Gaussian 09 GINC-KIMIK2073 CBGUSER 000149481 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 248.15009999999984 0 1 AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29748.inp" -scrdir="/scratch/" chk=000149481.chk nprocshared=4 mem=3GB #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 000149481 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 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 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 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 19 19 19 9 29 12 17 19 18 32 7 9 12 11 14 28 8 11 20 10 21 22 10 23 24 25 26 27 13 14 15 16 17 30 18 31 18 33 34 35 1.4218 0.9719 1.2327 1.3611 1.4267 1.3612 0.9727 1.458 1.4588 1.3826 1.4455 1.3832 1.0155 1.5327 1.5209 1.0967 1.5254 1.0971 1.0939 1.5227 1.0939 1.0962 1.0937 1.0959 1.0968 1.4927 1.4093 1.4136 1.4166 1.3923 1.0892 1.3948 1.0906 1.3834 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 18 7 7 9 11 11 14 5 5 5 8 8 11 7 7 7 10 10 21 1 1 1 5 5 10 8 8 8 9 9 24 6 6 6 7 7 26 2 2 5 12 12 14 6 6 13 13 13 17 14 14 18 3 3 15 4 4 16 3 3 3 33 33 34 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 29 19 32 9 12 12 14 28 28 8 11 20 11 20 20 10 21 22 21 22 22 5 10 23 10 23 23 9 24 25 24 25 25 7 26 27 26 27 27 5 13 13 14 15 15 13 16 16 17 30 30 18 31 31 15 18 18 16 17 17 33 34 35 34 35 35 107.3566 117.071 108.5598 111.4378 126.4158 121.9699 127.8369 115.6288 116.5308 104.1773 107.9781 109.6738 113.1537 110.0858 111.4643 103.7821 109.6601 113.6415 109.3944 112.7221 107.5731 108.6645 110.7225 108.5535 104.5349 111.4119 112.8608 102.5468 109.4491 111.9283 110.3406 113.3012 109.1077 110.8847 107.445 109.369 110.007 112.0004 106.9566 122.6228 117.7694 119.6023 126.3694 113.8667 119.6976 127.1815 115.6965 117.0935 121.5676 120.4984 117.9332 122.6842 119.2831 118.0313 119.6825 120.8541 119.4632 119.6352 120.8713 119.493 110.8035 110.3807 108.2496 110.0385 108.6554 108.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 19 19 17 17 17 32 32 9 9 9 12 12 12 7 7 7 12 12 12 7 7 9 9 14 14 14 28 28 28 11 11 28 28 5 5 5 11 11 11 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 5 5 5 23 23 23 2 2 5 5 12 12 15 15 12 12 14 14 6 6 13 13 13 13 30 30 14 14 31 31 3 3 15 15 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 9 9 9 17 17 19 19 19 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 23 15 18 33 34 35 16 17 8 11 20 8 11 20 1 10 23 1 10 23 2 13 2 13 7 26 27 7 26 27 13 16 13 16 10 21 22 10 21 22 10 21 22 6 26 27 6 26 27 6 26 27 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 15 14 15 6 16 6 16 17 30 17 30 18 31 18 31 3 18 3 18 4 17 4 17 4 16 4 16 -41.9044 72.3643 -163.2256 90.1582 -90.0005 58.9863 -63.1663 178.0373 177.6794 -2.5763 -7.8406 112.7129 -125.6475 176.9456 -62.5009 59.1386 102.9967 -15.2592 -137.4513 -81.5429 160.2012 38.009 176.5325 -4.3323 1.7853 -179.0795 -37.5371 -157.7856 86.4596 141.7466 21.4981 -94.2566 -7.9283 170.0584 172.7935 -9.2198 27.713 -89.0765 150.5006 -89.3049 153.9057 33.4827 145.2357 28.4463 -91.9767 82.583 -158.7048 -39.8975 -162.6567 -43.9446 74.8628 -37.9418 80.7703 -160.4223 -36.6391 80.5056 -158.4044 80.3362 -162.519 -41.429 -160.0309 -42.8861 78.2039 -84.9685 158.5248 35.856 31.8754 -84.6314 152.6998 153.1138 36.607 -86.0618 -145.0234 31.985 35.7997 -147.1919 -5.3192 176.7185 177.8303 -0.1319 -177.2853 3.0355 -0.0582 -179.7374 -178.1049 1.4558 0.0935 179.6542 -179.8617 0.2948 -0.1746 179.9819 179.8873 0.1394 0.3214 -179.4265 0.0836 179.8283 179.9253 -0.3301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9602 LenP2D= 31429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00492 0.00653 0.00872 0.01163 0.01248 0.01382 0.01400 0.01440 0.01670 0.01815 0.01999 0.02012 0.02040 0.02115 0.02179 0.02247 0.02290 0.02688 0.02741 0.03048 0.04243 0.04419 0.04806 0.04896 0.05274 0.05484 0.05788 0.05952 0.06327 0.06764 0.06950 0.07044 0.07155 0.07818 0.09253 0.09441 0.10104 0.10201 0.10705 0.13684 0.14487 0.14896 0.15961 0.15989 0.16069 0.16163 0.16235 0.16399 0.16459 0.17351 0.19698 0.20688 0.22224 0.23586 0.23820 0.24365 0.24759 0.24937 0.25163 0.25876 0.26911 0.28187 0.28868 0.29049 0.29443 0.32606 0.33828 0.34004 0.34042 0.34081 0.34114 0.34159 0.34313 0.34349 0.34374 0.34425 0.34433 0.34518 0.34754 0.34969 0.35783 0.37586 0.39553 0.40467 0.40584 0.42644 0.42992 0.45059 0.45551 0.46525 0.46854 0.48288 0.48514 0.50773 0.51938 0.53029 0.53465 0.88327 RFO step: Lambda=-4.27367708D-08. 1 2 0.00077915 0.00000057 0.00000057 0.00000042 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 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 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 2.78239 1.87487 2.41333 2.67321 2.76660 2.63508 1.88048 2.80840 2.79145 2.65088 2.75261 2.64397 1.92438 2.94470 2.93295 2.09197 2.93012 2.09024 2.08466 2.91493 2.07559 2.08914 2.08110 2.08817 2.10033 2.84450 2.71817 2.71101 2.70661 2.62644 2.06712 2.63302 2.07046 2.69899 2.09140 2.09113 2.07855 1.90454 2.03919 1.88272 1.97200 2.21557 2.08958 2.20893 2.04886 2.02440 1.80443 1.93418 1.93288 1.97915 1.94184 1.87225 1.82604 1.92028 1.95127 1.93034 1.96977 1.86705 1.97956 1.96390 1.79437 1.79475 1.92136 2.01655 1.80619 1.92992 1.98222 1.91361 1.93818 1.89243 1.94924 1.87119 1.95936 1.90880 1.89256 1.88105 2.07190 2.09274 2.11732 2.26981 1.95463 2.05813 2.19670 2.01058 2.07567 2.13441 2.01831 2.13038 2.12248 2.09807 2.06257 2.22397 1.97397 2.08524 2.10242 2.09089 2.08983 1.93384 1.93475 1.84327 1.91065 1.91998 1.92059 -0.93960 1.08862 -3.01368 -0.02254 3.12526 1.07489 -1.05013 -3.12982 3.12833 -0.00267 -0.00761 2.11849 -2.08900 -3.02987 -0.90377 1.17192 1.75904 -0.36659 -2.52467 -1.49234 2.66521 0.50713 3.08840 -0.10649 0.07335 -3.12155 -0.87182 -2.96247 1.25817 2.31967 0.22902 -1.83352 0.02907 -3.08861 3.12138 0.00370 0.37964 -1.69422 2.51704 -1.71598 2.49334 0.42141 2.45485 0.38098 -1.69094 1.43959 -2.77524 -0.72838 -2.82341 -0.75506 1.29180 -0.67233 1.39602 -2.84030 -0.60312 1.44484 -2.70636 1.46392 -2.77130 -0.63932 -2.72841 -0.68045 1.45153 -1.55138 2.67246 0.58152 0.58484 -1.47451 2.71774 2.67831 0.61897 -1.47197 -2.75218 0.35034 0.44334 -2.73733 0.01755 3.13443 -3.08304 0.03384 3.14048 -0.01468 -0.03496 3.09307 3.10959 -0.01984 -0.00986 -3.13929 -3.12433 0.01069 0.03169 -3.11647 3.13720 -0.01498 -0.01632 3.11469 -0.00144 -3.13251 -3.13736 0.01475 0.00001 0.00001 0.00005 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 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 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00002 0.00002 -0.00002 0.00002 -0.00005 -0.00009 0.00002 0.00004 0.00004 0.00004 0.00005 0.00002 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00010 0.00001 0.00002 0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00005 -0.00003 0.00009 -0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 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-0.00061 -0.00056 0.00004 0.00007 0.00003 0.00036 0.00039 0.00034 0.00012 0.00040 -0.00025 0.00003 0.00068 0.00080 0.00076 0.00129 0.00141 0.00137 -0.00042 -0.00028 -0.00102 -0.00088 0.00019 0.00024 0.00026 0.00022 0.00027 0.00028 0.00024 0.00029 0.00031 -0.00010 -0.00018 -0.00025 -0.00015 -0.00023 -0.00030 -0.00016 -0.00024 -0.00031 -0.00016 -0.00019 -0.00014 -0.00019 -0.00023 -0.00017 -0.00022 -0.00025 -0.00019 0.00006 0.00006 0.00008 0.00006 0.00006 0.00008 0.00010 0.00010 0.00012 0.00043 0.00018 0.00014 -0.00011 -0.00016 -0.00031 0.00010 -0.00005 0.00018 0.00000 -0.00003 -0.00022 -0.00009 -0.00011 0.00004 0.00002 -0.00009 0.00012 0.00011 0.00032 0.00001 0.00005 0.00002 0.00006 0.00010 0.00006 -0.00009 -0.00013 0.00001 0.00001 0.00000 0.00004 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00010 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00013 -0.00002 0.00007 0.00007 -0.00006 0.00000 -0.00003 0.00000 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00013 -0.00001 0.00000 0.00005 0.00023 -0.00014 -0.00011 -0.00004 0.00008 0.00000 -0.00016 0.00008 0.00004 -0.00006 -0.00001 0.00004 -0.00005 0.00008 0.00000 0.00007 -0.00005 -0.00003 -0.00005 0.00001 0.00007 -0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00006 0.00013 -0.00010 0.00005 -0.00002 -0.00001 0.00009 -0.00008 -0.00001 0.00002 -0.00002 0.00007 -0.00008 0.00000 0.00002 -0.00009 0.00007 0.00002 -0.00004 0.00002 0.00012 -0.00013 0.00001 0.00010 -0.00007 -0.00003 0.00008 -0.00002 0.00003 -0.00008 -0.00004 0.00002 0.00087 0.00082 0.00085 0.00124 0.00116 -0.00199 -0.00193 -0.00197 0.00025 0.00017 -0.00024 -0.00041 -0.00031 -0.00066 -0.00084 -0.00073 -0.00003 0.00003 -0.00003 0.00035 0.00041 0.00035 0.00068 0.00075 0.00024 0.00031 0.00106 0.00122 0.00120 0.00191 0.00208 0.00205 -0.00076 -0.00056 -0.00160 -0.00140 0.00035 0.00045 0.00043 0.00037 0.00047 0.00045 0.00037 0.00047 0.00045 -0.00029 -0.00044 -0.00048 -0.00040 -0.00054 -0.00058 -0.00037 -0.00051 -0.00056 -0.00035 -0.00040 -0.00031 -0.00042 -0.00047 -0.00039 -0.00041 -0.00046 -0.00037 0.00018 0.00020 0.00018 0.00020 0.00022 0.00020 0.00021 0.00023 0.00021 -0.00012 -0.00026 -0.00019 -0.00032 0.00010 -0.00011 0.00023 0.00003 0.00013 -0.00014 0.00002 -0.00025 -0.00032 -0.00039 -0.00014 -0.00021 -0.00004 0.00003 0.00025 0.00033 0.00011 0.00020 0.00019 0.00027 0.00001 -0.00007 -0.00006 -0.00014 2.78240 1.87489 2.41333 2.67325 2.76655 2.63509 1.88051 2.80842 2.79146 2.65091 2.75266 2.64398 1.92439 2.94467 2.93285 2.09197 2.93009 2.09025 2.08466 2.91495 2.07560 2.08915 2.08110 2.08819 2.10034 2.84437 2.71814 2.71108 2.70667 2.62638 2.06712 2.63299 2.07046 2.69907 2.09142 2.09115 2.07855 1.90453 2.03919 1.88285 1.97199 2.21557 2.08963 2.20916 2.04872 2.02429 1.80439 1.93425 1.93288 1.97899 1.94192 1.87230 1.82598 1.92027 1.95131 1.93028 1.96985 1.86705 1.97962 1.96385 1.79434 1.79470 1.92136 2.01662 1.80613 1.92994 1.98226 1.91359 1.93817 1.89246 1.94922 1.87113 1.95949 1.90870 1.89261 1.88103 2.07189 2.09283 2.11724 2.26980 1.95465 2.05811 2.19677 2.01050 2.07566 2.13443 2.01822 2.13045 2.12250 2.09803 2.06259 2.22409 1.97384 2.08525 2.10252 2.09082 2.08980 1.93392 1.93473 1.84330 1.91057 1.91994 1.92062 -0.93873 1.08943 -3.01283 -0.02131 3.12643 1.07290 -1.05206 -3.13179 3.12858 -0.00251 -0.00785 2.11808 -2.08931 -3.03053 -0.90461 1.17119 1.75901 -0.36656 -2.52471 -1.49199 2.66563 0.50748 3.08908 -0.10574 0.07359 -3.12124 -0.87077 -2.96125 1.25938 2.32158 0.23109 -1.83147 0.02832 -3.08917 3.11978 0.00229 0.38000 -1.69377 2.51747 -1.71561 2.49381 0.42186 2.45522 0.38145 -1.69049 1.43930 -2.77568 -0.72886 -2.82381 -0.75560 1.29122 -0.67270 1.39551 -2.84086 -0.60348 1.44443 -2.70668 1.46350 -2.77178 -0.63970 -2.72882 -0.68091 1.45116 -1.55120 2.67266 0.58170 0.58504 -1.47429 2.71794 2.67852 0.61920 -1.47176 -2.75231 0.35008 0.44315 -2.73765 0.01765 3.13432 -3.08280 0.03387 3.14062 -0.01482 -0.03494 3.09282 3.10927 -0.02023 -0.01000 -3.13950 -3.12438 0.01073 0.03194 -3.11614 3.13731 -0.01479 -0.01613 3.11495 -0.00143 -3.13259 -3.13742 0.01460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.004859 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375714e-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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 19 19 19 9 29 12 17 19 18 32 7 9 12 11 14 28 8 11 20 10 21 22 10 23 24 25 26 27 13 14 15 16 17 30 18 31 18 33 34 35 1.4724 0.9921 1.2771 1.4146 1.464 1.3944 0.9951 1.4861 1.4772 1.4028 1.4566 1.3991 1.0183 1.5583 1.5521 1.107 1.5506 1.1061 1.1032 1.5425 1.0984 1.1055 1.1013 1.105 1.1114 1.5052 1.4384 1.4346 1.4323 1.3899 1.0939 1.3933 1.0956 1.4282 1.1067 1.1066 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 17 18 7 7 9 11 11 14 5 5 5 8 8 11 7 7 7 10 10 21 1 1 1 5 5 10 8 8 8 9 9 24 6 6 6 7 7 26 2 2 5 12 12 14 6 6 13 13 13 17 14 14 18 3 3 15 4 4 16 3 3 3 33 33 34 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 29 19 32 9 12 12 14 28 28 8 11 20 11 20 20 10 21 22 21 22 22 5 10 23 10 23 23 9 24 25 24 25 25 7 26 27 26 27 27 5 13 13 14 15 15 13 16 16 17 30 30 18 31 31 15 18 18 16 17 17 33 34 35 34 35 35 109.1221 116.8371 107.872 112.9873 126.9426 119.7242 126.5625 117.3912 115.9898 103.3863 110.8202 110.7456 113.397 111.259 107.2723 104.6242 110.0241 111.7994 110.6001 112.8597 106.974 113.4204 112.5234 102.8099 102.8315 110.0858 115.5397 103.4869 110.5761 113.573 109.6419 111.0497 108.428 111.6833 107.211 112.2631 109.3663 108.4358 107.7761 118.7109 119.9053 121.3135 130.0507 111.9918 117.9223 125.8617 115.1978 118.9268 122.2925 115.6408 122.0619 121.6092 120.2108 118.1765 127.4238 113.1 119.4752 120.4596 119.7992 119.7384 110.8007 110.8528 105.6116 109.4721 110.0066 110.0418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 19 19 17 17 17 32 32 9 9 9 12 12 12 7 7 7 12 12 12 7 7 9 9 14 14 14 28 28 28 11 11 28 28 5 5 5 11 11 11 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 5 5 5 23 23 23 2 2 5 5 12 12 15 15 12 12 14 14 6 6 13 13 13 13 30 30 14 14 31 31 3 3 15 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 9 9 9 17 17 19 19 19 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 23 15 18 33 34 35 16 17 8 11 20 8 11 20 1 10 23 1 10 23 2 13 2 13 7 26 27 7 26 27 13 16 13 16 10 21 22 10 21 22 10 21 22 6 26 27 6 26 27 6 26 27 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 15 14 15 6 16 6 16 17 30 17 30 18 31 18 31 3 18 3 18 4 17 4 17 4 16 4 -53.8352 62.3732 -172.6711 -1.2916 179.0645 61.5868 -60.1681 -179.3255 179.2399 -0.1532 -0.4362 121.3805 -119.691 -173.5989 -51.7822 67.1463 100.7857 -21.0043 -144.6532 -85.5046 152.7054 29.0565 176.9522 -6.1016 4.2024 -178.8514 -49.9518 -169.7371 72.0881 132.907 13.1218 -105.0531 1.6658 -176.9643 178.8419 0.2118 21.752 -97.0716 144.2158 -98.3186 142.8578 24.1452 140.6524 21.8288 -96.8839 82.4825 -159.0097 -41.7332 -161.7695 -43.2617 74.0148 -38.5218 79.986 -162.7374 -34.5565 82.783 -155.0633 83.8766 -158.784 -36.6302 -156.3264 -38.987 83.1668 -88.8875 153.1206 33.3187 33.5088 -84.4831 155.715 153.456 35.4641 -84.3378 -157.6885 20.0728 25.4013 -156.8374 1.0057 179.5894 -176.645 1.9387 179.9363 -0.8408 -2.003 177.2199 178.1665 -1.1367 -0.5651 -179.8682 -179.0111 0.6128 1.8157 -178.5605 179.7482 -0.8584 -0.935 178.4585 -0.0824 -179.4799 -179.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288144 0.000000 7.764264 5.040192 0.000000 8.734135 6.352783 2.677772 0.000000 2.465542 2.306504 6.213547 6.696974 0.000000 5.577564 4.441022 5.647413 4.808320 3.182147 0.000000 3.372429 3.713147 6.808302 6.727666 1.486139 2.490217 0.000000 3.183605 4.649422 8.309232 8.279324 2.389371 3.859196 1.558266 0.000000 1.472376 2.754919 7.393514 8.115930 1.477170 4.545418 2.470886 2.428822 0.000000 2.507435 4.156389 8.559017 8.907413 2.360814 4.686126 2.460176 1.550551 1.542514 0.000000 4.751215 4.282243 6.721800 6.203231 2.501429 1.456619 1.552050 2.599583 3.583964 3.388663 0.000000 3.264607 1.277081 4.949173 5.742669 1.402787 3.226730 2.585023 3.764193 2.490924 3.650894 3.106225 0.000000 4.624318 2.411120 3.814841 4.253612 2.535426 2.526757 3.082660 4.564758 3.887145 4.831288 3.109679 1.505242 0.000000 5.535992 3.755366 4.260065 3.740658 3.201453 1.399130 3.075223 4.615018 4.660548 5.228337 2.550955 2.668538 1.438392 0.000000 5.404404 2.721524 2.514435 3.704715 3.717324 3.787633 4.450566 5.898173 4.900339 6.051112 4.533203 2.437445 1.434603 2.461635 0.000000 6.859325 4.857365 3.668437 2.419841 4.602292 2.390670 4.425308 5.957212 6.065238 6.652988 3.788351 3.923805 2.472522 1.432274 2.803320 0.000000 6.728993 4.100122 1.414602 2.442083 4.953548 4.246025 5.448806 6.970632 6.225487 7.287538 5.309053 3.757651 2.473904 2.852619 1.389850 2.440392 0.000000 7.370808 5.005402 2.371988 1.394424 5.316796 3.690744 5.435684 6.993751 6.726424 7.548851 5.001927 4.350383 2.859231 2.466720 2.434137 1.393334 1.428242 0.000000 7.638893 4.870087 1.464024 4.141224 6.469032 6.571504 7.324857 8.727576 7.436130 8.763143 7.447666 5.135503 4.361701 5.178623 2.927307 4.888059 2.452428 3.716482 0.000000 3.746627 4.145874 6.556038 6.356203 2.144675 2.561613 1.107023 2.214641 3.216108 3.352185 2.157463 2.972037 3.136737 2.998031 4.383709 4.166438 5.234118 5.138510 7.147467 0.000000 3.110382 5.148899 8.683885 8.707030 2.956946 4.541029 2.198193 1.106110 2.877188 2.198764 3.462459 4.309778 5.098745 5.198690 6.340748 6.474162 7.395074 7.450154 9.061504 2.371063 0.000000 4.244512 5.548411 8.991856 8.683466 3.299587 4.005912 2.218530 1.103153 3.397984 2.224888 2.663414 4.602168 5.234981 5.024985 6.633379 6.293704 7.610862 7.460511 9.524936 2.824977 1.775634 0.000000 2.022719 2.420389 7.386087 8.337311 2.121982 5.064325 3.341584 3.403300 1.098355 2.246468 4.180049 2.617865 4.097807 5.035263 4.938359 6.406232 6.305443 6.945366 7.286217 4.149674 3.946429 4.263101 0.000000 3.406059 4.377614 8.763049 9.019177 2.810255 4.686493 2.897097 2.198020 2.178983 1.105525 3.326203 3.912401 5.020568 5.323087 6.268344 6.733295 7.472853 7.676185 9.007370 3.943497 3.092256 2.464686 2.467049 0.000000 2.613492 4.929403 9.495577 9.941059 3.311295 5.747040 3.426026 2.232216 2.193727 1.101272 4.435873 4.579297 5.834351 6.288110 6.992629 7.708583 8.261804 8.578694 9.612306 4.180558 2.465476 2.768038 2.766467 1.790171 0.000000 5.434825 5.356784 7.650851 6.850958 3.421517 2.072513 2.183424 2.719992 4.315364 3.753674 1.105011 4.185040 4.156257 3.400059 5.564733 4.445638 6.237562 5.760885 8.459226 2.621212 3.517334 2.343457 4.992732 3.642931 4.684652 0.000000 4.811391 4.061822 6.921747 6.590624 2.601694 2.140972 2.176056 2.947650 3.447276 3.239603 1.111445 3.086032 3.310059 2.993374 4.677152 4.246102 5.541655 5.362787 7.547119 3.056285 3.977549 2.991892 3.784112 2.850177 4.308476 1.790605 0.000000 6.525610 5.437080 6.066803 4.764848 4.168513 1.018336 3.303926 4.527968 5.499531 5.491161 2.126875 4.234284 3.399404 2.059924 4.518964 2.484491 4.722048 3.876751 7.140601 3.248151 5.168733 4.474869 6.043437 5.439853 6.526415 2.268175 2.804148 0.000000 0.992140 3.848246 7.867035 8.658909 2.627232 5.456779 3.160476 2.913828 2.027140 2.715511 4.672933 3.562856 4.729850 5.487965 5.564148 6.765738 6.803613 7.333564 7.847722 3.286550 2.536250 3.980781 2.860529 3.759114 2.798931 5.250240 4.952193 6.341519 0.000000 5.111989 2.261048 2.837170 4.614162 3.856711 4.661400 4.879042 6.187947 4.779881 6.109044 5.180985 2.505391 2.147739 3.428665 1.093874 3.896090 2.177688 3.443310 2.667024 4.894869 6.584893 7.029610 4.655355 6.367013 6.958013 6.257498 5.212151 5.478006 5.395776 0.000000 7.657715 5.857289 4.512728 2.628254 5.344771 2.599016 4.903775 6.357221 6.808201 7.203818 4.052371 4.848244 3.470472 2.197974 3.898555 1.095643 3.424221 2.140911 5.830303 4.602931 6.876485 6.524677 7.216651 7.233005 8.261209 4.463497 4.582188 2.237430 7.497593 4.991379 0.000000 9.045889 6.516314 2.107134 0.995109 7.154239 5.600278 7.350556 8.907584 8.517769 9.437945 6.941478 6.078686 4.653373 4.412462 3.810056 3.225483 2.427262 1.945854 3.510125 6.984229 9.308419 9.393794 8.663918 9.577121 10.449459 7.665871 7.276345 5.659021 9.013961 4.548718 3.588735 0.000000 7.011596 4.564793 2.125787 4.667567 6.116804 6.596101 7.015588 8.346688 7.001916 8.384544 7.363697 4.866120 4.274770 5.233485 2.907222 5.124755 2.765725 4.086296 1.106721 6.765086 8.564298 9.218602 6.916807 8.752382 9.160331 8.379510 7.542274 7.240266 7.168287 2.456364 6.115211 4.131670 0.000000 7.421683 4.418165 2.126325 4.652686 6.258889 6.562176 7.245476 8.596438 7.119232 8.461314 7.316093 4.869832 4.274026 5.215300 2.903946 5.102990 2.756225 4.071178 1.106578 7.236202 9.026592 9.389039 6.819455 8.606614 9.307003 8.368746 7.253520 7.197469 7.763490 2.446368 6.084946 4.119181 1.807161 0.000000 8.683960 5.941752 2.054242 4.542359 7.566140 7.554782 8.400760 9.813559 8.524243 9.861059 8.494102 6.235422 5.429240 6.156714 3.999168 5.708303 3.338133 4.425723 1.099923 8.184860 10.127630 10.605643 8.357377 10.104089 10.702582 9.487053 8.601769 8.058753 8.882546 3.761583 6.566159 3.730599 1.807653 1.807925 0.000000 0.7475028 0.2244221 0.1794898 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9525 LenP2D= 31093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.852590270036 -913.786151266044 0.066439003991 -914.058555834550 -0.272404568506 -914.147648679533 -0.089092844982 -914.199860849151 -0.052212169618 -914.203472493291 -0.003611644141 -914.203775383330 -0.000302890038 -914.203884577270 -0.000109193940 -914.203893144098 -0.000008566828 -914.203857417758 0.000035726340 -914.203857086934 0.000000330824 -914.203857827814 -0.000000740879 -914.203857874363 -0.000000046549 -914.203857929779 -0.000000055416 -914.203857931690 -0.000000001912 -914.203857931748 -0.000000000058 -914.203857931757 -0.000000000009 -914.203857932 17 9.113683297203e+02 -5.135175510028e+03 1.810588434688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11043971e-01 2.01374558e+00 -1.65368346e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.013759987 -0.033448733 0.001465992 -0.010208096 -0.049677735 0.027415234 0.038974339 -0.014253364 0.024363858 0.014861711 0.023491158 -0.004843420 -0.006642748 -0.002506429 0.002574595 0.002262802 0.011421185 0.001444932 0.000503091 0.004389435 -0.002965306 -0.002867488 0.001756504 -0.006591695 -0.001525892 0.002958579 0.012659479 -0.005437018 0.009751821 0.004376121 0.005068670 0.012799463 -0.000511184 0.013082955 0.033247489 -0.012799760 -0.012670043 -0.012259404 -0.004531461 0.013901527 0.009827360 -0.007690340 0.002268932 0.004115363 -0.000933703 0.005484907 0.010157144 0.001089416 -0.039628749 -0.015989029 0.001133966 -0.018868081 0.021683969 0.003042926 0.004563362 -0.008213366 -0.015284335 0.006518298 0.006550957 -0.002700600 -0.000909774 -0.000711189 -0.006606492 0.000249157 0.005405720 -0.001491125 0.001319294 -0.008102233 0.000906854 -0.002891389 0.002178520 0.006046057 -0.002855648 -0.005587485 0.002226659 -0.002159035 0.006516652 -0.002585076 -0.009927462 -0.006204127 0.004861799 0.003804424 0.001555804 -0.000436679 0.005352125 0.000813372 -0.016223384 -0.004044744 -0.002202206 0.002811091 0.001999149 0.003740045 -0.000209221 0.015106877 -0.012486183 0.002667057 0.000901635 0.005814547 -0.009443948 -0.005856943 -0.003401656 -0.005995066 0.004029841 -0.003131949 0.002756757 0.049677735 0.012080899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.235694684728 -914.235711815434 -0.000017130706 -914.235710919413 0.000000896021 -914.235712108316 -0.000001188902 -914.235712114327 -0.000000006012 -914.235712124060 -0.000000009733 -914.235712125093 -0.000000001033 -914.235712125187 -0.000000000094 -914.235712125189 -0.000000000002 -914.235712125 9 9.099813289759e+02 -5.078863694011e+03 1.783503068958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798576 -18.788140 -18.754834 -18.714870 -14.024094 -14.022120 -9.990912 -9.979181 -9.967506 -9.958807 -9.955577 -9.955116 -9.951663 -9.949443 -9.920732 -9.911516 -9.909256 -9.900870 -9.900688 -0.982228 -0.956719 -0.943599 -0.920307 -0.872431 -0.846872 -0.770627 -0.729657 -0.705240 -0.686873 -0.674117 -0.642636 -0.611244 -0.595763 -0.558751 -0.550594 -0.545207 -0.516729 -0.509014 -0.488049 -0.466694 -0.460557 -0.444428 -0.432514 -0.425141 -0.413690 -0.403535 -0.395246 -0.383104 -0.377857 -0.377046 -0.374573 -0.365186 -0.361641 -0.347217 -0.345737 -0.338163 -0.324708 -0.321137 -0.313755 -0.298554 -0.296670 -0.294678 -0.289916 -0.284733 -0.234041 -0.223774 -0.203611 -0.199432 -0.187757 -0.163638 -0.053499 -0.018348 0.016830 0.022878 0.034648 0.045833 0.080178 0.082804 0.090926 0.092899 0.097278 0.098721 0.102669 0.107335 0.115136 0.122389 0.130253 0.138504 0.143156 0.157041 0.160952 0.165165 0.169737 0.179847 0.187018 0.187771 0.190937 0.194157 0.205885 0.216508 0.221996 0.226964 0.231642 0.246936 0.249851 0.254945 0.269217 0.271719 0.274306 0.285245 0.294750 0.296192 0.301184 0.306312 0.310560 0.317334 0.323449 0.342983 0.352939 0.363409 0.365880 0.376716 0.380088 0.383827 0.387248 0.400558 0.403176 0.413471 0.418048 0.420244 0.433841 0.440052 0.446601 0.448431 0.457374 0.469387 0.485342 0.490650 0.507568 0.517793 0.532288 0.532942 0.551990 0.560548 0.578690 0.590151 0.611884 0.628590 0.648655 0.661730 0.675155 0.698142 0.699314 0.708172 0.720886 0.742060 0.766964 0.797140 0.810237 0.824057 0.830403 0.832696 0.849776 0.864405 0.870799 0.883082 0.912130 0.921602 0.934995 0.937986 0.955551 0.970879 0.980951 0.998570 1.011190 1.034407 1.044632 1.054430 1.058168 1.069071 1.081113 1.096198 1.102420 1.115304 1.128307 1.140259 1.164345 1.167449 1.176889 1.198034 1.227370 1.234753 1.256097 1.295853 1.345088 1.395415 1.415622 1.490027 1.547544 1.716512 1.750449 1.768682 1.800723 22.276369 22.471379 22.512053 22.513833 22.529116 22.593827 22.601812 22.613551 22.625069 22.653980 22.696652 22.722197 22.798271 31.521157 31.550316 41.512035 41.527170 41.556596 41.587981 29.117093 29.116802 29.117939 29.117579 22.044804 22.046026 15.956764 15.961089 15.955299 15.956574 15.958991 15.954539 15.958514 15.957873 15.957191 15.954185 15.956413 15.953189 15.953105 2.464783 2.667292 2.242136 2.563932 1.870514 2.067201 1.647830 1.622555 1.593873 1.741230 1.704331 1.627403 1.631280 1.773954 1.514610 1.499796 1.631631 1.469885 1.551673 1.413282 1.475713 1.540080 1.562595 1.367026 1.526446 1.183475 1.280974 1.233217 1.272120 1.512007 1.709136 1.372056 1.194979 1.646840 1.535805 1.533250 1.490963 1.722938 1.712704 1.333948 2.063045 2.094945 1.465622 1.804275 2.100888 1.686004 2.281537 2.116631 1.802711 2.295420 1.780153 1.853575 1.665153 1.876864 1.785970 1.406854 1.368204 1.433810 1.391468 1.652725 1.236249 1.437860 1.462394 1.656758 1.326772 1.688462 1.736622 1.643663 1.638360 1.651461 1.987880 1.560138 1.502031 1.139075 1.552674 1.604098 1.501234 1.961467 1.723641 1.918864 1.802874 1.956769 1.298697 1.233758 1.769836 1.412851 2.006779 1.608156 1.252291 1.400833 1.723416 1.880350 1.616039 1.903796 2.140878 1.636176 1.674697 1.790157 1.779644 1.672657 1.898447 1.951670 1.613191 2.158421 2.212770 1.717006 2.311599 2.114449 2.320039 2.296438 1.942431 1.998667 2.098735 1.827943 2.029565 1.662924 2.522612 2.329429 2.215485 1.891699 2.282626 1.803217 1.939959 2.192267 1.853159 2.309115 2.873476 2.555013 2.208148 2.526408 2.511613 2.395507 2.223491 2.574858 2.512179 2.648917 2.539741 2.401078 2.631212 2.744147 2.708145 2.630570 2.809969 2.738336 2.981968 2.915601 2.796952 2.789106 2.879646 2.825800 2.863919 2.710924 2.809183 2.879796 2.897819 2.947802 2.852941 2.789084 2.600342 2.791633 2.668582 2.766819 2.753400 2.875076 2.968459 2.706288 2.929302 2.853548 2.845404 2.809832 2.827770 2.799747 2.869027 2.867166 3.122483 2.895513 2.784418 2.978782 3.888653 4.092199 5.011996 5.055362 4.934954 5.387489 57.410560 57.413703 57.400450 57.401151 57.408623 57.401661 57.405641 57.400706 57.389689 57.372609 57.399370 57.396749 57.384567 80.072660 80.072286 105.849997 105.845532 105.840630 105.843445 9.099813289759D+02 PT5450.900S 2017-07-30T14:36:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.403267 -0.244223 -0.288498 -0.407770 -0.206061 -0.415527 -0.089508 -0.541736 -0.076537 -0.500942 -0.453631 0.157563 0.130632 0.451623 -0.503385 -0.603160 0.157975 0.160457 -0.534751 0.285511 0.232224 0.246223 0.288940 0.226055 0.267407 0.214788 0.246613 0.300378 0.333671 0.286360 0.231878 0.370549 0.209849 0.230499 0.239800 0.00000 -14.02212 -9.99091 -9.97918 -9.96751 -9.95881 -9.95558 -9.95512 -9.95166 -9.94944 -9.92073 -9.91152 -9.90926 -9.90087 -9.90069 -0.98223 -0.95672 -0.94360 -0.92031 -0.87243 -0.84687 -0.77063 -0.72966 -0.70524 -0.68687 -0.67412 -0.64264 -0.61124 -0.59576 -0.55875 -0.55059 -0.54521 -0.51673 -0.50901 -0.48805 -0.46669 -0.46056 -0.44443 -0.43251 -0.42514 -0.41369 -0.40354 -0.39525 -0.38310 -0.37786 -0.37705 -0.37457 -0.36519 -0.36164 -0.34722 -0.34574 -0.33816 -0.32471 -0.32114 -0.31376 -0.29855 -0.29667 -0.29468 -0.28992 -0.28473 -0.23404 -0.22377 -0.20361 -0.19943 -0.18776 -0.16364 -0.05350 -0.01835 0.01683 0.02288 0.03465 0.04583 0.08018 0.08280 0.09093 0.09290 0.09728 0.09872 0.10267 0.10733 0.11514 0.12239 0.13025 0.13850 0.14316 0.15704 0.16095 0.16517 0.16974 0.17985 0.18702 0.18777 0.19094 0.19416 0.20588 0.21651 0.22200 0.22696 0.23164 0.24694 0.24985 0.25494 0.26922 0.27172 0.27431 0.28524 0.29475 0.29619 0.30118 0.30631 0.31056 0.31733 0.32345 0.34298 0.35294 0.36341 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|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 1.13240 0.85940 0.95148 0.90638 1.33898 1.12862 0.96070 0.53958 0.38825 0.20044 1.13251 0.85921 0.96867 0.87255 1.30584 1.02863 1.04523 0.46763 0.23529 0.38300 1.13228 0.85947 0.93550 0.90586 1.10772 1.00537 1.32706 0.34891 0.21188 0.49375 1.13229 0.85945 0.94809 0.89938 0.98800 1.17061 1.29926 0.22651 0.38601 0.51963 1.15924 0.83096 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1.64103064e+00 -2.85139961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7515 4.1711 -0.7248 4.5816 -96.6764 -111.5558 -110.1620 -25.6634 -0.5121 1.6190 9.4550 -5.4244 -4.0306 -25.6634 -0.5121 1.6190 1.4425 25.2562 55.4381 30.2576 -37.1412 13.2111 -20.7618 -13.7700 30.0567 13.7965 -5170.7943 -1584.5630 -271.1162 -339.5954 -30.8013 -211.7232 -49.1309 44.2619 -48.0744 -1244.4789 -946.7124 -343.3580 -25.5902 -40.1244 -4.4640 0 -914.2357121 5.749E-9 2.077E-5 7.029587,-4.0329182,-2.9966688,-19.0801264,-0.3807332,1.2036805 C01 [X(C13H16N2O4)] -0.6890807 1.6410306 -0.28514 @ -0.000020222 -0.000010549 0.000006509 -0.000003457 -0.000044943 0.000017920 0.000026827 -0.000010648 0.000029705 0.000040848 0.000017884 -0.000013790 -0.000016418 -0.000002290 0.000035860 -0.000022225 -0.000015716 -0.000040276 0.000008346 -0.000014823 -0.000010515 0.000002010 -0.000010741 0.000010809 0.000008266 0.000009629 -0.000000155 -0.000010544 0.000021448 -0.000011429 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AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149481 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11106.inp" -scrdir="/scratch/" chk=000149481-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 000149481 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 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 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 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 (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| 0.000192 0.000053 0.030710 0.008327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.609259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.1435944610 222 520 222 70 70 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 35 35 35 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 0 248.15009999999984 AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288144 0.000000 7.764264 5.040192 0.000000 8.734136 6.352784 2.677772 0.000000 2.465542 2.306504 6.213547 6.696975 0.000000 5.577564 4.441022 5.647413 4.808320 3.182147 0.000000 3.372429 3.713147 6.808302 6.727666 1.486140 2.490217 0.000000 3.183605 4.649422 8.309231 8.279324 2.389371 3.859196 1.558266 0.000000 1.472376 2.754919 7.393514 8.115930 1.477170 4.545418 2.470886 2.428822 0.000000 2.507435 4.156389 8.559017 8.907414 2.360814 4.686126 2.460176 1.550551 1.542514 0.000000 4.751215 4.282242 6.721800 6.203231 2.501429 1.456620 1.552050 2.599583 3.583964 3.388663 0.000000 3.264607 1.277081 4.949172 5.742669 1.402788 3.226731 2.585023 3.764193 2.490924 3.650894 3.106225 0.000000 4.624318 2.411120 3.814841 4.253613 2.535426 2.526758 3.082660 4.564758 3.887145 4.831288 3.109679 1.505242 0.000000 5.535991 3.755366 4.260065 3.740658 3.201453 1.399130 3.075223 4.615017 4.660547 5.228337 2.550955 2.668538 1.438392 0.000000 5.404404 2.721524 2.514435 3.704716 3.717324 3.787633 4.450566 5.898173 4.900339 6.051113 4.533202 2.437445 1.434603 2.461635 0.000000 6.859325 4.857366 3.668438 2.419841 4.602293 2.390670 4.425308 5.957212 6.065238 6.652988 3.788351 3.923805 2.472522 1.432275 2.803321 0.000000 6.728992 4.100122 1.414602 2.442083 4.953548 4.246024 5.448806 6.970632 6.225487 7.287538 5.309053 3.757650 2.473904 2.852619 1.389850 2.440392 0.000000 7.370807 5.005402 2.371987 1.394425 5.316796 3.690743 5.435684 6.993750 6.726424 7.548851 5.001927 4.350382 2.859231 2.466720 2.434138 1.393335 1.428241 0.000000 7.638892 4.870088 1.464023 4.141224 6.469032 6.571504 7.324857 8.727575 7.436130 8.763143 7.447665 5.135502 4.361700 5.178623 2.927306 4.888059 2.452428 3.716481 0.000000 3.746626 4.145874 6.556037 6.356203 2.144675 2.561614 1.107024 2.214641 3.216108 3.352186 2.157464 2.972037 3.136737 2.998031 4.383709 4.166438 5.234118 5.138509 7.147466 0.000000 3.110381 5.148898 8.683885 8.707030 2.956945 4.541030 2.198193 1.106110 2.877188 2.198764 3.462459 4.309778 5.098745 5.198689 6.340748 6.474162 7.395074 7.450154 9.061503 2.371063 0.000000 4.244512 5.548411 8.991855 8.683466 3.299587 4.005913 2.218529 1.103153 3.397984 2.224888 2.663414 4.602168 5.234981 5.024985 6.633379 6.293704 7.610862 7.460511 9.524936 2.824978 1.775635 0.000000 2.022720 2.420388 7.386086 8.337311 2.121981 5.064325 3.341584 3.403300 1.098355 2.246469 4.180048 2.617865 4.097806 5.035262 4.938358 6.406232 6.305442 6.945365 7.286216 4.149674 3.946429 4.263101 0.000000 3.406059 4.377613 8.763048 9.019177 2.810254 4.686493 2.897097 2.198020 2.178982 1.105525 3.326203 3.912401 5.020567 5.323087 6.268343 6.733295 7.472853 7.676184 9.007370 3.943497 3.092256 2.464685 2.467048 0.000000 2.613491 4.929402 9.495576 9.941058 3.311294 5.747040 3.426025 2.232216 2.193727 1.101271 4.435872 4.579297 5.834350 6.288109 6.992628 7.708582 8.261804 8.578694 9.612306 4.180557 2.465476 2.768037 2.766467 1.790171 0.000000 5.434825 5.356783 7.650851 6.850958 3.421517 2.072514 2.183423 2.719991 4.315364 3.753674 1.105011 4.185040 4.156257 3.400060 5.564733 4.445638 6.237563 5.760885 8.459226 2.621213 3.517334 2.343456 4.992731 3.642930 4.684651 0.000000 4.811391 4.061822 6.921747 6.590624 2.601694 2.140972 2.176056 2.947650 3.447277 3.239604 1.111445 3.086033 3.310059 2.993374 4.677152 4.246101 5.541655 5.362787 7.547119 3.056285 3.977550 2.991892 3.784112 2.850178 4.308476 1.790605 0.000000 6.525609 5.437080 6.066803 4.764848 4.168512 1.018336 3.303925 4.527967 5.499530 5.491160 2.126874 4.234283 3.399404 2.059924 4.518964 2.484491 4.722048 3.876751 7.140601 3.248151 5.168733 4.474868 6.043436 5.439852 6.526414 2.268175 2.804147 0.000000 0.992140 3.848246 7.867034 8.658909 2.627232 5.456779 3.160477 2.913828 2.027141 2.715511 4.672933 3.562856 4.729850 5.487965 5.564148 6.765738 6.803613 7.333564 7.847722 3.286551 2.536250 3.980782 2.860530 3.759114 2.798931 5.250240 4.952194 6.341519 0.000000 5.111989 2.261048 2.837169 4.614163 3.856712 4.661400 4.879042 6.187946 4.779881 6.109045 5.180985 2.505391 2.147739 3.428665 1.093873 3.896090 2.177688 3.443310 2.667024 4.894869 6.584892 7.029610 4.655355 6.367013 6.958012 6.257498 5.212151 5.478005 5.395776 0.000000 7.657714 5.857289 4.512727 2.628254 5.344771 2.599015 4.903775 6.357220 6.808200 7.203818 4.052371 4.848244 3.470472 2.197974 3.898555 1.095642 3.424220 2.140911 5.830302 4.602930 6.876485 6.524677 7.216650 7.233004 8.261208 4.463497 4.582187 2.237430 7.497593 4.991379 0.000000 9.045888 6.516313 2.107134 0.995109 7.154239 5.600277 7.350555 8.907583 8.517768 9.437945 6.941478 6.078685 4.653372 4.412462 3.810056 3.225483 2.427262 1.945854 3.510124 6.984229 9.308419 9.393794 8.663917 9.577120 10.449458 7.665871 7.276345 5.659021 9.013961 4.548718 3.588735 0.000000 7.011596 4.564793 2.125787 4.667567 6.116805 6.596100 7.015588 8.346688 7.001917 8.384545 7.363697 4.866120 4.274771 5.233485 2.907222 5.124755 2.765725 4.086296 1.106721 6.765086 8.564298 9.218602 6.916807 8.752382 9.160330 8.379511 7.542274 7.240266 7.168287 2.456364 6.115210 4.131669 0.000000 7.421683 4.418165 2.126325 4.652686 6.258889 6.562176 7.245477 8.596438 7.119232 8.461314 7.316093 4.869832 4.274026 5.215300 2.903947 5.102990 2.756225 4.071178 1.106578 7.236202 9.026592 9.389039 6.819455 8.606614 9.307003 8.368747 7.253521 7.197470 7.763490 2.446369 6.084946 4.119181 1.807160 0.000000 8.683960 5.941752 2.054242 4.542360 7.566140 7.554781 8.400760 9.813559 8.524243 9.861059 8.494101 6.235422 5.429240 6.156714 3.999168 5.708303 3.338133 4.425723 1.099923 8.184859 10.127630 10.605642 8.357377 10.104089 10.702581 9.487053 8.601769 8.058754 8.882546 3.761583 6.566159 3.730599 1.807653 1.807924 0.000000 C13H16N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:19,8,10,15,16,11,7,13,14,18,17,9,12,6,5,4,1,2,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:35OO1OONNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s6s7;s2s5;s12;s6s13;s13;s14;s3s15;s4s16s17;s3;s7;s8;s8;s9;s10;s10;s11;s11;s6;s1;s15;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7475028 0.2244221 0.1794898 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= 10731 NPrTT= 55062 LenC2= 9525 LenP2D= 31093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.901215811699 -913.772200033243 0.129015778457 -914.079426756225 -0.307226722982 -914.184208187578 -0.104781431353 -914.230234314782 -0.046026127204 -914.235326896701 -0.005092581919 -914.235811070308 -0.000484173607 -914.235937373620 -0.000126303312 -914.235953648775 -0.000016275155 -914.235722725400 0.000230923375 -914.235721415670 0.000001309730 -914.235723521970 -0.000002106300 -914.235723521957 0.000000000012 -914.235723646365 -0.000000124408 -914.235723650646 -0.000000004281 -914.235723650922 -0.000000000276 -914.235723651014 -0.000000000093 -914.235723650988 0.000000000026 -914.235723651 18 9.099813016305e+02 -5.078863655677e+03 1.783503035935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.74D+02 1.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.65D+02 2.46D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.53D-01 7.05D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.42D-04 2.17D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.87D-08 2.75D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.92D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.76D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.859 6.683 178.331 4.889 -4.306 99.502 413.112 1.718 371.897 15.994 -23.439 170.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2743.400S 2017-07-30T14:48:12.000+02:00 -18.79857 -18.78814 -18.75483 -18.71488 -14.02410 -14.02211 -9.99092 -9.97918 -9.96751 -9.95881 -9.95558 -9.95511 -9.95167 -9.94944 -9.92073 -9.91152 -9.90926 -9.90087 -9.90069 -0.98223 -0.95672 -0.94360 -0.92031 -0.87243 -0.84687 -0.77063 -0.72966 -0.70524 -0.68687 -0.67412 -0.64264 -0.61124 -0.59576 -0.55875 -0.55059 -0.54521 -0.51673 -0.50901 -0.48805 -0.46669 -0.46056 -0.44443 -0.43251 -0.42514 -0.41369 -0.40354 -0.39525 -0.38310 -0.37786 -0.37705 -0.37457 -0.36519 -0.36164 -0.34722 -0.34574 -0.33816 -0.32471 -0.32114 -0.31376 -0.29856 -0.29667 -0.29468 -0.28991 -0.28473 -0.23404 -0.22377 -0.20362 -0.19943 -0.18776 -0.16364 -0.05350 -0.01835 0.01683 0.02288 0.03465 0.04584 0.08017 0.08280 0.09092 0.09290 0.09728 0.09872 0.10267 0.10733 0.11513 0.12239 0.13024 0.13851 0.14316 0.15704 0.16095 0.16516 0.16974 0.17985 0.18702 0.18776 0.19093 0.19416 0.20589 0.21650 0.22200 0.22697 0.23164 0.24694 0.24985 0.25494 0.26923 0.27169 0.27432 0.28524 0.29475 0.29616 0.30116 0.30631 0.31056 0.31736 0.32343 0.34300 0.35294 0.36340 0.36585 0.37671 0.38009 0.38383 0.38724 0.40055 0.40318 0.41348 0.41804 0.42025 0.43385 0.44007 0.44659 0.44840 0.45737 0.46939 0.48533 0.49064 0.50761 0.51780 0.53226 0.53294 0.55201 0.56055 0.57870 0.59015 0.61188 0.62859 0.64865 0.66173 0.67516 0.69815 0.69932 0.70818 0.72088 0.74204 0.76695 0.79714 0.81025 0.82405 0.83040 0.83271 0.84978 0.86441 0.87079 0.88308 0.91213 0.92161 0.93500 0.93799 0.95555 0.97088 0.98096 0.99857 1.01119 1.03441 1.04463 1.05443 1.05817 1.06907 1.08112 1.09621 1.10241 1.11529 1.12831 1.14025 1.16433 1.16743 1.17689 1.19804 1.22737 1.23475 1.25609 1.29585 1.34508 1.39542 1.41564 1.49002 1.54754 1.71652 1.75044 1.76869 1.80072 22.27637 22.47138 22.51205 22.51384 22.52912 22.59383 22.60181 22.61355 22.62507 22.65398 22.69665 22.72220 22.79827 31.52116 31.55031 41.51203 41.52716 41.55660 41.58797 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 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 -0.406229 -0.298577 -0.327816 -0.429197 -0.208778 -0.420882 -0.059585 -0.508935 -0.087895 -0.497971 -0.450514 0.177358 0.088565 0.464968 -0.463826 -0.600341 0.198472 0.170625 -0.523048 0.264173 0.226331 0.232194 0.286485 0.227221 0.258514 0.210490 0.239465 0.301565 0.325650 0.293164 0.233298 0.383704 0.230279 0.233668 0.237404 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 O O O O N N C C C C C C C C C C C C C -0.080579 -0.298577 -0.327816 -0.045493 -0.208778 -0.119317 0.204589 -0.050410 0.198591 -0.012236 -0.000558 0.177358 0.088565 0.464968 -0.170662 -0.367043 0.198472 0.170625 0.178303 0.00000 -6.75070117e-01 -1.61274083e+00 4.37945503e-01 2.45858649e+02 6.68254884e+00 1.78331032e+02 4.88939660e+00 -4.30568928e+00 9.95023387e+01 -7.6558 -0.0007 -0.0004 0.0008 5.8172 8.6728 37.0535 49.5564 70.7607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0344 49.5520 70.7489 102.2923 122.1561 134.6872 150.4227 168.3670 189.6674 198.7153 227.5091 238.2682 256.0358 271.0290 296.1417 319.0638 346.4043 367.2816 389.8059 404.2539 433.3858 448.1858 459.5847 489.3886 518.9597 528.3067 574.1010 605.8470 636.3234 646.2723 681.3797 691.5386 723.3933 741.0843 757.3253 792.2069 811.8647 840.9965 856.0337 885.5112 906.0974 937.7560 941.5059 977.8140 993.9781 1020.5059 1049.3121 1082.3671 1084.8986 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