Gaussian 09 GINC-KIMIK2031 CBGUSER 000102958 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1494999999998 0 1 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9588.inp" -scrdir="/scratch/" chk=000102958.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102958 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 16 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 (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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 11 13 10 13 20 36 20 8 13 25 10 14 26 9 10 21 22 23 24 12 27 28 15 16 20 29 30 17 31 18 32 19 33 19 34 35 1.432 1.3665 1.2293 1.2267 1.3534 0.9809 1.2248 1.4392 1.3821 1.0159 1.3879 1.4443 1.0157 1.5208 1.5229 1.0967 1.0961 1.0951 1.0951 1.5005 1.0973 1.0972 1.3904 1.3905 1.507 1.0941 1.0935 1.3949 1.0865 1.3949 1.0865 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 20 8 8 13 10 10 14 6 6 6 9 9 10 8 8 8 22 22 23 2 2 7 1 1 1 12 12 27 11 11 15 1 1 3 7 7 7 20 20 29 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 36 13 25 25 14 26 26 9 10 21 10 21 21 22 23 24 23 24 24 7 8 8 12 27 28 27 28 28 15 16 16 3 6 6 20 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 5 14 14 115.8498 111.9873 123.9035 118.4703 117.5452 122.6669 119.5928 117.7401 111.3294 107.9908 107.942 110.9397 109.2784 109.2888 111.2785 110.9807 110.8842 107.5461 107.7024 108.3011 124.8113 123.0745 112.0834 109.0485 109.7102 109.7086 110.2134 110.2167 107.9308 119.6773 119.6832 120.6394 124.5806 109.873 125.5464 112.921 109.2976 107.2214 108.592 108.6085 110.1848 119.6828 120.9332 119.3839 119.6743 120.9409 119.3847 119.9976 120.0079 119.9944 120.0029 120.0067 119.9904 120.003 119.9961 120.001 123.2084 113.5645 123.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 36 36 13 13 13 25 25 25 8 8 25 25 14 14 26 26 10 10 10 26 26 26 6 6 6 10 10 10 21 21 21 6 6 9 9 21 21 1 1 27 27 28 28 11 11 16 16 11 11 15 15 7 7 29 29 30 30 12 12 31 31 12 12 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 20 20 8 8 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 27 28 3 6 5 14 9 10 21 9 10 21 1 3 1 3 2 8 2 8 20 29 30 20 29 30 22 23 24 22 23 24 22 23 24 2 7 2 7 2 7 15 16 15 16 15 16 17 31 17 31 18 32 18 32 4 5 4 5 4 5 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 179.9934 -59.211 59.1947 0.0112 -179.9964 0.0516 179.9775 150.2995 -87.682 30.3663 -33.0588 88.9596 -152.992 179.9978 -0.0098 3.3274 -176.6803 -0.0072 178.0224 179.8178 -2.1526 90.0022 -30.9835 -150.4083 -89.8258 149.1885 29.7637 61.1911 -179.0832 -58.6674 -59.1031 60.6226 -178.9617 -179.6699 -59.9442 60.4716 -34.0712 147.8593 88.187 -89.8824 -151.2524 30.6782 -89.9802 89.9961 149.5327 -30.491 30.5069 -149.5168 179.9897 0.1264 0.0137 -179.8496 -179.9849 -0.1172 -0.0089 179.8589 0.5627 -179.5113 121.9486 -58.1255 -118.224 61.7019 -0.0092 -179.9657 179.8563 -0.1003 -0.0005 179.9691 -179.8703 0.0993 -0.0001 -179.979 179.9565 -0.0224 0.0049 179.9839 -179.9647 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9494 LenP2D= 29802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00152 0.00222 0.00342 0.00411 0.00560 0.00690 0.01210 0.01403 0.01627 0.01934 0.02034 0.02147 0.02160 0.02162 0.02179 0.02191 0.02207 0.02214 0.02349 0.02443 0.03180 0.03721 0.04644 0.04851 0.05474 0.05534 0.05731 0.05763 0.06310 0.06631 0.06825 0.07062 0.07641 0.10346 0.11811 0.13168 0.13730 0.15348 0.15485 0.15732 0.15831 0.15906 0.15993 0.16009 0.16031 0.16148 0.16202 0.16217 0.18303 0.19630 0.21646 0.21911 0.22042 0.22074 0.23030 0.23492 0.24120 0.24644 0.25019 0.25342 0.25978 0.26173 0.28117 0.28635 0.30255 0.31733 0.32262 0.33425 0.33954 0.34035 0.34105 0.34262 0.34285 0.34333 0.34376 0.34795 0.35193 0.35261 0.35276 0.35280 0.35363 0.36202 0.39897 0.41883 0.42529 0.43040 0.44604 0.45125 0.45524 0.46473 0.47172 0.47478 0.48056 0.49223 0.51103 0.52988 0.54431 0.58986 0.85683 0.88051 0.92449 RFO step: Lambda=-1.07980274D-08. 1 2 3 0.00203390 0.00000161 0.00000000 0.00000092 0.00000004 0.00000004 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 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 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 2.84686 2.63735 2.39548 2.40317 2.64317 1.88213 2.36109 2.79821 2.58923 1.93018 2.61302 2.74976 1.95298 2.89798 2.94815 2.09122 2.08606 2.08233 2.08601 2.85868 2.08521 2.08112 2.67927 2.68255 2.88812 2.09340 2.08772 2.66995 2.07326 2.66833 2.07085 2.67266 2.07049 2.67434 2.07055 2.07092 2.02005 1.89939 2.12951 2.08287 2.06929 2.11028 2.05357 2.09809 1.92381 1.92998 1.86014 1.93932 1.92830 1.88026 1.93398 1.91948 1.92820 1.86361 1.91667 1.90057 2.15675 2.14678 1.97966 1.94904 1.87606 1.79394 1.95176 1.95329 1.93238 2.10144 2.10069 2.08105 2.17460 1.93280 2.17577 2.02017 1.87298 1.95034 1.87290 1.86599 1.87536 2.10362 2.08665 2.09291 2.09913 2.07747 2.10652 2.09336 2.09460 2.09522 2.09746 2.09207 2.09365 2.09176 2.09514 2.09628 2.13907 1.97160 2.17245 -1.60349 0.54336 2.58298 -0.01972 3.12684 0.02355 -3.10612 2.73120 -1.40071 0.63819 -0.47050 1.68078 -2.56350 -3.11433 0.03224 0.08692 -3.04970 0.09962 -3.04566 3.02170 -0.12359 1.83977 -0.25041 -2.30205 -1.07675 3.11626 1.06462 1.13865 -3.08816 -0.98964 -1.00717 1.04921 -3.13546 -3.09322 -1.03685 1.06167 -1.91659 1.22867 0.22568 -2.91225 2.34017 -0.79775 -1.64711 1.49906 2.53295 -0.60407 0.35333 -2.78369 -3.13964 0.00292 -0.00257 3.13999 3.14080 -0.01253 0.00373 3.13359 -0.25846 2.89532 1.83176 -1.29765 -2.44380 0.70998 0.00089 3.13923 3.14151 -0.00334 -0.00323 -3.14069 -3.13289 0.01284 -0.00034 3.13892 -3.13868 0.00058 0.00151 -3.13775 3.13897 -0.00029 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00009 -0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00006 0.00006 -0.00002 0.00011 0.00004 -0.00005 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00007 -0.00002 -0.00008 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00004 -0.00006 0.00006 -0.00007 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00092 0.00101 0.00093 -0.00063 -0.00058 -0.00005 0.00009 0.00011 0.00010 0.00015 0.00059 0.00058 0.00063 0.00017 0.00022 -0.00030 -0.00025 -0.00036 -0.00045 -0.00030 -0.00039 0.00123 0.00120 0.00125 0.00118 0.00115 0.00121 -0.00012 -0.00012 -0.00012 -0.00021 -0.00021 -0.00021 -0.00011 -0.00010 -0.00011 -0.00011 -0.00002 -0.00009 0.00000 -0.00020 -0.00011 0.00107 0.00115 0.00102 0.00109 0.00102 0.00110 0.00009 0.00009 0.00001 0.00001 -0.00013 -0.00023 -0.00005 -0.00016 -0.00094 -0.00080 -0.00096 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0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00003 0.00003 -0.00008 0.00004 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00010 -0.00012 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00097 0.00106 0.00099 -0.00070 -0.00068 -0.00014 -0.00003 0.00021 0.00021 0.00026 0.00094 0.00094 0.00100 0.00041 0.00043 -0.00031 -0.00030 -0.00042 -0.00054 -0.00017 -0.00030 0.00132 0.00128 0.00136 0.00109 0.00105 0.00113 0.00004 0.00003 0.00003 -0.00009 -0.00011 -0.00010 -0.00001 -0.00002 -0.00001 -0.00035 -0.00023 -0.00037 -0.00025 -0.00044 -0.00032 0.00122 0.00138 0.00112 0.00129 0.00114 0.00130 0.00017 0.00017 0.00001 0.00001 -0.00019 -0.00036 -0.00003 -0.00020 -0.00113 -0.00102 -0.00118 -0.00107 -0.00118 -0.00108 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00019 0.00019 -0.00004 -0.00006 -0.00005 -0.00008 0.00002 0.00004 0.00002 0.00005 2.84697 2.63729 2.39546 2.40314 2.64315 1.88212 2.36109 2.79824 2.58926 1.93018 2.61303 2.74978 1.95301 2.89798 2.94817 2.09122 2.08606 2.08232 2.08602 2.85865 2.08520 2.08110 2.67928 2.68252 2.88804 2.09341 2.08773 2.66995 2.07325 2.66833 2.07084 2.67267 2.07049 2.67434 2.07055 2.07092 2.02007 1.89940 2.12953 2.08285 2.06932 2.11030 2.05351 2.09818 1.92372 1.93016 1.86015 1.93927 1.92829 1.88022 1.93397 1.91949 1.92823 1.86360 1.91667 1.90056 2.15678 2.14671 1.97969 1.94907 1.87609 1.79385 1.95181 1.95330 1.93234 2.10142 2.10070 2.08105 2.17461 1.93282 2.17574 2.02027 1.87286 1.95035 1.87295 1.86596 1.87535 2.10361 2.08665 2.09292 2.09914 2.07751 2.10647 2.09335 2.09461 2.09522 2.09744 2.09209 2.09364 2.09177 2.09514 2.09627 2.13907 1.97161 2.17243 -1.60252 0.54442 2.58397 -0.02042 3.12617 0.02342 -3.10615 2.73141 -1.40050 0.63846 -0.46955 1.68172 -2.56250 -3.11391 0.03267 0.08660 -3.04999 0.09920 -3.04621 3.02152 -0.12388 1.84109 -0.24913 -2.30069 -1.07565 3.11731 1.06576 1.13870 -3.08813 -0.98960 -1.00726 1.04910 -3.13556 -3.09323 -1.03687 1.06166 -1.91694 1.22844 0.22530 -2.91250 2.33973 -0.79807 -1.64589 1.50044 2.53407 -0.60278 0.35447 -2.78238 -3.13947 0.00310 -0.00257 3.14000 3.14061 -0.01289 0.00371 3.13339 -0.25959 2.89429 1.83058 -1.29872 -2.44498 0.70890 0.00092 3.13927 3.14153 -0.00330 -0.00321 -3.14068 -3.13269 0.01303 -0.00038 3.13886 -3.13873 0.00050 0.00153 -3.13771 3.13899 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.009229 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.063060e-08 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 11 13 10 13 20 36 20 8 13 25 10 14 26 9 10 21 22 23 24 12 27 28 15 16 20 29 30 17 31 18 32 19 33 19 34 35 1.5065 1.3956 1.2676 1.2717 1.3987 0.996 1.2494 1.4807 1.3702 1.0214 1.3827 1.4551 1.0335 1.5335 1.5601 1.1066 1.1039 1.1019 1.1039 1.5127 1.1034 1.1013 1.4178 1.4195 1.5283 1.1078 1.1048 1.4129 1.0971 1.412 1.0958 1.4143 1.0957 1.4152 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 20 8 8 13 10 10 14 6 6 6 9 9 10 8 8 8 22 22 23 2 2 7 1 1 1 12 12 27 11 11 15 1 1 3 7 7 7 20 20 29 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 36 13 25 25 14 26 26 9 10 21 10 21 21 22 23 24 23 24 24 7 8 8 12 27 28 27 28 28 15 16 16 3 6 6 20 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 5 14 14 115.7402 108.8271 122.0117 119.3399 118.5613 120.9103 117.6612 120.2118 110.226 110.5799 106.5783 111.1151 110.4835 107.7309 110.8087 109.9782 110.4777 106.777 109.8172 108.8946 123.5725 123.0012 113.4259 111.6716 107.4903 102.7851 111.8279 111.9155 110.7173 120.4038 120.3605 119.2352 124.5952 110.7415 124.6626 115.7472 107.3138 111.7465 107.3091 106.9134 107.4504 120.5283 119.5565 119.9151 120.2714 119.0304 120.6948 119.9404 120.012 120.0473 120.1754 119.8668 119.9574 119.849 120.0428 120.1081 122.5597 112.9645 124.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 36 36 13 13 13 25 25 25 8 8 25 25 14 14 26 26 10 10 10 26 26 26 6 6 6 10 10 10 21 21 21 6 6 9 9 21 21 1 1 27 27 28 28 11 11 16 16 11 11 15 15 7 7 29 29 30 30 12 12 31 31 12 12 32 32 15 15 33 33 16 16 34 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 13 13 20 20 8 8 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 27 28 3 6 5 14 9 10 21 9 10 21 1 3 1 3 2 8 2 8 20 29 30 20 29 30 22 23 24 22 23 24 22 23 24 2 7 2 7 2 7 15 16 15 16 15 16 17 31 17 31 18 32 18 32 4 5 4 5 4 5 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -91.8731 31.132 147.9938 -1.13 179.155 1.3495 -177.9677 156.4862 -80.2545 36.5659 -26.9575 96.3017 -146.8778 -178.4379 1.8473 4.98 -174.7348 5.7078 -174.5037 173.1306 -7.0809 105.4109 -14.3474 -131.8975 -61.6931 178.5487 60.9985 65.24 -176.9384 -56.7021 -57.7066 60.115 -179.6487 -177.2286 -59.407 60.8293 -109.8123 70.3979 12.9304 -166.8594 134.0821 -45.7078 -94.3724 85.8899 145.1272 -34.6105 20.2442 -159.4935 -179.8879 0.1676 -0.1473 179.9082 179.9547 -0.7178 0.2139 179.5415 -14.8087 165.8894 104.9521 -74.3498 -140.0195 40.6786 0.0511 179.8646 179.9954 -0.1911 -0.1849 -179.9481 -179.5012 0.7357 -0.0197 179.8467 -179.8332 0.0333 0.0867 -179.7797 179.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345139 0.000000 2.296720 4.005802 0.000000 5.771569 3.588377 4.071829 0.000000 7.706361 4.494731 6.253815 2.268888 0.000000 2.249802 2.749469 2.320881 4.771476 6.513077 0.000000 5.438052 2.320650 4.095077 2.612119 3.613355 3.564519 0.000000 3.628812 2.423579 2.904751 4.224699 5.793643 1.439247 2.415581 0.000000 4.626117 3.237088 4.285921 5.501466 6.774975 2.444705 3.219177 1.520812 0.000000 4.326470 1.229262 3.487491 3.228839 4.450983 2.396823 1.387931 1.522938 2.507527 0.000000 1.432040 5.479913 2.701536 6.255610 8.285609 3.571526 6.428506 4.848248 5.954720 5.458057 0.000000 2.388503 6.468391 4.178310 7.594866 9.517452 4.628194 7.713752 6.017209 6.956906 6.623666 1.500531 0.000000 1.366486 3.547857 1.226716 4.670357 6.674252 1.382129 4.205749 2.490155 3.712429 3.234977 2.371595 3.653864 0.000000 6.530725 2.876694 5.197847 2.394471 2.407068 4.818357 1.444322 3.795714 4.511914 2.485241 7.436037 8.690621 5.373715 0.000000 3.216595 6.670166 5.008489 7.879268 9.606215 5.325270 8.184546 6.707926 7.680629 7.056852 2.500154 1.390402 4.456449 8.993943 0.000000 3.216848 7.480372 5.008699 8.731238 10.720992 5.325658 8.638639 6.708360 7.457035 7.536501 2.500271 1.390451 4.456766 9.729245 2.416011 0.000000 4.438782 7.837611 6.363136 9.235009 10.891480 6.509356 9.478497 7.922252 8.773781 8.297506 3.782030 2.408304 5.744705 10.278961 1.394929 2.789832 0.000000 4.438841 8.537607 6.363211 9.971711 11.886212 6.509553 9.873144 7.922505 8.578612 8.708971 3.782004 2.408201 5.744842 10.928024 2.789653 1.394881 2.415925 0.000000 4.937658 8.696345 6.941983 10.196051 11.963411 7.026990 10.251155 8.464379 9.180322 9.048236 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85940 0.94562 0.86277 1.02932 1.21517 1.22309 0.19630 0.38658 0.41186 1.13246 0.85923 0.97284 0.83605 1.24010 1.11159 1.05249 0.41557 0.35518 0.24748 1.13244 0.85927 0.96953 0.83915 1.24143 1.10779 1.06407 0.40962 0.36762 0.27948 1.13229 0.85944 0.95421 0.86205 1.17173 1.13635 1.16808 0.37287 0.32842 0.39159 1.13249 0.85920 0.97502 0.83999 1.11695 1.16028 1.11961 0.33910 0.29429 0.38900 1.15905 0.83125 0.81904 0.68985 0.97951 1.11992 1.04786 0.14280 0.34077 0.23576 1.15912 0.83117 0.82351 0.69180 0.99873 1.08894 1.03936 0.15031 0.34571 0.23190 1.17425 0.81410 0.73214 0.57710 0.79198 0.89546 0.95475 0.05809 0.05617 0.17831 1.17419 0.81427 0.72615 0.68879 0.93592 0.86622 0.93162 0.23667 0.13320 0.20829 1.17451 0.81403 0.79308 0.19421 0.84568 0.82146 0.83459 0.07223 0.09914 0.07039 1.17429 0.81412 0.74367 0.67435 0.85153 0.88668 0.89935 0.07070 0.16769 0.14370 1.17432 0.81391 0.75807 0.35703 0.89850 0.87220 0.84868 -0.14976 -0.05317 -0.00635 1.17442 0.81436 0.79986 0.10270 0.82649 0.83176 0.85411 0.09227 0.11915 0.10655 1.17420 0.81424 0.73813 0.62688 0.88324 0.83929 0.97085 0.13622 0.06772 0.21181 1.17436 0.81401 0.75522 0.53100 0.92276 0.86975 0.84075 0.15118 0.19239 0.15091 1.17436 0.81401 0.75498 0.52938 0.91265 0.86580 0.85513 0.06150 0.20473 0.23284 1.17438 0.81411 0.75684 0.50148 0.90783 0.86711 0.85037 -0.00566 0.16257 0.20217 1.17438 0.81412 0.75669 0.50093 0.91981 0.86567 0.83999 0.09605 0.15112 0.11304 1.17439 0.81414 0.75701 0.51243 0.92707 0.85454 0.84207 0.14298 0.07590 0.13755 1.17459 0.81403 0.81529 0.17813 0.77938 0.92413 0.76150 0.10466 0.10465 0.13756 0.51655 0.22570 0.51170 0.25220 0.51290 0.26252 0.51178 0.24261 0.49172 0.17873 0.49899 0.18816 0.51710 0.25835 0.51674 0.25585 0.50497 0.20407 0.51272 0.23405 0.51979 0.23526 0.52024 0.23815 0.52051 0.24606 0.52068 0.24702 0.52038 0.24459 0.47582 0.13551 -0.2864 -3.4572 1.6413 3.8377 -103.3570 -106.9639 -120.5498 -17.2740 10.8567 0.4075 6.9332 3.3263 -10.2596 -17.2740 10.8567 0.4075 -96.9367 0.7715 1.2336 -18.3737 -108.1043 28.1537 -7.7510 7.9971 9.9582 33.4254 -9942.2160 -1474.1075 -620.0030 -498.8168 341.8507 -50.1170 43.2708 15.2681 -1.7996 -2155.8450 -1759.1179 -310.5034 -48.5151 88.5099 19.0796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398837 0.000000 2.362287 4.610701 0.000000 4.246772 3.913971 3.757924 0.000000 6.460791 4.856692 5.452335 2.323466 0.000000 2.275862 3.424832 2.340206 4.027982 6.040626 0.000000 4.414733 2.336124 2.875746 2.726883 3.690600 3.044662 0.000000 3.684474 2.488985 2.886222 4.362633 5.963643 1.480747 2.461941 0.000000 4.693010 2.840564 4.321409 5.615564 7.174986 2.472754 3.778781 1.533547 0.000000 4.426439 1.267632 3.374060 3.444968 4.672036 2.500115 1.382750 1.560095 2.551355 0.000000 1.506493 6.614399 2.789321 4.722678 6.762410 3.658887 5.233829 4.946443 6.084844 5.563484 0.000000 2.498219 7.633728 3.464270 6.130648 8.093618 4.428608 6.237694 5.629225 6.639516 6.512045 1.512749 0.000000 1.395626 4.348400 1.271704 3.767075 5.808271 1.370159 3.197461 2.494176 3.738848 3.240528 2.458351 3.287520 0.000000 5.478541 2.840048 4.031017 2.441360 2.461398 4.352613 1.455110 3.838069 5.014906 2.469111 6.139259 7.278527 4.417757 0.000000 3.388449 8.713400 4.806711 7.251635 9.302090 5.388586 7.513046 6.680080 7.505519 7.659403 2.543520 1.417806 4.426108 8.565606 0.000000 3.313532 7.786661 3.331819 6.578253 8.332056 4.724319 6.204946 5.641951 6.691456 6.575310 2.544464 1.419546 3.571529 7.299461 2.447696 0.000000 4.622432 9.782424 5.765057 8.546408 10.544580 6.406478 8.567545 7.587538 8.314656 8.693041 3.843884 2.457943 5.497837 9.687517 1.412876 2.828882 0.000000 4.565128 8.964428 4.604833 7.981038 9.697841 5.855978 7.444548 6.688889 7.585171 7.752256 3.842002 2.455554 4.833551 8.586172 2.823848 1.412017 2.448564 0.000000 5.105448 9.896729 5.683266 8.867350 10.723077 6.609947 8.538958 7.592698 8.351943 8.735531 4.351704 2.838957 5.668345 9.698072 2.447683 2.450604 1.414313 1.415201 0.000000 5.378666 3.813083 4.351585 1.398707 1.249433 4.802284 2.526904 4.727162 5.965389 3.489348 5.837547 7.149373 4.636736 1.528326 8.370181 7.383562 9.600108 8.751266 9.770239 0.000000 3.936710 3.239716 2.589418 4.833867 6.266847 2.086222 2.615353 1.106627 2.182687 2.170273 4.988220 5.460338 2.619136 4.046806 6.595750 5.198907 7.370043 6.148613 7.175083 5.063164 0.000000 4.906181 2.688229 4.907514 5.552925 7.156487 2.781444 4.126083 2.184749 1.103893 2.786920 6.376069 7.077220 4.144856 5.190065 7.856296 7.324890 8.759982 8.284171 8.956382 5.983034 3.102602 0.000000 5.675663 2.862827 4.967534 6.156553 7.428093 3.426756 3.999812 2.172720 1.101921 2.792778 7.010291 7.535364 4.598416 5.122041 8.461906 7.446730 9.217065 8.292122 9.140639 6.273452 2.516326 1.770603 0.000000 4.668861 3.932224 4.534917 6.375377 8.077343 2.708370 4.616610 2.180540 1.103871 3.515170 6.035775 6.363001 3.874125 5.945609 7.097146 6.380165 7.769597 7.117850 7.780123 6.843896 2.534003 1.806473 1.794592 0.000000 2.389732 3.741809 3.230052 4.407281 6.536670 1.021405 3.830116 2.172105 2.624226 3.100066 3.892650 4.683634 2.063684 5.020857 5.423478 5.208467 6.475991 6.294416 6.860417 5.325502 2.962370 2.580813 3.696983 2.742039 0.000000 3.820356 3.231823 1.951926 2.874939 4.051549 2.819598 1.033471 2.539788 4.032937 2.075305 4.462658 5.372608 2.570643 2.167681 6.699871 5.246970 7.710052 6.484877 7.618830 2.913981 2.405564 4.530507 4.377708 4.675542 3.734922 0.000000 2.118092 6.425892 2.388204 4.167064 5.995474 3.857726 4.738401 4.946179 6.265492 5.328358 1.103444 2.178831 2.529286 5.502530 3.401834 2.730689 4.586954 4.111518 4.870527 5.148424 4.887739 6.618126 7.090502 6.361413 4.304444 3.898418 0.000000 2.053442 7.114160 3.740996 4.896929 6.975503 4.288263 5.886907 5.665717 6.730162 6.177530 1.101279 2.178263 3.252050 6.658295 2.677951 3.444538 4.078148 4.615996 4.870301 6.140533 5.862510 6.865233 7.709831 6.706870 4.310269 5.218656 1.813884 0.000000 6.145159 2.353480 4.885324 3.042604 2.858588 4.749532 2.074599 4.056131 4.954517 2.514039 6.967919 8.131112 5.091781 1.107778 9.369693 8.203965 10.507151 9.480095 10.558076 2.137851 4.426023 4.977250 4.930517 5.985956 5.290260 3.019403 6.428770 7.436877 0.000000 6.192413 3.693967 4.437373 3.255786 2.657946 5.147090 2.128164 4.532898 5.731980 3.273481 6.695403 7.734017 5.073042 1.104775 9.083232 7.584790 10.134463 8.814356 10.016297 2.130432 4.502045 6.042027 5.710488 6.625894 5.916364 2.578304 5.939407 7.289477 1.783736 0.000000 3.484549 8.859334 5.304480 7.249855 9.375274 5.593639 7.818845 6.990699 7.756127 7.899409 2.747021 2.179095 4.734945 8.804621 1.097122 3.441551 2.178535 3.920969 3.441554 8.474326 7.071818 7.957970 8.774937 7.385677 5.453726 7.090941 3.714569 2.444932 9.553534 9.416113 0.000000 3.340454 7.153038 2.600214 5.992039 7.576914 4.386123 5.400216 5.101788 6.283174 5.904346 2.738064 2.173886 3.192748 6.460559 3.436450 1.095848 3.924654 2.185043 3.447833 6.640810 4.544838 6.987095 6.939904 6.102457 5.053715 4.401779 2.538763 3.773926 7.399499 6.649943 4.340612 0.000000 5.448936 10.657966 6.790540 9.426456 11.473654 7.253122 9.551205 8.476954 9.104770 9.612781 4.720489 3.449241 6.426346 10.670414 2.178365 3.924535 1.095657 3.442219 2.180038 10.537094 8.319062 9.487151 10.035640 8.503792 7.210326 8.724023 5.530801 4.771260 11.462698 11.158049 2.508059 5.020302 0.000000 5.363622 9.294439 4.976004 8.502519 10.061936 6.374593 7.701799 7.006641 7.894024 8.059402 4.718940 3.447008 5.396732 8.840119 3.919535 2.176058 3.441498 1.095690 2.179898 9.132310 6.316594 8.696126 8.483617 7.422650 6.919977 6.726516 4.822788 5.575025 9.745320 8.950473 5.016657 2.517087 4.347810 0.000000 6.167343 10.843755 6.667124 9.939161 11.764019 7.570386 9.505748 8.485121 9.165049 9.680973 5.447584 3.934839 6.684309 10.687590 3.441035 3.443425 2.180176 2.181677 1.095884 10.811440 8.010658 9.807268 9.910598 8.520680 7.816161 8.580663 5.946066 5.946062 11.545622 10.967121 4.347047 4.354648 2.511576 2.512072 0.000000 4.644973 4.801035 4.461462 0.995979 2.395199 4.789398 3.717636 5.279308 6.498825 4.413102 4.927897 6.395699 4.424994 3.299409 7.427350 6.971347 8.767260 8.382712 9.189877 1.961501 5.771545 6.361257 7.088224 7.224575 5.055930 3.803271 4.372241 4.901844 3.838015 4.011683 7.320404 6.465976 9.596516 8.967242 10.274958 0.000000 0.5731278 0.1520573 0.1329371 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9866 LenP2D= 31091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.10D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.934738817393 -988.762888508404 0.171850308989 -989.245684913743 -0.482796405339 -989.218465092584 0.027219821160 -989.332106050742 -0.113640958159 -989.403080812075 -0.070974761333 -989.405124019903 -0.002043207828 -989.405354005636 -0.000229985733 -989.405381588865 -0.000027583229 -989.405342267065 0.000039321799 -989.405338411849 0.000003855217 -989.405342865492 -0.000004453643 -989.405342933439 -0.000000067948 -989.405342964095 -0.000000030656 -989.405342968460 -0.000000004365 -989.405342968723 -0.000000000262 -989.405342968781 -0.000000000058 -989.405342968791 -0.000000000010 -989.405342969 18 9.861242684430e+02 -5.281958242683e+03 1.822988015319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12661307e-01 -1.36015472e+00 6.45729496e-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 8 8 8 8 8 7 7 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 -0.008632980 -0.015972514 -0.025804445 -0.006713415 0.023115613 -0.039501522 0.018598487 0.020555889 0.040855968 -0.021164802 -0.011156516 0.015358232 0.027435233 0.031557378 -0.010390628 -0.021784622 -0.006906952 0.001029846 -0.002271797 -0.009483777 -0.008820933 -0.004637254 0.004453652 0.006682406 0.000508564 -0.007781061 -0.003496099 0.024018025 -0.016427618 0.038385519 -0.015711346 0.016716946 0.014184504 0.022030313 -0.002042444 0.008871646 0.014205979 -0.022985721 -0.028573310 -0.007629355 -0.009887909 0.006408309 0.000078899 0.009847486 -0.008368338 -0.007214888 -0.009170563 0.005289961 -0.001811435 0.008766455 -0.009020762 -0.008585917 -0.008710620 0.003599828 -0.011584172 0.000341457 -0.005519224 -0.000762829 -0.011515403 -0.005660703 0.000481375 0.001382731 0.006387829 -0.000568175 0.000592452 -0.006592616 0.005411262 -0.001604711 0.000753660 -0.003245905 -0.003436584 0.003654761 -0.002280212 0.000810371 -0.003842006 -0.003170470 0.000375663 0.004631624 0.001949819 -0.001586464 0.006100776 0.004439370 0.004608543 0.001483689 0.002257208 0.001731068 -0.005982239 0.010090260 0.002311094 -0.003200742 0.005932351 0.003353562 -0.000460463 0.003184093 -0.003725903 0.004873830 -0.001461505 0.004557876 -0.004597772 -0.004878478 -0.004210289 0.001780324 -0.006185849 0.000325056 -0.002775864 -0.000325831 0.011201757 0.002274953 0.040855968 0.012267547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.434381487113 -989.434414978852 -0.000033491739 -989.434414734895 0.000000243956 -989.434415122846 -0.000000387951 -989.434415165757 -0.000000042910 -989.434415177499 -0.000000011742 -989.434415177743 -0.000000000245 -989.434415177773 -0.000000000030 -989.434415177778 -0.000000000005 -989.434415178 9 9.848470723915e+02 -5.346967340393e+03 1.856103657921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820568 -18.810310 -18.774339 -18.761027 -18.739297 -14.045090 -14.026416 -10.058534 -10.046361 -10.002563 -9.965276 -9.964534 -9.956036 -9.923714 -9.916050 -9.915711 -9.915054 -9.913683 -9.911143 -9.899365 -1.026174 -1.017846 -0.952223 -0.945459 -0.935948 -0.869363 -0.849173 -0.786045 -0.726713 -0.705107 -0.686053 -0.682220 -0.639792 -0.599881 -0.572244 -0.561633 -0.555236 -0.537161 -0.532286 -0.503588 -0.490862 -0.468182 -0.456056 -0.448713 -0.430706 -0.425017 -0.422802 -0.418984 -0.411083 -0.404465 -0.400939 -0.382862 -0.377180 -0.371518 -0.367315 -0.356242 -0.354371 -0.343346 -0.340231 -0.337300 -0.334183 -0.322855 -0.318636 -0.316957 -0.302797 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85930 0.95038 0.89190 1.14175 1.10547 1.16865 0.35221 0.30186 0.37480 1.13252 0.85920 0.97317 0.85591 1.10881 1.15460 1.11439 0.27976 0.41325 0.37557 1.13247 0.85926 0.96293 0.87387 1.18307 1.19544 1.01708 0.44528 0.44527 0.23414 1.13238 0.85937 0.95669 0.88442 1.18197 1.10012 1.15868 0.41894 0.31718 0.39500 1.13255 0.85914 0.97858 0.85163 1.08359 1.16555 1.12323 0.33484 0.31582 0.38906 1.15911 0.83118 0.82247 0.70302 1.08888 1.05123 0.98352 0.33164 0.24251 0.15251 1.15916 0.83114 0.82469 0.71830 0.99461 1.05238 1.06889 0.16601 0.27765 0.27435 1.17434 0.81408 0.73044 0.60763 0.84330 0.83418 0.92042 0.07808 0.05057 0.15931 1.17421 0.81433 0.72373 0.70954 0.93647 0.87961 0.90585 0.20335 0.16955 0.20678 1.17458 0.81411 0.79227 0.23350 0.88711 0.79647 0.78581 0.04901 0.11394 0.08480 1.17441 0.81406 0.74317 0.71848 0.85977 0.79328 0.93769 0.09139 0.12663 0.22045 1.17439 0.81404 0.75859 0.36512 0.88945 0.81169 0.88807 -0.14964 0.12190 -0.14619 1.17451 0.81437 0.80139 0.12649 0.80050 0.81880 0.85109 0.09560 0.08798 0.07796 1.17422 0.81427 0.73255 0.65221 0.87134 0.84459 0.96156 0.13084 0.05886 0.20201 1.17441 0.81406 0.75499 0.54543 0.91176 0.80063 0.89284 0.05289 0.24088 0.20279 1.17441 0.81403 0.75512 0.56371 0.93482 0.78557 0.88596 0.11947 0.19064 0.14178 1.17442 0.81416 0.75604 0.52077 0.92273 0.79349 0.88778 0.09533 0.17713 0.08260 1.17442 0.81415 0.75612 0.52174 0.90725 0.79788 0.89849 -0.02794 0.22585 0.15931 1.17443 0.81417 0.75721 0.53180 0.92948 0.79106 0.87734 0.12553 0.19265 0.03810 1.17472 0.81400 0.81687 0.22725 0.75724 0.91328 0.74240 0.10806 0.10479 0.13573 0.51074 0.21912 0.50673 0.25617 0.50751 0.24950 0.50906 0.26654 0.48748 0.17817 0.47165 0.16497 0.50810 0.24753 0.51510 0.26257 0.49597 0.21672 0.50658 0.22967 0.51578 0.25132 0.51158 0.21677 0.51583 0.25552 0.51568 0.25520 0.51567 0.25341 0.47237 0.14506 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 O O O O O N N 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 -0.278715 -0.267167 -0.348812 -0.404738 -0.233991 -0.366077 -0.367174 -0.212340 -0.723408 0.268395 -0.479337 0.472593 0.351313 -0.442452 -0.390679 -0.365516 -0.224451 -0.227255 -0.231782 0.205664 0.270142 0.237107 0.242990 0.224402 0.334344 0.363383 0.244372 0.222331 0.287305 0.263741 0.232906 0.271646 0.228646 0.229117 0.230923 0.382574 0.00000 -1.80063381e+00 4.52633585e-03 -3.58453846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5768 0.0115 -0.9111 4.6666 -132.2771 -112.9176 -112.3138 -1.3263 1.5851 -8.3381 -13.1076 6.2519 6.8557 -1.3263 1.5851 -8.3381 -256.3399 30.1104 -17.5698 -32.8622 -7.9200 -5.5852 -22.1897 2.7987 -28.9178 -15.8311 -8193.3308 -1689.6294 -714.7130 231.6044 -86.4601 281.2187 -223.1083 -99.0380 -173.9551 -1915.0760 -1442.1757 -424.3010 -319.7018 -76.9253 79.5006 0 -989.4344152 6.602E-9 9.22E-6 -9.7451838,4.6481176,5.0970662,-0.9861019,1.1784516,-6.1991877 C01 [X(C13H16N2O5)] -1.8006338 0.0045263 -0.3584538 @ 0.000025365 -0.000020448 -0.000001977 -0.000016322 0.000003955 -0.000000225 0.000005701 -0.000007166 -0.000027154 0.000017519 0.000001499 0.000010034 0.000001967 -0.000000376 0.000001101 -0.000003826 -0.000002625 -0.000017058 0.000005074 0.000003917 0.000014202 0.000015998 -0.000007804 0.000004514 -0.000000114 0.000005639 0.000002083 0.000012487 -0.000014635 -0.000010780 -0.000032010 0.000018046 0.000015167 0.000008087 -0.000015235 0.000006847 -0.000013709 0.000020098 0.000030617 0.000000394 0.000009007 -0.000008301 -0.000003996 0.000000444 -0.000000174 0.000005637 0.000019277 -0.000012203 -0.000003685 0.000002778 0.000005342 0.000005618 -0.000005987 0.000009575 -0.000000123 -0.000003280 -0.000000423 -0.000011050 0.000001989 -0.000013055 -0.000000300 0.000000194 -0.000004607 -0.000000574 0.000002384 -0.000003087 -0.000000179 0.000002096 -0.000004845 0.000000427 0.000000063 -0.000004264 -0.000003308 -0.000002700 -0.000001369 -0.000002975 0.000000694 -0.000009572 0.000000781 0.000003978 0.000000371 -0.000001717 -0.000000744 0.000007198 -0.000004181 0.000002548 -0.000002820 -0.000000189 0.000001258 -0.000000845 -0.000001360 -0.000002998 0.000003033 -0.000003115 -0.000009124 0.000002840 -0.000000317 -0.000002393 0.000003177 0.000000773 -0.000001136 0.000000471 0.000000750 -0.000000551 0.000004343 -0.000003530 -0.000002663 0.000001846 264.1494999999998 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000102958 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11805.inp" -scrdir="/scratch/" chk=000102958-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 000102958 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 16 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000042 0.113477 0.028831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.5821333314 232 544 232 74 74 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 36 36 36 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 0 264.1494999999998 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398837 0.000000 2.362287 4.610701 0.000000 4.246771 3.913971 3.757923 0.000000 6.460791 4.856692 5.452335 2.323466 0.000000 2.275862 3.424832 2.340206 4.027982 6.040626 0.000000 4.414732 2.336125 2.875745 2.726882 3.690600 3.044662 0.000000 3.684474 2.488986 2.886221 4.362632 5.963643 1.480747 2.461941 0.000000 4.693010 2.840564 4.321409 5.615564 7.174987 2.472754 3.778781 1.533547 0.000000 4.426439 1.267633 3.374060 3.444967 4.672036 2.500115 1.382750 1.560095 2.551355 0.000000 1.506493 6.614399 2.789321 4.722677 6.762410 3.658887 5.233829 4.946443 6.084844 5.563483 0.000000 2.498219 7.633729 3.464270 6.130647 8.093618 4.428608 6.237694 5.629225 6.639516 6.512045 1.512749 0.000000 1.395626 4.348401 1.271704 3.767075 5.808272 1.370159 3.197462 2.494176 3.738847 3.240528 2.458350 3.287519 0.000000 5.478541 2.840049 4.031017 2.441360 2.461398 4.352613 1.455110 3.838069 5.014906 2.469111 6.139259 7.278527 4.417758 0.000000 3.388450 8.713401 4.806712 7.251635 9.302090 5.388586 7.513046 6.680080 7.505519 7.659403 2.543520 1.417806 4.426108 8.565606 0.000000 3.313532 7.786661 3.331820 6.578252 8.332055 4.724319 6.204945 5.641951 6.691456 6.575310 2.544463 1.419546 3.571529 7.299461 2.447696 0.000000 4.622432 9.782425 5.765058 8.546407 10.544580 6.406478 8.567544 7.587538 8.314655 8.693041 3.843884 2.457943 5.497836 9.687517 1.412876 2.828883 0.000000 4.565129 8.964428 4.604834 7.981038 9.697842 5.855978 7.444548 6.688889 7.585172 7.752256 3.842002 2.455554 4.833552 8.586173 2.823848 1.412018 2.448565 0.000000 5.105449 9.896730 5.683267 8.867350 10.723077 6.609948 8.538958 7.592698 8.351944 8.735531 4.351704 2.838958 5.668345 9.698073 2.447683 2.450605 1.414313 1.415201 0.000000 5.378666 3.813083 4.351585 1.398707 1.249433 4.802284 2.526904 4.727162 5.965389 3.489348 5.837547 7.149373 4.636736 1.528326 8.370181 7.383563 9.600109 8.751267 9.770240 0.000000 3.936711 3.239716 2.589419 4.833867 6.266847 2.086223 2.615353 1.106626 2.182687 2.170273 4.988220 5.460339 2.619137 4.046806 6.595751 5.198908 7.370044 6.148614 7.175084 5.063164 0.000000 4.906181 2.688230 4.907514 5.552926 7.156488 2.781444 4.126083 2.184749 1.103893 2.786920 6.376069 7.077220 4.144856 5.190066 7.856296 7.324890 8.759982 8.284172 8.956382 5.983035 3.102602 0.000000 5.675664 2.862827 4.967534 6.156553 7.428093 3.426756 3.999812 2.172720 1.101922 2.792778 7.010291 7.535364 4.598416 5.122041 8.461906 7.446730 9.217065 8.292122 9.140640 6.273452 2.516326 1.770603 0.000000 4.668860 3.932224 4.534917 6.375376 8.077342 2.708370 4.616610 2.180539 1.103871 3.515169 6.035774 6.363001 3.874125 5.945609 7.097146 6.380165 7.769597 7.117850 7.780123 6.843896 2.534003 1.806472 1.794591 0.000000 2.389732 3.741809 3.230052 4.407280 6.536670 1.021405 3.830117 2.172106 2.624226 3.100066 3.892650 4.683634 2.063683 5.020858 5.423478 5.208467 6.475991 6.294416 6.860417 5.325502 2.962371 2.580813 3.696984 2.742039 0.000000 3.820356 3.231823 1.951925 2.874938 4.051550 2.819598 1.033470 2.539788 4.032937 2.075305 4.462657 5.372607 2.570643 2.167681 6.699871 5.246970 7.710052 6.484877 7.618830 2.913981 2.405564 4.530507 4.377709 4.675541 3.734922 0.000000 2.118092 6.425892 2.388205 4.167064 5.995474 3.857726 4.738401 4.946179 6.265492 5.328358 1.103443 2.178831 2.529286 5.502531 3.401834 2.730689 4.586954 4.111518 4.870527 5.148425 4.887739 6.618127 7.090502 6.361413 4.304445 3.898418 0.000000 2.053442 7.114160 3.740996 4.896929 6.975503 4.288263 5.886906 5.665717 6.730162 6.177530 1.101280 2.178263 3.252049 6.658295 2.677951 3.444539 4.078148 4.615997 4.870302 6.140533 5.862511 6.865233 7.709831 6.706870 4.310269 5.218656 1.813884 0.000000 6.145158 2.353479 4.885323 3.042604 2.858588 4.749532 2.074599 4.056131 4.954516 2.514038 6.967918 8.131112 5.091781 1.107779 9.369693 8.203965 10.507151 9.480096 10.558077 2.137851 4.426022 4.977250 4.930517 5.985955 5.290260 3.019403 6.428770 7.436876 0.000000 6.192413 3.693967 4.437373 3.255785 2.657947 5.147090 2.128164 4.532898 5.731980 3.273481 6.695403 7.734017 5.073042 1.104775 9.083233 7.584789 10.134463 8.814356 10.016297 2.130432 4.502045 6.042028 5.710488 6.625894 5.916365 2.578304 5.939408 7.289477 1.783736 0.000000 3.484549 8.859334 5.304481 7.249855 9.375274 5.593639 7.818845 6.990699 7.756127 7.899409 2.747021 2.179095 4.734945 8.804621 1.097122 3.441551 2.178535 3.920970 3.441554 8.474326 7.071819 7.957970 8.774937 7.385677 5.453726 7.090941 3.714569 2.444932 9.553534 9.416113 0.000000 3.340454 7.153038 2.600214 5.992038 7.576913 4.386123 5.400216 5.101787 6.283174 5.904346 2.738063 2.173886 3.192747 6.460559 3.436450 1.095847 3.924654 2.185043 3.447834 6.640810 4.544838 6.987095 6.939904 6.102457 5.053715 4.401778 2.538763 3.773926 7.399498 6.649943 4.340612 0.000000 5.448936 10.657966 6.790540 9.426455 11.473653 7.253121 9.551204 8.476954 9.104769 9.612781 4.720489 3.449241 6.426345 10.670414 2.178364 3.924535 1.095657 3.442220 2.180038 10.537094 8.319062 9.487150 10.035640 8.503792 7.210325 8.724022 5.530800 4.771260 11.462697 11.158049 2.508059 5.020302 0.000000 5.363623 9.294440 4.976004 8.502519 10.061936 6.374594 7.701799 7.006641 7.894024 8.059403 4.718940 3.447009 5.396733 8.840119 3.919536 2.176059 3.441499 1.095690 2.179898 9.132310 6.316595 8.696127 8.483617 7.422651 6.919978 6.726516 4.822788 5.575026 9.745320 8.950473 5.016657 2.517088 4.347811 0.000000 6.167343 10.843755 6.667125 9.939160 11.764019 7.570385 9.505748 8.485120 9.165049 9.680973 5.447584 3.934839 6.684309 10.687590 3.441035 3.443425 2.180177 2.181677 1.095883 10.811440 8.010659 9.807268 9.910598 8.520679 7.816161 8.580662 5.946065 5.946063 11.545621 10.967120 4.347047 4.354648 2.511576 2.512072 0.000000 4.644973 4.801035 4.461462 0.995979 2.395199 4.789398 3.717636 5.279308 6.498824 4.413102 4.927897 6.395699 4.424994 3.299409 7.427350 6.971346 8.767260 8.382712 9.189877 1.961501 5.771545 6.361258 7.088224 7.224574 5.055929 3.803270 4.372241 4.901844 3.838015 4.011682 7.320404 6.465976 9.596516 8.967243 10.274958 0.000000 C13H16N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:9,19,17,18,15,16,14,11,8,12,20,10,13,7,6,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:36OO1O1OO1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s7s8;s1;s11;s1s3s6;s7;s12;s12;s15;s16;s17s18;s4s5s14;s8;s9;s9;s9;s6;s7;s11;s11;s14;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5731278 0.1520573 0.1329371 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= 11628 NPrTT= 59808 LenC2= 9866 LenP2D= 31091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.10D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.982637662041 -988.717166661494 0.265471000547 -989.242874765097 -0.525708103603 -989.246863700651 -0.003988935554 -989.367528066900 -0.120664366249 -989.431420618702 -0.063892551802 -989.433949226145 -0.002528607443 -989.434249432878 -0.000300206732 -989.434282638545 -0.000033205667 -989.434459193841 -0.000176555296 -989.434454985658 0.000004208182 -989.434460033512 -0.000005047853 -989.434460045712 -0.000000012200 -989.434460087180 -0.000000041468 -989.434460093038 -0.000000005858 -989.434460093487 -0.000000000448 -989.434460093557 -0.000000000070 -989.434460093551 0.000000000006 -989.434460094 18 9.848467583212e+02 -5.346966584890e+03 1.856103233143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.95D+02 6.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.24D+02 2.92D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.67D-01 6.56D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.69D-04 1.27D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.83D-08 1.51D-05. 9 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.79D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.04D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.394 3.110 145.143 -5.873 1.919 146.523 338.142 12.929 238.240 -8.925 -11.766 307.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2613S 2017-07-30T10:30:20.000+02:00 -18.82058 -18.81032 -18.77434 -18.76105 -18.73930 -14.04508 -14.02642 -10.05855 -10.04637 -10.00257 -9.96528 -9.96453 -9.95604 -9.92371 -9.91605 -9.91571 -9.91506 -9.91369 -9.91114 -9.89937 -1.02618 -1.01785 -0.95222 -0.94546 -0.93596 -0.86936 -0.84918 -0.78605 -0.72671 -0.70511 -0.68606 -0.68222 -0.63979 -0.59988 -0.57225 -0.56163 -0.55524 -0.53716 -0.53229 -0.50359 -0.49087 -0.46819 -0.45606 -0.44872 -0.43071 -0.42502 -0.42280 -0.41899 -0.41109 -0.40447 -0.40095 -0.38286 -0.37718 -0.37152 -0.36732 -0.35624 -0.35437 -0.34335 -0.34023 -0.33730 -0.33419 -0.32286 -0.31864 -0.31696 -0.30280 -0.28310 -0.26142 -0.25150 -0.25071 -0.24434 -0.23435 -0.23170 -0.21766 -0.20457 -0.05814 -0.05652 -0.04581 -0.03663 -0.01867 0.02787 0.04759 0.06358 0.07654 0.08656 0.08920 0.09597 0.10367 0.10696 0.12311 0.12413 0.12824 0.13228 0.13605 0.14487 0.14613 0.15422 0.15650 0.16618 0.16903 0.17256 0.17370 0.17779 0.18590 0.18907 0.20523 0.21612 0.22218 0.22315 0.24572 0.25311 0.25779 0.26387 0.27156 0.27596 0.27923 0.28284 0.28457 0.28900 0.30256 0.31177 0.31648 0.32624 0.32653 0.33671 0.34212 0.34695 0.35292 0.35793 0.35881 0.36329 0.37186 0.37906 0.38549 0.39404 0.39708 0.40281 0.41757 0.42524 0.43671 0.44242 0.44881 0.45681 0.46139 0.47060 0.48256 0.48830 0.50644 0.50934 0.52036 0.53441 0.56141 0.57900 0.59261 0.60385 0.60941 0.61707 0.62417 0.63877 0.65480 0.66062 0.67916 0.68867 0.69464 0.71371 0.73258 0.74658 0.75519 0.77301 0.79714 0.80911 0.81738 0.82107 0.83358 0.83967 0.86187 0.87718 0.89603 0.90256 0.90385 0.90583 0.92959 0.95005 0.96888 0.97385 0.99196 1.00564 1.01226 1.02915 1.03075 1.04897 1.08061 1.09706 1.10570 1.11053 1.11661 1.13601 1.16630 1.19483 1.20235 1.24704 1.27323 1.31093 1.32413 1.36944 1.41487 1.47620 1.49807 1.56923 1.64185 1.67857 1.70972 1.75006 22.28902 22.34590 22.35797 22.44212 22.51306 22.54588 22.56270 22.57459 22.58831 22.63306 22.64616 22.66539 22.76731 31.46892 31.50968 41.43273 41.50942 41.51662 41.53647 41.55647 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 O O O O O N N 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 -0.278612 -0.267118 -0.348627 -0.404735 -0.233992 -0.366060 -0.367212 -0.212230 -0.723442 0.268305 -0.479428 0.472534 0.350976 -0.442444 -0.390651 -0.365432 -0.224421 -0.227263 -0.231826 0.205679 0.270109 0.237117 0.242998 0.224409 0.334329 0.363399 0.244441 0.222347 0.287311 0.263733 0.232898 0.271635 0.228635 0.229113 0.230942 0.382584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C C C C C C C -0.278612 -0.267118 -0.348627 -0.022151 -0.233992 -0.031731 -0.003814 0.057879 -0.018918 0.268305 -0.012640 0.472534 0.350976 0.108600 -0.157753 -0.093797 0.004214 0.001850 -0.000884 0.205679 0.00000 1.80305879e+00 2.32684817e-01 -2.55438072e-01 2.12394317e+02 3.10975489e+00 1.45143179e+02 -5.87304095e+00 1.91935364e+00 1.46522917e+02 -0.0006 -0.0006 -0.0004 2.7023 5.1704 8.5162 19.0595 20.1888 32.5418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0371 20.0970 32.4693 33.1333 37.4473 41.6126 69.0147 88.3625 123.8633 140.0531 158.7889 193.2004 202.9690 236.0114 253.1198 282.6795 292.7737 314.8918 335.3601 369.0748 404.3711 408.0683 448.0895 481.3864 508.2478 530.2691 552.5119 584.4219 596.4542 617.0848 621.6578 657.4349 662.8069 695.5063 704.9538 745.1447 758.7686 790.4508 809.3524 815.9725 845.0560 858.0624 862.3268 900.8374 935.3840 972.4499 982.6936 989.9991 1000.4749 1001.5687 1015.9953 1027.2842 1047.4454 1071.5909 1082.0625 1091.3920 1139.9555 1156.8303 1173.9025 1189.1283 1219.1436 1222.0010 1239.0112 1242.2040 1256.7423 1307.4240 1313.7828 1330.9836 1333.5672 1337.7536 1355.3588 1385.9938 1397.2912 1431.0022 1442.9352 1459.5129 1461.9145 1471.5944 1481.8795 1485.3365 1535.4735 1594.5367 1608.9623 1614.9283 1640.0791 1660.9476 2999.0739 3002.1079 3014.5348 3037.0814 3061.8343 3100.9531 3111.6856 3112.3048 3120.2279 3128.5887 3140.6844 3151.6209 3165.5049 3348.9613 3515.4882 3561.2036 4.9059 7.1726 6.1790 6.1823 4.6828 5.3029 8.2939 7.7110 4.5741 4.3628 5.5622 1.1629 2.8281 4.5286 4.4901 6.1986 5.0710 4.1045 4.9676 2.5549 2.8356 4.2014 3.7080 2.0302 4.6586 3.9540 1.2280 4.2913 3.3850 5.7872 2.8916 3.7013 2.1041 7.3291 1.8912 5.1864 2.2597 1.5981 4.7857 3.5043 1.8921 1.3489 4.0707 2.1444 1.4739 1.8602 1.4318 5.1544 2.9819 1.3731 2.6166 2.2184 1.8769 3.2396 2.3192 1.5188 2.6596 3.0390 1.0544 1.1168 2.2787 2.7147 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