Gaussian 09 GINC-KIMIK2021 CBGUSER 000213224 EM64L-G09RevD.01 17-Nov-2017 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 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15961.inp" -scrdir="/scratch/" chk=000213224.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 000213224 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 9 12 5 8 11 9 29 7 8 9 24 10 25 26 12 27 28 14 15 13 18 19 16 30 17 31 20 32 20 33 21 34 22 35 36 23 37 23 38 39 1.2006 1.2017 1.2129 1.432 1.4531 1.4485 1.4398 1.0292 1.5311 1.5285 1.5263 1.1225 1.5306 1.1139 1.113 1.5171 1.1106 1.1116 1.4081 1.4044 1.4954 1.4021 1.4048 1.3949 1.0931 1.3976 1.0886 1.3996 1.0906 1.3975 1.0901 1.3972 1.0899 1.3969 1.0942 1.0883 1.3995 1.0889 1.3983 1.0892 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 25 1 1 4 2 2 5 7 7 7 12 12 27 4 4 14 3 3 10 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 8 11 11 9 29 29 8 9 24 9 24 24 10 25 26 25 26 26 4 6 6 5 6 6 12 27 28 27 28 28 14 15 15 10 13 13 18 19 19 16 30 30 17 31 31 20 32 32 20 33 33 21 34 34 22 35 35 17 36 36 23 37 37 23 38 38 22 39 39 109.0503 116.6873 122.4517 109.6283 112.8755 119.531 112.228 112.7369 108.746 104.4895 109.3687 109.161 113.27 109.2283 109.4599 109.6824 109.6178 105.2727 123.2126 129.2006 107.4022 122.1575 130.3155 107.4638 111.0968 110.4932 110.7536 109.4392 109.2055 105.7009 116.9455 122.2236 120.7752 121.6081 121.369 117.0126 122.6845 117.6748 119.6373 119.1164 120.4765 120.404 119.0811 121.2848 119.6304 120.5733 119.4739 119.9527 120.6142 119.4414 119.944 120.0169 120.6413 119.3401 120.2341 119.2274 120.5378 119.8325 120.0302 120.1372 120.144 119.9025 119.9534 119.9047 119.9482 120.1467 120.0594 119.9387 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 29 29 8 8 8 9 9 9 24 24 24 7 7 9 9 24 24 7 7 8 8 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 4 4 15 15 4 4 14 14 3 3 10 10 12 12 19 19 12 12 18 18 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 13 13 34 34 13 13 35 35 18 18 37 37 19 19 38 38 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 29 9 29 1 6 1 6 14 15 14 15 2 6 2 6 10 25 26 10 25 26 10 25 26 1 4 1 4 1 4 2 5 2 5 2 5 12 27 28 12 27 28 12 27 28 3 13 3 13 3 13 16 30 16 30 17 31 17 31 18 19 18 19 21 34 21 34 22 35 22 35 20 32 20 32 20 33 20 33 17 36 17 36 16 36 16 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 -14.6533 -150.5793 -158.6459 65.4281 -174.74 9.7904 -33.2363 151.2941 -171.9351 5.3695 49.2524 -133.443 -169.2939 13.3222 -36.7338 145.8824 56.2707 178.8378 -66.3833 -61.3955 61.1716 175.9505 177.404 -60.0289 54.7499 60.7681 -124.1239 -176.7622 -1.6543 -60.0064 115.1015 -61.8859 115.2092 175.9776 -6.9273 59.0782 -123.8267 176.23 -62.1011 54.6793 53.9152 175.5841 -67.6354 -61.2036 60.4653 177.2458 1.7825 -177.0648 -120.4999 60.6529 124.2338 -54.6135 176.7129 -3.9231 -0.6332 178.7308 -176.2102 4.495 0.9932 -178.3017 160.3161 -19.0133 -20.8337 159.8369 -179.7552 -0.217 -0.4385 179.0997 -179.95 0.3617 0.6994 -178.9889 -0.1264 179.9447 -179.4909 0.5803 -0.6007 179.6224 178.7061 -1.0708 0.5133 -179.6245 -179.5582 0.304 -0.1439 179.994 179.6319 -0.2302 -0.0692 179.8458 -179.6135 0.3016 -0.4501 179.7747 179.2341 -0.5411 0.3214 -179.8349 -179.5936 0.2501 -0.0613 -179.9049 179.7135 -0.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 75222 LenC2= 12444 LenP2D= 39263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00313 0.00360 0.00408 0.00565 0.00660 0.00931 0.01063 0.01164 0.01668 0.01871 0.02005 0.02035 0.02038 0.02077 0.02088 0.02102 0.02102 0.02103 0.02109 0.02110 0.02113 0.02116 0.02121 0.02122 0.02125 0.02145 0.02287 0.03022 0.03285 0.03496 0.04297 0.04769 0.04888 0.05018 0.05312 0.06845 0.08383 0.09374 0.12239 0.12917 0.13840 0.14992 0.15802 0.15958 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16014 0.16053 0.20911 0.21898 0.21962 0.21999 0.22000 0.22022 0.22205 0.23368 0.23546 0.23891 0.24299 0.24737 0.24871 0.24989 0.25051 0.25470 0.28504 0.28985 0.29318 0.29487 0.30923 0.31366 0.32021 0.32229 0.32423 0.32560 0.32669 0.33671 0.34252 0.34354 0.34739 0.34772 0.34805 0.34838 0.34873 0.34921 0.34954 0.35071 0.35269 0.37564 0.38679 0.40472 0.41464 0.41654 0.41811 0.42440 0.43273 0.45200 0.45330 0.45822 0.45912 0.45966 0.46169 0.47435 0.48762 0.81207 1.00517 1.03615 RFO step: Lambda=-5.48355944D-08. 1 2 0.00175233 0.00000078 0.00000044 0.00000032 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 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 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 2.37875 2.37434 2.39305 2.71074 2.67130 2.69490 2.64430 1.93241 2.93266 2.90343 2.89838 2.09283 2.90880 2.08578 2.08573 2.89858 2.09575 2.09653 2.68708 2.68516 2.84098 2.68612 2.68706 2.66299 2.06260 2.66704 2.06907 2.67371 2.06993 2.66918 2.06996 2.66680 2.06925 2.66119 2.06953 2.06877 2.67308 2.07008 2.67661 2.06999 2.07077 1.91022 2.09437 2.26506 1.95512 2.07123 2.16082 1.97592 1.99613 1.87767 1.82800 1.89945 1.88327 1.97669 1.89132 1.89199 1.91751 1.91431 1.86870 2.18685 2.22397 1.87179 2.17163 2.25465 1.85670 1.95693 1.92899 1.93250 1.89440 1.89069 1.85697 2.09135 2.09691 2.09486 2.10474 2.10718 2.07127 2.13896 2.06529 2.07894 2.08177 2.08959 2.11171 2.09005 2.11267 2.07963 2.11357 2.07520 2.09440 2.10487 2.08072 2.09755 2.10040 2.10246 2.08033 2.10344 2.05979 2.11995 2.08115 2.10159 2.10044 2.09600 2.09332 2.09386 2.09441 2.09458 2.09419 2.09317 2.09423 2.09579 -0.06317 -2.76586 -3.04543 0.53507 -3.08616 0.02136 -0.12433 2.98319 -2.92484 0.20485 0.41268 -2.74082 -3.04629 0.07538 -0.37002 2.75166 1.02689 -3.12409 -1.10172 -1.06534 1.06687 3.08924 3.12626 -1.02472 0.99766 0.94307 -2.16351 3.12897 0.02239 -1.14386 2.03275 -1.04803 2.11476 3.06204 -0.05836 1.04042 -2.07998 3.10978 -1.05727 0.99592 0.99225 3.10838 -1.12161 -1.05732 1.05882 3.11201 -0.01408 3.13012 -2.15000 0.99420 2.12369 -1.01529 3.12568 -0.03210 -0.00402 3.12139 -3.11756 0.06851 0.01210 -3.08501 3.12917 -0.01207 -0.01504 3.12691 -3.14075 -0.00132 0.00048 3.13991 3.14129 -0.00006 0.00005 -3.14131 -0.00815 3.13911 -3.13335 0.01391 -0.00816 -3.13966 3.08980 -0.04171 0.01209 -3.13347 -3.13523 0.00239 -0.00382 -3.14144 3.12758 -0.01004 -0.00065 3.14020 -3.14010 0.00075 -0.00041 3.14133 3.14093 -0.00051 0.00028 -3.14157 -3.14057 0.00076 0.00025 -3.14109 -3.14149 0.00036 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00011 -0.00239 -0.00002 -0.00231 0.00030 0.00074 0.00023 0.00067 0.00074 0.00105 0.00083 0.00114 -0.00036 -0.00059 0.00190 0.00167 -0.00033 -0.00037 -0.00042 -0.00057 -0.00061 -0.00066 -0.00040 -0.00044 -0.00049 -0.00084 -0.00129 -0.00061 -0.00106 -0.00088 -0.00133 0.00104 0.00129 0.00075 0.00100 0.00100 0.00124 -0.00022 -0.00036 -0.00046 -0.00017 -0.00031 -0.00041 -0.00007 -0.00021 -0.00031 0.00067 0.00069 0.00084 0.00085 0.00078 0.00079 0.00009 0.00014 -0.00021 -0.00016 -0.00007 0.00004 0.00024 0.00034 -0.00060 -0.00055 -0.00062 -0.00057 0.00000 -0.00004 -0.00004 -0.00009 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00015 -0.00004 0.00010 -0.00006 -0.00003 -0.00016 -0.00013 0.00017 0.00003 0.00003 -0.00011 -0.00014 0.00000 -0.00017 -0.00003 0.00002 0.00002 0.00006 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 2.37870 2.37435 2.39301 2.71057 2.67129 2.69492 2.64406 1.93230 2.93258 2.90348 2.89852 2.09287 2.90885 2.08580 2.08572 2.89857 2.09579 2.09650 2.68706 2.68519 2.84097 2.68614 2.68708 2.66302 2.06261 2.66705 2.06908 2.67370 2.06992 2.66920 2.06996 2.66680 2.06925 2.66119 2.06953 2.06878 2.67309 2.07007 2.67661 2.06999 2.07077 1.91019 2.09447 2.26497 1.95535 2.07135 2.16146 1.97609 1.99620 1.87771 1.82805 1.89929 1.88308 1.97669 1.89128 1.89210 1.91750 1.91432 1.86862 2.18680 2.22411 1.87172 2.17181 2.25459 1.85657 1.95697 1.92887 1.93246 1.89434 1.89088 1.85697 2.09120 2.09704 2.09489 2.10469 2.10717 2.07131 2.13896 2.06531 2.07891 2.08179 2.08958 2.11170 2.09000 2.11271 2.07963 2.11351 2.07526 2.09440 2.10487 2.08077 2.09750 2.10042 2.10243 2.08033 2.10345 2.05977 2.11996 2.08120 2.10157 2.10041 2.09599 2.09333 2.09386 2.09442 2.09459 2.09418 2.09317 2.09424 2.09577 -0.06328 -2.76824 -3.04545 0.53277 -3.08586 0.02210 -0.12410 2.98386 -2.92410 0.20589 0.41351 -2.73969 -3.04665 0.07479 -0.36811 2.75333 1.02656 -3.12446 -1.10214 -1.06591 1.06626 3.08858 3.12586 -1.02516 0.99716 0.94223 -2.16479 3.12836 0.02133 -1.14474 2.03142 -1.04699 2.11605 3.06279 -0.05736 1.04142 -2.07873 3.10956 -1.05763 0.99546 0.99208 3.10808 -1.12202 -1.05739 1.05861 3.11169 -0.01341 3.13080 -2.14916 0.99506 2.12447 -1.01450 3.12577 -0.03196 -0.00423 3.12122 -3.11763 0.06856 0.01234 -3.08466 3.12856 -0.01262 -0.01565 3.12635 -3.14074 -0.00136 0.00044 3.13982 3.14129 -0.00008 0.00009 -3.14128 -0.00814 3.13926 -3.13339 0.01401 -0.00821 -3.13969 3.08963 -0.04184 0.01226 -3.13345 -3.13520 0.00228 -0.00397 -3.14145 3.12741 -0.01007 -0.00064 3.14022 -3.14004 0.00081 -0.00042 3.14130 3.14094 -0.00052 0.00030 -3.14157 -3.14055 0.00076 0.00022 -3.14109 -3.14150 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.007329 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244408e-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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 9 12 5 8 11 9 29 7 8 9 24 10 25 26 12 27 28 14 15 13 18 19 16 30 17 31 20 32 20 33 21 34 22 35 36 23 37 23 38 39 1.2588 1.2564 1.2663 1.4345 1.4136 1.4261 1.3993 1.0226 1.5519 1.5364 1.5338 1.1075 1.5393 1.1037 1.1037 1.5339 1.109 1.1094 1.4219 1.4209 1.5034 1.4214 1.4219 1.4092 1.0915 1.4113 1.0949 1.4149 1.0954 1.4125 1.0954 1.4112 1.095 1.4082 1.0951 1.0947 1.4145 1.0954 1.4164 1.0954 1.0958 -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 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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 25 1 1 4 2 2 5 7 7 7 12 12 27 4 4 14 3 3 10 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 8 11 11 9 29 29 8 9 24 9 24 24 10 25 26 25 26 26 4 6 6 5 6 6 12 27 28 27 28 28 14 15 15 10 13 13 18 19 19 16 30 30 17 31 31 20 32 32 20 33 33 21 34 34 22 35 35 17 36 36 23 37 37 23 38 38 22 39 39 109.4477 119.9985 129.7782 112.0204 118.6726 123.8059 113.2121 114.37 107.5824 104.7367 108.8306 107.9034 113.2558 108.3648 108.4032 109.8654 109.682 107.0684 125.2974 127.4244 107.2456 124.4254 129.1819 106.3811 112.1236 110.5229 110.7242 108.5412 108.3288 106.3967 119.8255 120.1443 120.0267 120.5925 120.7326 118.6748 122.5533 118.3322 119.1145 119.2768 119.7245 120.992 119.7509 121.047 119.1538 121.0986 118.9002 120.0004 120.6 119.2167 120.1808 120.3439 120.4619 119.1941 120.5183 118.0173 121.4644 119.2413 120.4122 120.3461 120.0922 119.9384 119.9693 120.0011 120.0104 119.9885 119.9298 119.9903 120.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 29 29 8 8 8 9 9 9 24 24 24 7 7 9 9 24 24 7 7 8 8 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 4 4 15 15 4 4 14 14 3 3 10 10 12 12 19 19 12 12 18 18 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 13 13 34 34 13 13 35 35 18 18 37 37 19 19 38 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 29 9 29 1 6 1 6 14 15 14 15 2 6 2 6 10 25 26 10 25 26 10 25 26 1 4 1 4 1 4 2 5 2 5 2 5 12 27 28 12 27 28 12 27 28 3 13 3 13 3 13 16 30 16 30 17 31 17 31 18 19 18 19 21 34 21 34 22 35 22 35 20 32 20 32 20 33 20 33 17 36 17 36 16 36 16 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 -3.6196 -158.4719 -174.4902 30.6575 -176.8238 1.224 -7.1235 170.9243 -167.5811 11.7368 23.6446 -157.0375 -174.5396 4.3191 -21.2003 157.6584 58.8364 -178.9973 -63.1237 -61.0393 61.127 177.0006 179.1217 -58.712 57.1616 54.0338 -123.9599 179.2766 1.2829 -65.5383 116.468 -60.0477 121.1668 175.4419 -3.3436 59.6116 -119.1739 178.1775 -60.577 57.0622 56.8518 178.0973 -64.2636 -60.5798 60.6656 178.3048 -0.8069 179.3424 -123.1858 56.9636 121.6786 -58.172 179.0883 -1.839 -0.2304 178.8423 -178.6232 3.9256 0.6933 -176.7579 179.288 -0.6915 -0.8616 179.1589 -179.9516 -0.0756 0.0278 179.9037 179.9829 -0.0034 0.0026 -179.9837 -0.467 179.8578 -179.5276 0.7971 -0.4674 -179.8893 177.0322 -2.3897 0.6928 -179.5349 -179.6354 0.1368 -0.2191 -179.9915 179.1973 -0.5751 -0.0373 179.9204 -179.9148 0.0429 -0.0235 179.9847 179.9623 -0.0295 0.0162 -179.9986 -179.9415 0.0438 0.0142 -179.971 -179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758348 0.000000 5.313384 5.255892 0.000000 2.337536 3.479446 5.951166 0.000000 3.492211 2.314927 5.793872 1.431986 0.000000 2.469284 2.479323 4.257159 2.403363 2.391973 0.000000 3.131052 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7.133833 4.199555 8.687800 2.673717 2.164305 9.274774 9.212197 10.285029 10.238551 3.432829 1.095147 10.746419 3.921160 2.189174 3.448867 7.220803 5.031805 5.081688 4.635059 4.620847 8.641186 9.098499 8.977836 10.865215 10.779697 4.341744 0.000000 6.379911 8.536024 10.485727 5.356172 6.196901 7.689533 8.603854 6.358277 7.528245 8.191407 3.930267 9.431878 9.564596 3.449510 3.444921 2.183688 2.180823 8.624719 10.870037 1.094748 9.157592 11.296638 10.510479 8.340008 9.552302 8.923788 7.332000 8.033481 6.020007 4.355344 4.338130 2.516734 2.516257 7.617460 11.631197 0.000000 7.475807 7.728608 5.837455 7.039314 7.044368 7.312021 6.588311 7.179133 7.270728 5.049738 7.101757 4.737968 3.449034 7.751085 6.924893 8.191243 7.433486 2.175891 3.921754 8.057720 1.095437 3.443490 2.179218 8.382990 7.063103 7.036673 4.742132 4.771071 7.511405 8.123384 6.647388 8.873963 7.585477 2.492023 5.016580 8.653534 0.000000 9.081313 9.195814 4.889791 9.433913 9.384710 8.592399 7.234416 8.959840 8.968889 6.038007 9.998430 4.685553 3.449162 10.568099 10.272248 11.348443 11.086454 3.924202 2.173957 11.607238 3.443281 1.095392 2.181064 9.394428 7.299697 7.330488 6.225086 6.219500 10.113649 10.550577 10.003821 11.915128 11.459673 5.019120 2.527783 12.349938 4.348375 0.000000 9.150963 9.341228 6.154581 9.095394 9.072325 8.880553 7.811977 8.964155 9.015585 6.348949 9.341565 5.436970 3.934346 9.925856 9.320672 10.451704 9.895420 3.440549 3.439035 10.451567 2.179747 2.182387 1.095804 9.857917 8.092055 8.092618 6.258240 6.269066 9.642624 10.135706 9.038157 11.050088 10.088776 4.336837 4.358122 11.049658 2.509488 2.513128 0.000000 0.3576398 0.1370744 0.1144641 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 75222 LenC2= 12211 LenP2D= 38350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.93D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.85764574594 -1028.48291553655 0.374730209396 -1029.19357682966 -0.710661293114 -1029.31254589596 -0.118969066301 -1029.32609237983 -0.013546483865 -1029.33980557021 -0.013713190383 -1029.34071299691 -0.000907426697 -1029.34077374885 -0.000060751946 -1029.34078228437 -0.000008535517 -1029.34088716788 -0.000104883509 -1029.34088650811 0.000000659769 -1029.34088760903 -0.000001100916 -1029.34088765393 -0.000000044903 -1029.34088770795 -0.000000054023 -1029.34088771127 -0.000000003320 -1029.34088771152 -0.000000000246 -1029.34088771154 -0.000000000023 -1029.34088771151 0.000000000028 -1029.34088771 18 1.025390202444e+03 -5.981386825759e+03 2.135774842628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30928356e-01 -1.50238599e+00 -7.61252526e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002080139 -0.020043570 0.077694446 0.028506597 0.049945458 -0.053748400 0.041462463 0.055156074 0.032341203 0.012998135 -0.015763814 0.005446448 -0.000357462 0.011996650 0.003805140 -0.008235921 0.007693396 0.001500836 0.012427341 0.008744801 0.007624449 -0.011006684 0.022715797 -0.073844543 -0.029974536 -0.052274929 0.038946974 -0.010434777 0.000035093 -0.002832421 -0.000096423 0.019218733 0.006319285 -0.034939922 -0.050880498 -0.029170879 -0.000432973 0.008088051 0.003418194 -0.002562402 0.005439278 0.009096997 0.003948627 0.005282308 -0.007671880 -0.003416621 -0.003738287 0.008746556 0.001035363 -0.006741399 -0.007264564 -0.009772141 -0.001976005 -0.001286125 0.009539151 0.006116541 0.001662802 -0.004885282 -0.010895789 0.000382271 -0.005880563 -0.008348128 -0.001456080 0.009930867 0.003123416 -0.000180557 0.004001322 -0.010506734 -0.003747469 0.001932404 -0.008350123 -0.003933852 -0.003920988 -0.003919687 0.001228421 -0.002082834 -0.001114326 -0.004676618 0.000750070 0.000798075 -0.000059658 0.001579053 -0.000637857 0.001536544 0.004302462 0.001229670 -0.002818250 -0.000464695 -0.000056942 -0.002306046 0.002031328 0.003071944 -0.002370361 -0.001554049 -0.000717646 0.002728824 0.000548645 -0.002145667 -0.002993775 -0.003350040 -0.000161640 0.000181788 -0.001048052 0.001255571 0.000447792 -0.002130363 -0.004293077 -0.000158400 -0.002303134 -0.003765343 -0.000530967 0.004195560 -0.000130606 -0.000789947 0.001740611 -0.003448787 -0.001268176 0.077694446 0.017890613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.36234295701 -1029.36240404480 -0.000061087783 -1029.36258193843 -0.000177893634 -1029.36257684800 0.000005090430 -1029.36258275976 -0.000005911761 -1029.36258278376 -0.000000023999 -1029.36258284708 -0.000000063317 -1029.36258285213 -0.000000005054 -1029.36258285260 -0.000000000469 -1029.36258285267 -0.000000000067 -1029.36258285271 -0.000000000038 -1029.36258285 11 1.024365268954e+03 -5.907109986433e+03 2.099202620772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766123 -18.763526 -18.757751 -14.105955 -14.088707 -10.029319 -10.029299 -9.993870 -9.979838 -9.944397 -9.931837 -9.928044 -9.927193 -9.925234 -9.924611 -9.924200 -9.922035 -9.921748 -9.921423 -9.919923 -9.917629 -9.915892 -9.915766 -1.009224 -0.970688 -0.952996 -0.945789 -0.822783 -0.791331 -0.778988 -0.763476 -0.718029 -0.701233 -0.695658 -0.689563 -0.678442 -0.628531 -0.586857 -0.585848 -0.569240 -0.558927 -0.546853 -0.541920 -0.519768 -0.499938 -0.478810 -0.470371 -0.460267 -0.451848 -0.426724 -0.422799 -0.419617 -0.414695 -0.412442 -0.406694 -0.398763 -0.395083 -0.387186 -0.386136 -0.376652 -0.372488 -0.366937 -0.354685 -0.349401 -0.338322 -0.336285 -0.328164 -0.325196 -0.324258 -0.320232 -0.309612 -0.309106 -0.298843 -0.257462 -0.247741 -0.242488 -0.242389 -0.239132 -0.222030 -0.207668 -0.201726 -0.099608 -0.078223 -0.060662 -0.053597 -0.051257 -0.021433 -0.011102 0.020252 0.053695 0.070768 0.077773 0.081204 0.085952 0.096268 0.096989 0.110294 0.114652 0.119781 0.123841 0.128084 0.131001 0.136157 0.144871 0.147987 0.151412 0.152435 0.158124 0.166730 0.178187 0.186285 0.188161 0.196460 0.202286 0.207025 0.209365 0.211433 0.216382 0.227515 0.230598 0.237337 0.253610 0.257498 0.260795 0.262473 0.265913 0.273643 0.277609 0.284386 0.291490 0.304754 0.310683 0.316076 0.317850 0.325861 0.331293 0.336464 0.337172 0.341412 0.347222 0.352106 0.356195 0.359264 0.361001 0.362617 0.365230 0.374991 0.379264 0.382261 0.389208 0.392957 0.395245 0.397681 0.404043 0.406278 0.413125 0.419740 0.426050 0.437165 0.443467 0.449939 0.455539 0.462468 0.468055 0.473828 0.477563 0.482158 0.493965 0.500137 0.505876 0.515597 0.525853 0.552019 0.557280 0.564700 0.583680 0.593171 0.603004 0.604701 0.607899 0.616293 0.630125 0.638374 0.648911 0.655112 0.676202 0.693745 0.699668 0.722744 0.749986 0.770490 0.773750 0.790369 0.801739 0.807232 0.813956 0.821563 0.834191 0.859411 0.884988 0.887747 0.894644 0.906695 0.915987 0.921561 0.932340 0.937214 0.947482 0.959609 0.968265 0.973579 0.988658 1.014953 1.024703 1.037555 1.046270 1.072983 1.108318 1.113654 1.121768 1.145516 1.156483 1.171193 1.203760 1.218857 1.229333 1.289657 1.290197 1.302233 1.307266 1.372467 1.388751 1.449484 1.454971 1.480739 1.486532 1.655100 1.695265 1.723250 22.269105 22.297422 22.438361 22.458000 22.494560 22.531584 22.537169 22.540503 22.581386 22.598984 22.612477 22.639745 22.656312 22.667174 22.677848 22.686017 22.750850 22.764869 31.429648 31.476851 41.529979 41.543633 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13253 0.85915 0.97564 0.86115 1.15793 1.17678 1.04056 0.40472 0.39157 0.21953 1.13254 0.85914 0.97776 0.85298 1.11772 1.10334 1.15051 0.38653 0.33460 0.30422 1.13254 0.85915 0.97638 0.87095 1.26889 1.12173 0.97289 0.38550 0.29859 0.32945 1.15923 0.83094 0.82676 0.74612 1.12289 1.04579 0.88514 0.29730 0.22209 0.06576 1.15925 0.83101 0.83611 0.72743 1.08139 1.07479 0.91578 0.30420 0.25717 0.14480 1.17423 0.81399 0.72018 0.65946 0.89205 0.91516 0.85789 0.10010 0.17086 0.05615 1.17427 0.81419 0.72367 0.65679 0.81989 0.89569 0.94679 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0.81418 0.75497 0.53303 0.82226 0.88253 0.90208 0.20776 0.17726 -0.01941 1.17441 0.81410 0.75407 0.53158 0.91351 0.90708 0.78615 0.00079 0.13561 0.22920 1.17441 0.81413 0.75520 0.53260 0.93926 0.88809 0.77834 0.15588 -0.00580 0.19701 1.17445 0.81413 0.75969 0.53076 0.91597 0.90831 0.76742 0.02669 0.12429 0.20117 0.50289 0.20672 0.50846 0.23418 0.50871 0.23844 0.50751 0.23888 0.50737 0.24262 0.48436 0.17628 0.50708 0.19473 0.51630 0.24999 0.51484 0.25168 0.51535 0.25279 0.51813 0.23656 0.50964 0.21240 0.51499 0.24971 0.51550 0.25372 0.51521 0.25043 0.51526 0.25073 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.219538 -0.219340 -0.216077 -0.202015 -0.331937 -0.360076 -0.398154 0.135729 0.161440 -0.526286 0.478102 0.130913 0.278182 -0.350490 -0.411239 -0.213240 -0.204099 -0.339523 -0.343320 -0.249072 -0.246497 -0.229125 -0.222875 0.290390 0.257363 0.252843 0.253615 0.250011 0.339360 0.298196 0.233710 0.233476 0.231859 0.245303 0.277960 0.235299 0.230784 0.234360 0.234008 0.00000 -1.03069233e+00 -1.92623559e+00 -8.25723037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6198 -4.8960 -2.0988 5.9362 -117.3088 -133.6580 -141.2799 -6.8181 1.1830 8.0741 13.4401 -2.9091 -10.5310 -6.8181 1.1830 8.0741 41.3748 -53.2512 -7.2093 -20.8616 -92.8820 -16.7620 -29.1530 -34.2484 17.3715 4.8908 -8254.0432 -2871.8726 -1026.4371 -106.4027 55.1698 -4.2069 121.5514 134.2551 -44.2601 -1732.3418 -1626.2590 -710.6797 -44.4912 -55.3849 70.4944 0 -1029.3625829 4.701E-9 2.056E-5 9.9924072,-2.1628727,-7.8295345,-5.0691036,0.8795296,6.0029092 C01 [X(C18H16N2O3)] -1.0306923 -1.9262356 -0.825723 @ -0.000025586 0.000011986 -0.000053449 -0.000011448 -0.000016284 0.000044879 -0.000014679 -0.000007625 -0.000008303 0.000007672 0.000052949 -0.000021589 -0.000003361 0.000050875 0.000029425 -0.000006973 0.000019204 0.000001042 -0.000022595 -0.000006901 0.000013443 0.000038436 -0.000074811 0.000060613 0.000001238 -0.000003691 -0.000089576 0.000038892 0.000009757 -0.000039196 -0.000035927 -0.000011236 0.000008080 0.000001896 -0.000010666 0.000026650 -0.000002425 0.000036200 0.000007145 0.000029133 0.000022584 -0.000018633 -0.000005403 -0.000024373 -0.000031369 -0.000009606 -0.000027224 0.000018616 0.000014054 0.000008182 -0.000015813 0.000004850 -0.000013277 -0.000006064 0.000008192 -0.000007970 0.000005041 0.000001680 0.000008800 0.000009549 -0.000010272 -0.000000331 0.000000698 0.000002825 0.000011570 0.000007076 0.000003113 0.000001032 0.000001607 -0.000009152 0.000001813 -0.000008390 0.000000778 0.000006117 0.000001927 0.000002179 0.000009198 -0.000006532 -0.000002289 -0.000008294 0.000012959 -0.000022848 0.000004268 0.000012873 0.000007252 -0.000031161 0.000021335 0.000000507 0.000001070 0.000000417 0.000012881 -0.000006170 0.000003415 -0.000004125 -0.000004731 -0.000006406 -0.000002138 -0.000011806 0.000003328 -0.000000489 0.000003989 0.000005625 -0.000001503 0.000008528 0.000002271 -0.000001006 -0.000008841 -0.000005093 0.000005566 0.000002294 0.000000725 0.000003089 0.000002290 0.000006272 0.000007592 0.000002687 0.000005402 292.20419999999984 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000213224 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7824.inp" -scrdir="/scratch/" chk=000213224-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 000213224 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000035 0.022948 0.006478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.545162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.1795651395 262 616 262 81 81 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 39 39 39 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.870027 0.000000 5.322060 5.372617 0.000000 2.374681 3.549011 6.011040 0.000000 3.537913 2.350450 5.953758 1.434462 0.000000 2.509147 2.523111 4.324663 2.376268 2.349688 0.000000 3.137639 3.221896 2.778473 3.549433 3.516170 1.551894 0.000000 1.258781 3.664865 5.108832 1.413590 2.325118 1.536431 2.578475 0.000000 3.661888 1.256450 5.090002 2.349665 1.399307 1.533757 2.593277 2.431444 0.000000 3.615371 3.764994 2.435869 3.705127 3.674205 2.581493 1.539272 3.094118 3.136349 0.000000 3.056985 4.800768 7.072403 1.426080 2.477287 3.777210 4.825219 2.571293 3.679376 4.714011 0.000000 4.830849 4.945025 1.266346 5.222309 5.177413 3.943731 2.549600 4.524610 4.538281 1.533864 6.158755 0.000000 5.819765 5.971631 2.410311 6.026206 5.989083 5.190811 3.946059 5.553347 5.585059 2.612641 6.722240 1.503383 0.000000 2.982390 6.002983 7.682115 2.464287 3.766119 4.544309 5.521790 3.078072 4.810675 5.483867 1.421939 6.834771 7.391767 0.000000 4.422371 5.152394 7.813291 2.467370 2.868018 4.748481 5.730160 3.796678 4.241988 5.384081 1.420926 6.779228 7.128411 2.462324 0.000000 4.312844 7.228484 8.880827 3.746604 4.911826 5.928696 6.861743 4.475635 6.081618 6.672903 2.442860 7.959929 8.339796 1.409194 2.822118 0.000000 5.405854 6.549750 9.001541 3.754261 4.273673 6.090072 7.035354 4.997957 5.651157 6.600229 2.449733 7.921526 8.119419 2.832862 1.411339 2.439129 0.000000 5.889384 6.105517 3.705109 5.733137 5.718970 5.466591 4.533464 5.566002 5.635747 3.007925 6.173127 2.565222 1.421433 6.877915 6.353635 7.655735 7.203711 0.000000 7.049095 7.162995 2.830089 7.424820 7.376123 6.433511 5.060527 6.870492 6.880168 3.903650 8.127018 2.512189 1.421933 8.741419 8.534336 9.664267 9.489058 2.451368 0.000000 5.372786 7.475312 9.493748 4.261462 5.129172 6.597588 7.535258 5.282533 6.446141 7.174867 2.835524 8.462810 8.686273 2.459132 2.452849 1.414864 1.412469 7.819420 10.025022 0.000000 7.144789 7.366302 4.867526 6.928009 6.917020 6.854254 5.943596 6.871546 6.943008 4.419062 7.189210 3.852096 2.457384 7.844201 7.196651 8.445930 7.865216 1.411207 2.826317 8.470740 0.000000 8.125582 8.261863 4.238139 8.380164 8.337551 7.645626 6.352778 7.963164 7.984207 5.069767 8.921836 3.815642 2.457387 9.519024 9.177907 10.300376 9.999445 2.828810 1.408241 10.539915 2.450794 0.000000 8.169720 8.353401 5.082807 8.166702 8.140496 7.829164 6.727360 7.966097 8.013929 5.279620 8.511326 4.341231 2.838542 9.121279 8.586564 9.751117 9.268642 2.448302 2.446227 9.834942 1.414535 1.416399 0.000000 2.880948 2.852902 4.838854 3.087497 3.072446 1.107479 2.161767 2.164616 2.150179 3.510176 4.463686 4.708924 6.067865 5.083876 5.514077 6.486922 6.829669 6.478594 7.220878 7.254797 7.880081 8.498643 8.789715 0.000000 4.157363 3.023596 2.677167 4.370051 4.034249 2.169329 1.103748 3.510731 2.837163 2.177676 5.713092 2.773733 4.209084 6.509552 6.520156 7.859700 7.874263 4.967668 5.159363 8.474038 6.346528 6.495570 7.004811 2.460656 0.000000 2.943991 4.219347 2.736816 4.073093 4.342715 2.169812 1.103722 2.834292 3.519677 2.175307 5.262857 2.800322 4.221437 5.700011 6.331138 7.038479 7.560259 4.953301 5.189995 7.877650 6.332542 6.517431 7.007411 2.450909 1.775274 0.000000 3.051858 4.390896 3.155081 3.322879 3.667378 2.848240 2.190032 2.763591 3.513100 1.109025 4.085856 2.159752 2.852070 4.688844 4.815537 5.800944 5.912021 2.900594 4.194254 6.349380 4.244528 5.213460 5.235919 3.835228 3.100964 2.527905 0.000000 4.211049 3.226867 3.144845 3.630192 3.240177 2.824149 2.192904 3.420091 2.787476 1.109434 4.598174 2.157281 2.857485 5.599871 5.002125 6.726986 6.251306 2.925397 4.188841 7.023376 4.266026 5.212573 5.246001 3.827526 2.557494 3.101466 1.776352 0.000000 4.410888 2.707170 6.878239 2.123907 1.022587 3.311211 4.498161 3.247501 2.143830 4.599736 2.717263 6.069492 6.783007 4.067263 2.673219 5.024921 3.996014 6.391625 8.169173 5.009764 7.495724 9.057334 8.763171 3.904403 4.922803 5.352119 4.592068 4.026351 0.000000 2.301196 6.131125 7.389824 2.688246 4.104096 4.303855 5.227556 2.780259 4.895461 5.385989 2.179983 6.680092 7.372115 1.091484 3.448880 2.182011 3.924265 7.043381 8.670480 3.451260 8.089889 9.538665 9.281898 4.696217 6.241554 5.210199 4.597429 5.702459 4.583961 0.000000 4.928978 4.590808 7.631589 2.718834 2.544969 4.700731 5.624326 4.078069 3.883790 5.208607 2.196042 6.577978 6.888406 3.460663 1.094903 3.916031 2.167088 6.094460 8.286436 3.436538 6.921835 8.911262 8.309596 5.515524 6.277394 6.382740 4.822632 4.619738 2.139605 4.362084 0.000000 4.739041 8.152706 9.484433 4.623839 5.878530 6.653178 7.537717 5.142738 6.971244 7.400395 3.431376 8.619794 9.000650 2.162779 3.917455 1.095358 3.434088 8.360414 10.273582 2.179782 9.117268 10.897288 10.371087 7.129629 8.570107 7.576470 6.475000 7.571198 6.045750 2.500735 5.011264 0.000000 6.429952 7.054587 9.678987 4.632499 4.908224 6.904647 7.813057 5.935286 6.290001 7.277714 3.438459 8.550248 8.627236 3.928199 2.168162 3.435667 1.095377 7.603960 9.971160 2.179576 8.131837 10.378392 9.542790 7.676127 8.589374 8.420023 6.645804 6.800571 4.472623 5.019559 2.479717 4.345228 0.000000 5.190959 5.449885 4.061044 4.772172 4.778131 4.820871 4.159412 4.776846 4.876820 2.640738 5.136105 2.804210 2.190354 5.905384 5.262273 6.672883 6.127562 1.095000 3.449572 6.788102 2.167488 3.923739 3.434840 5.891449 4.725695 4.692247 2.345722 2.390161 5.410613 6.160114 5.008361 7.435268 6.538765 0.000000 7.283969 7.352300 2.465186 7.858917 7.799121 6.567154 5.082435 7.147497 7.133832 4.199554 8.687800 2.673716 2.164304 9.274774 9.212196 10.285029 10.238550 3.432829 1.095147 10.746418 3.921160 2.189174 3.448867 7.220802 5.031804 5.081688 4.635058 4.620847 8.641185 9.098498 8.977835 10.865215 10.779697 4.341743 0.000000 6.379911 8.536024 10.485728 5.356172 6.196901 7.689533 8.603854 6.358277 7.528246 8.191408 3.930267 9.431879 9.564596 3.449510 3.444922 2.183689 2.180824 8.624719 10.870038 1.094749 9.157592 11.296638 10.510478 8.340008 9.552302 8.923788 7.332000 8.033482 6.020008 4.355345 4.338130 2.516735 2.516257 7.617461 11.631197 0.000000 7.475807 7.728609 5.837454 7.039314 7.044368 7.312021 6.588310 7.179133 7.270728 5.049737 7.101758 4.737968 3.449033 7.751085 6.924893 8.191243 7.433486 2.175890 3.921753 8.057720 1.095437 3.443489 2.179217 8.382990 7.063103 7.036672 4.742132 4.771071 7.511406 8.123384 6.647389 8.873964 7.585478 2.492022 5.016580 8.653535 0.000000 9.081313 9.195814 4.889791 9.433913 9.384710 8.592399 7.234416 8.959840 8.968889 6.038006 9.998430 4.685553 3.449162 10.568100 10.272247 11.348444 11.086453 3.924201 2.173956 11.607238 3.443281 1.095392 2.181065 9.394428 7.299696 7.330488 6.225086 6.219500 10.113649 10.550577 10.003821 11.915128 11.459673 5.019120 2.527783 12.349938 4.348375 0.000000 9.150963 9.341229 6.154581 9.095394 9.072325 8.880554 7.811978 8.964156 9.015585 6.348950 9.341566 5.436970 3.934346 9.925857 9.320672 10.451704 9.895420 3.440549 3.439035 10.451567 2.179747 2.182387 1.095804 9.857917 8.092055 8.092618 6.258241 6.269066 9.642625 10.135707 9.038158 11.050089 10.088777 4.336837 4.358122 11.049659 2.509488 2.513128 0.000000 C18H16N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,14,15,7,10,13,11,6,12,9,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:39O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s6;s7;s7;s10;s10;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576398 0.1370744 0.1144641 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= 75222 LenC2= 12211 LenP2D= 38350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.93D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.85534866216 -1027.95864404152 0.896704620643 -1028.88070969431 -0.922065652790 -1029.32490905806 -0.444199363756 -1029.32140966013 0.003499397927 -1029.34516913237 -0.023759472236 -1029.36217400207 -0.017004869698 -1029.36250967981 -0.000335677737 -1029.36252580908 -0.000016129273 -1029.36253330568 -0.000007496606 -1029.36259849461 -0.000065188927 -1029.36259775306 0.000000741553 -1029.36259896199 -0.000001208929 -1029.36259901426 -0.000000052269 -1029.36259907256 -0.000000058304 -1029.36259907602 -0.000000003456 -1029.36259907658 -0.000000000559 -1029.36259907660 -0.000000000024 -1029.36259907664 -0.000000000038 -1029.36259908 19 1.024365241996e+03 -5.907110116622e+03 2.099202710410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629102. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.97D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.46D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.44D-01 7.24D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.92D-04 1.75D-03. 92 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 8.78D-08 2.19D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 8.02D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.51D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.358 -36.927 239.323 -0.959 17.510 169.241 371.590 -97.228 479.900 -11.002 59.695 372.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3798.200S 2017-11-17T10:55:59.000+01:00 -18.76612 -18.76353 -18.75776 -14.10595 -14.08871 -10.02932 -10.02930 -9.99388 -9.97983 -9.94440 -9.93183 -9.92804 -9.92719 -9.92523 -9.92461 -9.92420 -9.92203 -9.92174 -9.92142 -9.91992 -9.91763 -9.91590 -9.91577 -1.00922 -0.97069 -0.95300 -0.94579 -0.82278 -0.79133 -0.77899 -0.76348 -0.71803 -0.70123 -0.69566 -0.68956 -0.67844 -0.62853 -0.58686 -0.58585 -0.56924 -0.55893 -0.54685 -0.54192 -0.51976 -0.49994 -0.47881 -0.47038 -0.46026 -0.45185 -0.42672 -0.42280 -0.41962 -0.41470 -0.41244 -0.40669 -0.39876 -0.39508 -0.38719 -0.38614 -0.37665 -0.37249 -0.36694 -0.35469 -0.34940 -0.33832 -0.33628 -0.32816 -0.32519 -0.32426 -0.32023 -0.30961 -0.30911 -0.29884 -0.25746 -0.24774 -0.24249 -0.24239 -0.23913 -0.22203 -0.20767 -0.20172 -0.09961 -0.07822 -0.06066 -0.05360 -0.05126 -0.02143 -0.01110 0.02025 0.05369 0.07076 0.07778 0.08120 0.08595 0.09627 0.09699 0.11029 0.11465 0.11978 0.12384 0.12809 0.13100 0.13616 0.14486 0.14799 0.15141 0.15244 0.15812 0.16673 0.17819 0.18628 0.18817 0.19646 0.20229 0.20703 0.20936 0.21143 0.21638 0.22752 0.23061 0.23735 0.25362 0.25752 0.26080 0.26248 0.26592 0.27364 0.27761 0.28438 0.29151 0.30475 0.31069 0.31608 0.31784 0.32587 0.33130 0.33648 0.33719 0.34142 0.34722 0.35212 0.35621 0.35925 0.36100 0.36262 0.36522 0.37498 0.37927 0.38224 0.38923 0.39298 0.39525 0.39768 0.40405 0.40628 0.41314 0.41973 0.42605 0.43717 0.44347 0.44993 0.45554 0.46248 0.46805 0.47382 0.47756 0.48216 0.49396 0.50014 0.50586 0.51560 0.52585 0.55202 0.55727 0.56471 0.58369 0.59318 0.60300 0.60470 0.60790 0.61629 0.63013 0.63831 0.64894 0.65512 0.67620 0.69374 0.69967 0.72274 0.74999 0.77048 0.77374 0.79036 0.80174 0.80724 0.81395 0.82156 0.83419 0.85941 0.88500 0.88775 0.89465 0.90669 0.91598 0.92157 0.93234 0.93722 0.94749 0.95961 0.96825 0.97356 0.98867 1.01494 1.02472 1.03758 1.04628 1.07299 1.10832 1.11366 1.12178 1.14551 1.15648 1.17120 1.20376 1.21886 1.22934 1.28967 1.29020 1.30224 1.30726 1.37247 1.38875 1.44948 1.45497 1.48073 1.48653 1.65510 1.69526 1.72325 22.26911 22.29742 22.43836 22.45800 22.49456 22.53159 22.53718 22.54051 22.58138 22.59898 22.61248 22.63974 22.65632 22.66717 22.67784 22.68602 22.75086 22.76487 31.42965 31.47685 41.52998 41.54363 41.55448 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.219540 -0.219335 -0.216071 -0.201994 -0.331914 -0.360092 -0.398109 0.135753 0.161393 -0.526380 0.478114 0.130875 0.278189 -0.350535 -0.411197 -0.213205 -0.204114 -0.339473 -0.343364 -0.249092 -0.246525 -0.229136 -0.222848 0.290384 0.257376 0.252842 0.253641 0.250051 0.339350 0.298199 0.233688 0.233463 0.231862 0.245300 0.277974 0.235310 0.230801 0.234368 0.233993 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 O O O N N C C C C C C C C C C C C C C C C C C -0.219540 -0.219335 -0.216071 -0.201994 0.007436 -0.069708 0.112108 0.135753 0.161393 -0.022688 0.478114 0.130875 0.278189 -0.052336 -0.177509 0.020258 0.027748 -0.094173 -0.065390 -0.013782 -0.015724 0.005232 0.011145 0.00000 -9.98431883e-01 1.98085982e+00 7.30404325e-01 2.31357568e+02 -3.69266900e+01 2.39322660e+02 -9.58565397e-01 1.75099332e+01 1.69241128e+02 -5.6550 -5.0547 -0.0005 0.0006 0.0008 7.6609 12.2752 17.5111 27.7953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6785 17.4821 27.7790 44.4082 58.9932 66.3014 82.7365 104.0845 131.9600 137.2411 159.7655 205.8317 219.0281 239.5503 287.3726 302.9153 313.9751 360.6131 381.1098 395.5858 399.7830 405.2032 416.6065 456.0968 478.9133 517.1860 562.5198 571.9602 581.6763 612.8996 613.4033 634.1130 639.8617 662.0684 693.2461 695.8661 712.6669 752.5351 762.1568 780.5993 791.8048 819.5906 835.7650 856.4135 858.3009 899.5273 910.9643 944.3366 971.5128 972.3488 983.8445 989.8197 990.8539 996.5666 1009.9471 1016.5245 1027.1098 1035.9063 1039.1902 1078.7255 1085.5341 1097.7516 1126.1711 1162.8554 1173.1077 1176.8627 1183.8203 1189.8143 1191.9057 1198.8931 1229.9926 1232.2863 1259.6916 1283.3357 1302.6194 1308.3052 1321.1740 1334.2551 1363.6262 1377.1904 1387.9573 1404.3331 1434.6127 1437.2110 1449.4318 1454.2356 1479.8427 1487.5008 1570.9556 1588.8214 1599.4901 1609.8555 1613.1137 1631.6883 1679.0877 2968.2753 3011.8680 3019.8605 3032.1010 3094.4803 3129.0400 3133.2509 3138.6835 3142.4517 3149.9421 3154.2490 3159.0424 3169.6974 3170.4764 3195.9209 3543.1772 6.1050 5.0198 4.7317 4.6623 6.3119 6.6354 8.4320 2.7084 5.2419 7.0355 3.5630 2.7085 6.1101 5.2901 7.9106 7.7314 4.9077 6.5256 2.9075 5.4586 2.7987 3.0204 3.2351 2.5253 3.9434 2.5969 5.8817 2.4008 4.9231 6.3904 6.4402 6.4495 6.3260 4.7170 2.1096 1.8092 4.5763 1.6675 1.7009 5.1675 1.9700 4.4376 1.2764 2.1631 1.6801 2.4999 1.5392 1.4376 2.3521 1.8940 5.7040 6.1039 1.3882 1.3257 1.3664 3.0799 2.2003 1.9827 2.0558 2.2622 1.6040 2.2327 2.9795 1.3720 1.0855 1.0532 1.4345 1.1931 2.8250 1.1409 1.6794 1.9759 5.5979 2.4910 1.1780 1.6102 1.4091 1.3288 1.6086 4.7258 9.3555 2.6502 1.3416 1.6785 2.3908 1.0965 2.1981 2.3946 6.7536 6.3540 6.8152 5.9650 6.5376 11.2946 9.7470 1.0597 1.0798 1.0985 1.0627 1.1037 1.0851 1.0853 1.0880 1.0890 1.0924 1.0943 1.0961 1.1013 1.0999 1.0956 1.0804 0.0005 0.0009 0.0022 0.0054 0.0129 0.0172 0.0340 0.0173 0.0538 0.0781 0.0536 0.0676 0.1727 0.1789 0.3849 0.4180 0.2851 0.5000 0.2488 0.5033 0.2635 0.2922 0.3308 0.3095 0.5329 0.4093 1.0966 0.4627 0.9814 1.4143 1.4277 1.5280 1.5260 1.2182 0.5973 0.5162 1.3694 0.5564 0.5821 1.8552 0.7277 1.7563 0.5253 0.9348 0.7292 1.1918 0.7526 0.7553 1.3080 1.0551 3.2530 3.5235 0.8030 0.7757 0.8211 1.8751 1.3676 1.2536 1.3080 1.5510 1.1136 1.5852 2.2264 1.0931 0.8801 0.8594 1.1844 0.9952 2.3646 0.9662 1.4970 1.7678 5.2336 2.4171 1.1777 1.6239 1.4492 1.3937 1.7623 5.2810 10.6186 3.0794 1.6268 2.0428 2.9593 1.3662 2.8362 3.1217 9.8200 9.4503 10.2729 9.1083 10.0229 17.7172 16.1908 5.5009 5.7713 5.9024 5.7564 6.2272 6.2593 6.2773 6.3150 6.3358 6.3859 6.4150 6.4448 6.5194 6.5141 6.5932 7.9910 0.3411 0.7754 0.2494 0.6843 0.5471 1.2789 7.5486 2.6484 0.1968 1.4959 0.2199 2.6980 1.2834 11.5747 18.4900 3.3697 1.6468 4.9055 25.0773 20.3441 0.0722 0.6213 1.4573 89.5966 16.8021 12.3442 9.5409 5.7901 16.6966 1.2382 0.3339 6.8065 4.8827 5.4673 32.0361 44.7857 16.1913 43.6622 86.4610 16.5044 6.8308 8.6631 0.7345 7.1399 4.0875 0.1749 9.7087 1.6350 18.8764 8.1380 0.5614 2.9538 0.6431 0.9426 0.7144 15.1101 1.0187 21.2069 0.8014 9.1879 6.6827 13.5080 4.7807 1.1536 6.8376 0.4858 42.5756 3.8724 21.3527 6.9553 21.9579 67.7439 182.1920 183.6430 5.0598 82.0471 55.3950 3.2067 30.9473 34.2533 2.2808 36.8169 8.5727 24.0206 6.7445 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