234.56806652462 -0.000000002812 -1234.56806652479 -0.000000000175 -1234.56806652483 -0.000000000038 -1234.56806652483 0.000000000002 -1234.56806652 20 1.230087331848e+03 -7.526004394763e+03 2.737537120868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04024054e+00 1.13571170e+00 1.12542941e+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 8 8 8 8 7 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 -0.005504077 -0.005274392 -0.025384423 0.027070995 -0.033808636 -0.051780933 0.053978906 -0.053025692 -0.061202608 0.029526936 0.043949292 0.081220663 -0.015896383 0.000900987 -0.005437013 -0.003779980 -0.004071036 0.030338353 -0.066909863 0.007687179 -0.015539697 0.009945163 0.002188786 -0.000320450 0.003033350 -0.008052308 0.010715020 -0.015369210 -0.000480519 -0.004471160 -0.006533677 0.027686731 0.054065607 0.003363735 0.009042157 -0.005670921 -0.000283457 -0.001713015 0.001308382 -0.000280083 -0.003499184 -0.007368477 -0.005653890 -0.005169227 -0.010965071 -0.006350328 0.001737720 0.001001238 0.002793938 0.004566157 0.000946724 0.004517939 -0.002950584 -0.011091726 0.000431482 0.007861044 0.009010124 -0.000293085 0.000951320 -0.011205699 0.014821034 -0.004797282 -0.001825820 0.011415256 0.003176779 0.010190850 0.001918118 0.011081436 0.002532376 -0.012214271 0.001097600 -0.003647046 -0.001401833 0.003880053 0.009667562 -0.003500809 -0.008116227 -0.001247561 -0.008894557 -0.006776353 0.006224303 -0.004389773 0.004235372 -0.010963720 -0.000337085 -0.004105491 0.005093990 0.000000822 -0.001242971 -0.002813985 0.000323432 0.002406144 0.004221304 -0.001383060 0.000834033 0.000652056 0.001071233 0.004365402 0.000062446 -0.000141477 0.000424189 -0.000548475 0.000375152 0.002358128 0.003329494 0.000214746 0.001746948 -0.003008148 -0.001224919 0.001557443 0.002124937 -0.000092043 -0.001414337 -0.002217761 0.000638802 0.003743232 -0.000071774 -0.001028958 0.001684457 0.002986066 -0.000850773 -0.002891946 -0.001068849 -0.003127446 -0.001773391 0.002159822 0.081220663 0.017088223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.59238379298 -1234.59244874324 -0.000064950253 -1234.59244743747 0.000001305766 -1234.59241621114 0.000031226328 -1234.59241796283 -0.000001751690 -1234.59239911380 0.000018849038 -1234.59241937807 -0.000020264274 -1234.59242307858 -0.000003700507 -1234.59242309794 -0.000000019365 -1234.59242309813 -0.000000000192 -1234.59242309844 -0.000000000304 -1234.59242309844 0.000000000002 -1234.59242310 12 1.228795935907e+03 -7.491013492796e+03 2.720831158844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.857013 -18.799566 -18.799337 -18.791772 -14.210956 -14.099279 -14.096619 -10.082349 -10.027927 -10.001103 -9.979315 -9.969693 -9.948801 -9.947311 -9.947281 -9.946070 -9.939105 -9.937149 -9.933423 -9.933375 -9.932377 -9.931610 -9.928792 -9.926227 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3.029192 3.190609 3.090221 4.593958 4.342656 4.214202 4.902110 5.307329 5.358518 57.409311 57.408684 57.406950 57.395804 57.409178 57.409766 57.408105 57.407545 57.406380 57.407800 57.393410 57.401976 57.394614 57.390182 57.396546 57.397050 57.399924 57.383570 57.381646 57.383179 80.066906 80.069547 80.068011 105.851877 105.845787 105.840213 105.838418 1.228795935907D+03 PT11992.100S Sun Mar 4 13:38:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.215167 -0.184008 -0.188102 -0.192128 -0.329194 -0.112015 0.033638 -0.417039 0.639612 0.451290 0.247379 0.386406 -0.465700 -0.348252 -0.330147 -0.300893 -0.388767 -0.365779 -0.235187 -0.235590 -0.386999 -0.401333 -0.234966 0.364214 -0.211811 -0.208740 -0.248250 0.294309 0.244158 0.250035 0.305340 0.263437 0.252659 0.275208 0.236323 0.237404 0.286392 0.284287 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0.93260 0.95632 0.96439 0.97331 0.98081 0.99877 1.01094 1.02553 1.03235 1.03913 1.04936 1.07246 1.08778 1.10803 1.12498 1.12604 1.13865 1.16625 1.19238 1.23052 1.24956 1.26084 1.28799 1.29597 1.31777 1.34497 1.36589 1.39600 1.44610 1.47447 1.47910 1.52560 1.53639 1.57567 1.66887 1.73284 1.74938 22.23466 22.27632 22.32384 22.37709 22.50100 22.52944 22.53430 22.53650 22.54110 22.54436 22.58944 22.59419 22.62256 22.63939 22.65779 22.66519 22.69766 22.74496 22.75085 22.76131 31.34314 31.47955 31.52897 41.44884 41.47434 41.51884 41.55691 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 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13267 0.85888 0.97677 0.94071 1.08584 1.25842 0.98502 0.28389 0.42015 0.26855 1.13254 0.85912 0.97963 0.85375 1.24619 1.05181 1.07829 0.40672 0.33296 0.27120 1.13276 0.85882 0.99133 0.92988 1.20369 0.97581 1.10590 0.37289 0.29700 0.34149 1.13276 0.85883 0.99089 0.92966 1.28108 1.07399 0.93105 0.41585 0.35078 0.24831 1.15912 0.83103 0.81199 0.75226 0.98499 1.10097 1.01465 0.17843 0.31706 0.15661 1.15975 0.83025 0.86610 0.86301 1.01611 1.12128 0.74733 0.16883 0.28207 0.04002 1.15966 0.83047 0.89435 0.64613 1.00018 0.95601 0.95283 0.18942 0.20767 0.14192 1.17441 0.81381 0.73483 0.74142 0.74461 0.89091 0.92913 0.06544 0.07278 0.23411 1.17436 0.81394 0.75529 0.35671 0.80638 0.87490 0.91741 0.16456 -0.19158 -0.28878 1.17440 0.81407 0.76944 0.31757 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0.15971 0.16533 1.17443 0.81415 0.75751 0.54162 0.75918 0.94154 0.89761 0.21640 0.13987 -0.01168 1.17437 0.81401 0.76693 0.36281 0.78264 0.88990 0.90968 -0.04338 0.03005 -0.08704 1.17442 0.81414 0.75620 0.52464 0.79952 0.87102 0.93104 0.14956 0.03826 0.14897 1.17443 0.81412 0.75697 0.52720 0.80131 0.88679 0.91163 0.18093 0.16950 -0.02029 1.17440 0.81419 0.75407 0.53467 0.81916 0.88017 0.90942 0.21238 0.11118 0.04137 0.51160 0.20580 0.51585 0.26104 0.51508 0.24074 0.50521 0.18873 0.51604 0.21964 0.51584 0.25601 0.51073 0.21453 0.51511 0.25127 0.51476 0.24925 0.50589 0.20406 0.50614 0.20542 0.51475 0.24726 0.51551 0.25405 0.51507 0.25167 0.51504 0.25007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.210900 -0.212210 -0.209581 -0.213180 -0.307119 -0.094737 0.021355 -0.401459 0.616801 0.452762 0.238446 0.391106 -0.421367 -0.351209 -0.335677 -0.310952 -0.378878 -0.366081 -0.227437 -0.233873 -0.370469 -0.391199 -0.230629 0.400035 -0.207767 -0.202598 -0.251016 0.282598 0.223115 0.244179 0.306062 0.264313 0.228148 0.274738 0.233612 0.235994 0.290047 0.288440 0.237994 0.230445 0.233260 0.234889 0.00000 -1.90956036e+00 1.29687482e+00 1.08906484e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8536 3.2963 2.7681 6.4874 -197.2388 -139.9180 -154.8893 16.5265 -18.5258 0.4179 -33.2234 24.0973 9.1261 16.5265 -18.5258 0.4179 -234.6310 60.2255 41.0010 -26.6572 5.9123 -26.0058 -8.8292 22.7222 -3.9095 8.3686 -10682.1798 -3716.7069 -1770.9861 811.2789 -317.2902 217.0317 116.4545 -32.4116 60.7644 -2178.4913 -1734.7436 -924.5998 65.7237 -27.9008 50.3873 0 -1234.5924231 6.5E-9 3.982E-5 -24.7008187,17.9157845,6.7850341,12.2870807,-13.7734631,0.3107224 C01 [X(C20H15N3O4)] -1.9095604 1.2968748 1.0890648 @ 0.000089636 -0.000080503 -0.000106052 -0.000021187 0.000013790 0.000034557 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-0.000001012 -0.000000166 0.000001117 -0.000008414 0.000006110 -0.000004466 0.000013637 -0.000006090 0.000000366 0.000006549 -0.000000897 -0.000003899 0.000020739 0.000005491 -0.000004766 -0.000001057 0.000001961 0.000001469 -0.000002122 0.000002098 -0.000004819 -0.000007881 0.000000046 -0.000004127 -0.000003706 0.000004159 0.000004078 0.000006344 0.000005612 0.000001162 -0.000005718 0.000001051 0.000007644 0.000003607 0.000001856 -0.000000401 0.000001189 -0.000004468 0.000003955 0.000005230 346.23169999999976 AuxInfo=1/0/N:23,27,19,20,25,26,13,14,17,18,15,16,21,22,9,10,12,24,8,11,5,6,7,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:42OO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s3s4;s5s6;s8;s5;s1s2s5;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s19s20;s7s21s22;s17;s18;s25s26;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000266013 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:23,27,19,20,25,26,13,14,17,18,15,16,21,22,9,10,12,24,8,11,5,6,7,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:42OO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s3s4;s5s6;s8;s5;s1s2s5;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s19s20;s7s21s22;s17;s18;s25s26;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27559.inp" -scrdir="/scratch/" chk=000266013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000066 0.110128 0.026613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.633363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.7940562564 300 708 300 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:23,27,19,20,25,26,13,14,17,18,15,16,21,22,9,10,12,24,8,11,5,6,7,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:42OO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s3s4;s5s6;s8;s5;s1s2s5;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s19s20;s7s21s22;s17;s18;s25s26;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340259 0.000000 8.529090 7.006968 0.000000 8.692566 7.714709 2.283148 0.000000 2.288480 2.405555 6.424504 6.414568 0.000000 1.494802 3.549108 8.697989 8.486930 2.337258 0.000000 7.929334 6.706448 1.292724 1.293656 5.709669 7.913759 0.000000 2.370148 3.601490 7.513124 7.109835 1.492569 1.509439 6.627930 0.000000 3.261426 4.455789 7.945687 7.325653 2.531818 2.526182 6.982533 1.524853 0.000000 3.668305 3.056234 5.029284 5.028309 1.420148 3.693254 4.289935 2.560968 3.296953 0.000000 1.436727 1.241716 7.162493 7.500742 1.402019 2.370948 6.644025 2.385472 3.353285 2.513403 0.000000 2.422622 4.290139 9.200971 8.986661 3.231188 1.450811 8.434038 2.529649 3.752620 4.422976 3.242852 0.000000 4.466461 5.838719 8.652308 7.677206 3.760733 3.413578 7.562595 2.527992 1.415745 4.339772 4.695492 4.356986 0.000000 3.497386 4.303019 8.032051 7.615689 2.985483 3.322851 7.180804 2.571010 1.415041 3.656019 3.461784 4.729086 2.445715 0.000000 4.372891 2.933834 4.184643 4.809721 2.477467 4.765757 3.781955 3.863234 4.610016 1.425054 2.982650 5.404523 5.725383 4.712492 0.000000 4.714059 4.457906 4.803198 4.177379 2.455911 4.345077 3.775298 2.934359 3.323844 1.424714 3.779554 5.013145 3.952014 3.892379 2.462095 0.000000 3.742476 5.554248 9.609303 9.093124 4.064114 2.457454 8.721912 3.059008 4.095288 5.043144 4.440698 1.420680 4.247804 5.321443 6.166989 5.269303 0.000000 2.745556 4.292667 9.676063 9.739093 3.970801 2.508076 9.058929 3.696696 4.990352 5.125790 3.557865 1.416324 5.730356 5.786813 5.818531 5.943876 2.457870 0.000000 5.548944 6.851825 9.383022 8.284590 4.935057 4.638373 8.276894 3.835499 2.454289 5.412328 5.791973 5.661484 1.411810 2.828776 6.727921 4.930732 5.544440 7.014475 0.000000 4.799815 5.597892 8.813214 8.226781 4.369871 4.568637 7.928439 3.860471 2.448592 4.878507 4.842477 5.950023 2.820010 1.411396 5.887640 4.880845 6.402195 7.058259 2.446970 0.000000 5.765626 4.269403 2.781445 3.653723 3.753939 6.056717 2.495903 5.009230 5.619991 2.449488 4.384787 6.635118 6.577152 5.713617 1.403622 2.828778 7.248142 7.075188 7.484601 6.736491 0.000000 6.030296 5.432563 3.649832 2.774545 3.743067 5.733692 2.491432 4.336560 4.627444 2.454521 4.963562 6.321995 5.112149 5.061975 2.838112 1.403344 6.503149 7.179657 5.925244 5.880401 2.460778 0.000000 5.687396 6.751418 9.459455 8.546477 5.181624 5.112854 8.448383 4.357195 2.833284 5.639006 5.853331 6.347377 2.445334 2.450487 6.799248 5.332880 6.499755 7.597619 1.413776 1.414354 7.556901 6.273797 0.000000 6.458100 5.343254 2.376438 2.376638 4.232907 6.450734 1.476829 5.187665 5.617563 2.813109 5.192813 7.016661 6.311343 5.852565 2.433600 2.427341 7.382206 7.662453 7.130890 6.726680 1.412290 1.411151 7.320341 0.000000 4.868926 6.558928 10.400645 9.898157 5.259471 3.754771 9.550948 4.408654 5.494113 6.135242 5.552846 2.448108 5.560543 6.729716 7.142958 6.341385 1.409941 2.830126 6.825820 7.806089 8.153959 7.462986 7.851316 8.284838 0.000000 4.157164 5.542282 10.467863 10.495803 5.190660 3.786422 9.862998 4.870261 6.185495 6.206589 4.882949 2.442246 6.752661 7.101177 6.851235 6.911745 2.821862 1.412330 8.056536 8.348798 8.006999 8.059524 8.774935 8.538834 2.439098 0.000000 5.045263 6.562649 10.810397 10.572502 5.742268 4.282825 10.094365 5.168570 6.407243 6.654173 5.744911 2.834159 6.694381 7.516362 7.454428 7.092412 2.453030 2.458230 7.988539 8.687231 8.506550 8.191931 8.898879 8.827520 1.414427 1.412873 0.000000 3.236176 4.388218 7.437106 6.818555 2.137546 2.119824 6.466715 1.105082 2.169888 2.802528 3.208713 2.546373 2.629150 3.447449 4.150815 2.790076 2.588032 3.798261 4.031189 4.604205 5.126278 4.106219 4.839388 5.096795 3.833040 4.730028 4.754532 0.000000 4.803242 6.285223 8.839359 7.738767 4.067584 3.518550 7.703415 2.719522 2.182034 4.608358 5.082810 4.112161 1.098157 3.441839 6.032747 4.093503 3.663938 5.527290 2.175319 3.918161 6.840100 5.213923 3.438534 6.486471 4.852668 6.367150 6.099320 2.381064 0.000000 3.068573 3.443510 7.726601 7.627189 2.698901 3.371323 7.021658 2.798307 2.184435 3.396567 2.826837 4.798750 3.442720 1.095481 4.196693 3.991525 5.639769 5.642622 3.924206 2.171614 5.283504 5.125227 3.439079 5.669117 7.017580 7.020758 7.625284 3.816564 4.353049 0.000000 4.092832 2.199252 4.841183 5.777046 2.716719 4.803103 4.660736 4.206411 5.041676 2.184845 2.666472 5.419179 6.289602 5.009551 1.091212 3.451600 6.379669 5.600493 7.304995 6.234397 2.167106 3.929276 7.282668 3.424999 7.318423 6.659840 7.448779 4.653086 6.646747 4.299843 0.000000 4.733502 4.990289 5.761332 4.816773 2.698871 4.056294 4.642452 2.572959 2.719721 2.195400 4.095800 4.731284 3.034585 3.550013 3.458749 1.092508 4.771803 5.853895 4.030692 4.429467 3.920851 2.152980 4.634309 3.411753 5.893537 6.795960 6.821114 2.247035 3.078857 3.939940 4.364684 0.000000 4.135426 5.959228 9.541238 8.793385 4.131791 2.673526 8.550691 2.871692 3.582976 5.012191 4.760293 2.191141 3.420347 4.913519 6.282700 4.980844 1.095836 3.452613 4.665918 5.847282 7.287343 6.202221 5.748750 7.242202 2.172334 3.916429 3.441476 2.261315 2.692582 5.428789 6.644577 4.288714 0.000000 2.359730 3.642651 9.620173 9.907261 3.937770 2.745939 9.112321 3.966144 5.208248 5.124380 3.155721 2.177700 6.149835 5.760195 5.624849 6.150222 3.446655 1.092249 7.377248 7.053089 6.940431 7.373574 7.772460 7.703336 3.922267 2.182129 3.449077 4.316660 6.124308 5.420488 5.215658 6.200072 4.354804 0.000000 6.501761 7.889257 10.068560 8.773701 5.883171 5.464715 8.904917 4.704462 3.445513 6.302880 6.795697 6.331887 2.177209 3.923979 7.645442 5.667428 5.997023 7.718663 1.095211 3.440726 8.325738 6.559696 2.179847 7.843379 7.167836 8.648758 8.422202 4.713589 2.502765 5.019406 8.280861 4.682129 5.013764 8.181843 0.000000 5.340231 5.876688 9.110641 8.678729 5.029028 5.360624 8.325064 4.742163 3.439320 5.476667 5.316665 6.786910 3.915128 2.173965 6.297202 5.592345 7.360946 7.790702 3.439559 1.095121 7.103265 6.489827 2.178719 7.183570 8.767927 9.129313 9.573676 5.569980 5.013281 2.494932 6.546584 5.285280 6.871121 7.658782 4.346271 0.000000 6.485229 4.702809 2.440357 3.980182 4.651290 6.933895 2.696351 5.990972 6.627551 3.448340 5.063447 7.473979 7.635797 6.620095 2.178649 3.921518 8.161012 7.768251 8.521403 7.622845 1.093023 3.442084 8.517214 2.168862 9.008577 8.662641 9.244467 6.149822 7.921150 6.082385 2.514035 5.013423 8.275888 7.536232 9.381086 7.891642 0.000000 6.894703 6.477535 3.973970 2.430544 4.634926 6.431913 2.690604 4.981974 5.098995 3.453952 5.928435 6.980833 5.305244 5.605804 3.930721 2.181909 6.971054 7.936299 5.981348 6.248248 3.442592 1.092918 6.423092 2.168429 7.886968 8.750005 8.732792 4.609937 5.314084 5.835298 5.021858 2.497127 6.538108 8.228957 6.457966 6.894258 4.329981 0.000000 6.711065 7.734164 10.195542 9.209967 6.248865 6.171343 9.187321 5.452459 3.928623 6.647103 6.888718 7.397980 3.438742 3.442405 7.757259 6.281794 7.510709 8.644072 2.179738 2.180313 8.441578 7.112959 1.095341 8.148250 8.838791 9.812660 9.912213 5.912732 4.343538 4.341505 8.246286 5.587672 6.721448 8.808101 2.512325 2.510517 9.374915 7.172987 0.000000 5.850444 7.540367 10.875929 10.179967 6.047645 4.623415 9.960671 5.093321 6.038132 6.810594 6.493813 3.437480 5.864027 7.352959 7.876857 6.815175 2.167580 3.925500 7.053365 8.331022 8.789741 7.853679 8.204167 8.768900 1.095486 3.435143 2.181079 4.368795 5.006303 7.759403 8.156464 6.263356 2.488586 5.017559 7.235843 9.343036 9.677283 8.141317 9.141042 0.000000 4.773903 5.908596 10.982934 11.189100 5.938107 4.670149 10.481638 5.793200 7.130852 6.920517 5.449360 3.430562 7.781290 7.951794 7.395476 7.735990 3.917243 2.167031 9.077799 9.222397 8.539449 8.836386 9.731414 9.186519 3.434616 1.095425 2.178367 5.722529 7.439079 7.764962 7.074955 7.718648 5.011608 2.501195 9.701433 9.942257 9.090526 9.579087 10.768681 4.345215 0.000000 6.108737 7.541654 11.556551 11.314474 6.779757 5.377384 10.864431 6.233641 7.468178 7.622644 6.780711 3.928880 7.687769 8.601294 8.367871 8.019117 3.444798 3.449616 8.966679 9.759734 9.357897 9.047918 9.926273 9.657770 2.182417 2.181988 1.094725 5.755789 7.024906 8.718223 8.357167 7.755084 4.344165 4.353673 9.336276 10.657141 10.057333 9.548305 10.926219 2.517488 2.515438 0.000000 C20H15N3O4 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 0 346.23169999999976 AuxInfo=1/0/N:23,27,19,20,25,26,13,14,17,18,15,16,21,22,9,10,12,24,8,11,5,6,7,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:42OO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s3s4;s5s6;s8;s5;s1s2s5;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s19s20;s7s21s22;s17;s18;s25s26;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2313372 0.1229697 0.1001623 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= 18528 NPrTT= 96753 LenC2= 15479 LenP2D= 48242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.46D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.99796234582 -1234.12861266116 -0.130650315338 -1234.19847990133 -0.069867240174 -1232.13122181112 2.067258090215 -1234.45077776571 -2.319555954594 -1234.46319251982 -0.012414754106 -1234.49179920606 -0.028606686242 -1234.54234984384 -0.050550637775 -1234.57058463545 -0.028234791609 -1234.59064075411 -0.020056118661 -1234.59212673471 -0.001485980603 -1234.59221742721 -0.000090692504 -1234.59223228252 -0.000014855310 -1234.59237019896 -0.000137916441 -1234.59237573640 -0.000005537437 -1234.59235197118 0.000023765220 -1234.59237694054 -0.000024969360 -1234.59237876175 -0.000001821208 -1234.59237878523 -0.000000023485 -1234.59237878699 -0.000000001760 -1234.59237878715 -0.000000000161 -1234.59237878719 -0.000000000031 -1234.59237878717 0.000000000019 -1234.59237879 23 1.228796187994e+03 -7.491013924309e+03 2.720831301271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.44D+02 1.98D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.84D+02 4.10D+00. 126 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D+00 1.21D-01. 126 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.41D-03 3.52D-03. 110 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.38D-07 4.72D-05. 25 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.07D-11 8.17D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.09D-14 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.11D-14 Solved reduced A of dimension 642 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.268 -11.175 247.103 -5.555 -21.577 235.802 519.041 -6.230 455.187 -2.969 -102.687 590.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7421.800S Sun Mar 4 14:09:14 2018 -18.85702 -18.79956 -18.79934 -18.79177 -14.21096 -14.09929 -14.09662 -10.08235 -10.02792 -10.00111 -9.97932 -9.96968 -9.94881 -9.94731 -9.94727 -9.94607 -9.93911 -9.93714 -9.93341 -9.93337 -9.93237 -9.93160 -9.92879 -9.92623 -9.92319 -9.92139 -9.91863 -1.10823 -1.06927 -0.99159 -0.95276 -0.92458 -0.85126 -0.82479 -0.80695 -0.78435 -0.75460 -0.73039 -0.71771 -0.70304 -0.69548 -0.68743 -0.67134 -0.64879 -0.60196 -0.58846 -0.58073 -0.57152 -0.56664 -0.55979 -0.54469 -0.52139 -0.50985 -0.49866 -0.48885 -0.48249 -0.46858 -0.46014 -0.45566 -0.44966 -0.43793 -0.43021 -0.42604 -0.42325 -0.41988 -0.41437 -0.40912 -0.40565 -0.40185 -0.40068 -0.39413 -0.39263 -0.37882 -0.36969 -0.35496 -0.35016 -0.34363 -0.33828 -0.33456 -0.32832 -0.32035 -0.31805 -0.30363 -0.28026 -0.27135 -0.26460 -0.26241 -0.25671 -0.25352 -0.25185 -0.24461 -0.23818 -0.23746 -0.20884 -0.13920 -0.07829 -0.07347 -0.07085 -0.06499 -0.05685 -0.05028 -0.04340 -0.02460 0.04209 0.04339 0.05446 0.05948 0.06650 0.07323 0.07652 0.08025 0.09050 0.09323 0.10546 0.11067 0.11900 0.12132 0.12167 0.12780 0.13082 0.13178 0.13962 0.14544 0.14645 0.15346 0.16226 0.16485 0.17084 0.17716 0.18970 0.19025 0.19638 0.20032 0.20932 0.22295 0.22523 0.23307 0.23935 0.24185 0.24294 0.24627 0.25575 0.26007 0.26494 0.26897 0.27366 0.27749 0.29336 0.29635 0.29899 0.30267 0.30822 0.31527 0.31730 0.32035 0.32861 0.33008 0.33116 0.33581 0.33974 0.34287 0.34404 0.34990 0.35369 0.35778 0.36102 0.36256 0.37275 0.37599 0.37989 0.38105 0.38377 0.38829 0.39181 0.39340 0.39929 0.40274 0.40978 0.41318 0.42681 0.42948 0.43101 0.44642 0.45273 0.45554 0.46033 0.46970 0.47717 0.48032 0.48381 0.49821 0.50688 0.51640 0.53341 0.53691 0.54173 0.54962 0.57277 0.57654 0.58308 0.59198 0.59485 0.59889 0.60233 0.60629 0.61730 0.61948 0.62850 0.63493 0.64637 0.65279 0.67103 0.67314 0.68363 0.68535 0.69429 0.69685 0.70805 0.71759 0.73498 0.74538 0.75557 0.77692 0.82044 0.82314 0.84246 0.85462 0.86784 0.87829 0.88673 0.89082 0.89424 0.89759 0.90659 0.91197 0.92489 0.93259 0.95633 0.96439 0.97329 0.98082 0.99881 1.01096 1.02552 1.03233 1.03911 1.04936 1.07245 1.08777 1.10801 1.12497 1.12602 1.13865 1.16627 1.19238 1.23051 1.24956 1.26085 1.28798 1.29595 1.31778 1.34495 1.36588 1.39599 1.44609 1.47448 1.47911 1.52562 1.53639 1.57566 1.66887 1.73284 1.74938 22.23466 22.27633 22.32385 22.37709 22.50100 22.52944 22.53431 22.53650 22.54109 22.54436 22.58943 22.59419 22.62256 22.63940 22.65780 22.66520 22.69766 22.74495 22.75085 22.76131 31.34314 31.47954 31.52897 41.44885 41.47434 41.51884 41.55692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.210919 -0.212214 -0.209584 -0.213183 -0.307174 -0.094808 0.021377 -0.401149 0.616971 0.452712 0.238432 0.391055 -0.421472 -0.351181 -0.335576 -0.311096 -0.378879 -0.366182 -0.227513 -0.233823 -0.370441 -0.391219 -0.230650 0.400017 -0.207754 -0.202573 -0.251045 0.282540 0.223081 0.244166 0.306094 0.264311 0.228158 0.274810 0.233634 0.235975 0.290044 0.288466 0.238001 0.230436 0.233253 0.234904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.210919 -0.212214 -0.209584 -0.213183 -0.307174 -0.094808 0.021377 -0.118609 0.616971 0.452712 0.238432 0.391055 -0.198392 -0.107015 -0.029482 -0.046784 -0.150721 -0.091372 0.006121 0.002152 -0.080397 -0.102753 0.007351 0.400017 0.022681 0.030679 -0.016141 0.00000 1.99391785e+00 1.09594956e+00 -1.15675176e+00 3.02267545e+02 -1.11747220e+01 2.47103484e+02 -5.55526136e+00 -2.15767712e+01 2.35802344e+02 -10.1649 -5.0535 -2.4781 0.0004 0.0007 0.0008 11.7761 18.4339 31.4530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3320 18.3926 31.3809 36.3437 37.5794 54.7665 74.9949 83.9822 91.4800 124.7676 146.6219 194.9443 224.8898 225.4795 230.3206 260.5535 291.8515 307.7782 346.1688 357.7313 399.0819 402.7685 414.6311 414.7937 453.9070 472.7924 507.8421 511.1606 514.9398 547.0030 606.3019 610.1726 613.8905 620.5731 627.4465 641.8994 661.9392 666.7820 682.5462 695.2717 700.9761 729.7316 734.8439 754.9474 781.3085 789.4656 811.6917 826.2150 833.3969 835.7270 848.6977 868.0155 896.9157 905.9695 912.7094 928.5905 967.6886 976.6920 978.9612 983.0177 986.4538 990.8522 992.7672 1000.6726 1002.5077 1003.2514 1025.8891 1027.4760 1061.1215 1091.3332 1092.5714 1099.3549 1118.8995 1145.3235 1173.8378 1177.4263 1185.5268 1190.2309 1192.9793 1209.0800 1220.6127 1230.1912 1285.9736 1305.8786 1313.6058 1318.5448 1346.3297 1351.2707 1361.1285 1383.5125 1389.8126 1399.4386 1438.2154 1441.0298 1445.3732 1472.3030 1485.2890 1494.8225 1590.4569 1590.9564 1598.7371 1606.0498 1613.2318 1614.3946 1700.9607 3029.2014 3109.2991 3128.2492 3134.6129 3138.9653 3144.0549 3149.8334 3155.8173 3168.7830 3168.8264 3171.0590 3178.9730 3187.7407 3188.2519 3197.4296 4.5084 5.5727 4.2435 5.7786 5.4808 6.0671 6.5114 6.9253 10.0295 7.9204 5.7236 6.4522 6.8497 6.1958 7.2056 5.3048 6.6818 6.8824 6.7525 7.7018 2.7853 3.2044 4.4689 3.5932 6.5608 4.1636 4.6090 5.0551 3.7124 7.4335 5.8641 6.8022 6.5028 5.9930 7.0089 8.3399 6.8284 5.5636 8.8739 2.0852 1.7130 4.4831 4.8882 1.7024 3.7278 3.7667 4.6133 1.6510 1.4006 2.8893 1.2568 1.5257 2.7125 2.3453 2.8266 1.9197 1.3718 1.3983 1.3569 5.1865 6.6847 6.1635 1.3493 3.2613 1.3490 1.3314 2.2421 2.1401 4.2889 1.7074 1.5806 2.8391 1.9798 2.0377 1.0484 1.0546 1.1978 1.7101 1.1298 2.8006 3.1520 2.9999 1.6699 1.5047 1.3328 1.3524 1.7840 1.8914 6.8232 8.4504 5.6759 9.7482 3.7259 2.3325 2.1249 2.1899 2.2720 2.6348 7.8137 6.6269 6.0597 6.1223 6.1001 5.9843 12.2716 1.0865 1.0891 1.0858 1.0860 1.0880 1.0907 1.0943 1.0959 1.0983 1.0892 1.1014 1.0899 1.0954 1.0962 1.0964 0.0003 0.0011 0.0025 0.0045 0.0046 0.0107 0.0216 0.0288 0.0495 0.0726 0.0725 0.1445 0.2041 0.1856 0.2252 0.2122 0.3353 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