Gaussian 09 GINC-KIMIK2070 CBGUSER 000128460 EM64L-G09RevD.01 2-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 332.19370639999977 0 1 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22590.inp" -scrdir="/scratch/" chk=000128460.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 000128460 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 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 18 18 19 19 19 20 20 21 21 23 23 24 24 10 17 14 22 37 22 25 38 8 11 13 9 10 14 15 12 19 26 27 17 18 16 28 16 17 29 22 20 21 30 31 32 23 33 24 34 25 35 25 36 1.3423 1.3411 1.2247 1.3498 0.9811 1.2187 1.361 0.9726 1.4145 1.4617 1.3832 1.4142 1.4065 1.4871 1.4016 1.3987 1.5166 1.0997 1.0923 1.3906 1.448 1.3378 1.0859 1.4831 1.3912 1.0865 1.4633 1.3939 1.3941 1.0946 1.0953 1.0945 1.3949 1.0873 1.3949 1.0875 1.395 1.0868 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 25 8 8 11 7 7 9 8 8 14 1 1 8 7 7 7 19 19 26 10 10 17 7 7 16 3 3 9 9 9 17 13 13 14 2 2 12 12 12 20 11 11 11 30 30 31 18 18 23 18 18 24 4 4 5 20 20 25 21 21 25 6 6 23 4 6 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 11 13 13 9 10 10 14 15 15 8 12 12 19 26 27 26 27 27 17 18 18 16 28 28 9 16 16 17 29 29 14 22 22 12 15 15 20 21 21 30 31 32 31 32 32 23 33 33 24 34 34 5 16 16 25 35 35 25 36 36 23 24 24 112.0659 108.8993 119.9412 119.3938 120.6649 119.5655 123.2789 117.1555 119.8715 121.4684 118.6601 121.0381 117.585 121.3769 110.1395 108.7549 114.4465 106.8871 113.5381 102.4285 120.3036 119.9803 119.7161 126.117 112.814 121.069 121.4899 121.3506 117.1596 119.8671 121.3584 118.7745 117.8924 118.5038 123.6038 120.8332 119.3384 119.8284 119.9364 119.9432 120.1204 111.6139 111.3637 110.2013 107.6802 107.9412 107.8884 119.9401 120.982 119.0779 119.9477 120.976 119.0763 125.7654 109.6658 124.5688 120.0051 119.2863 120.7085 119.992 119.6707 120.3373 120.0051 120.0001 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 11 11 13 13 8 8 8 13 13 13 8 8 11 11 7 7 10 10 7 7 9 9 8 8 15 15 8 8 14 14 1 1 8 8 7 7 7 26 26 26 27 27 27 10 10 18 18 10 10 17 17 7 7 28 28 3 3 9 9 9 9 29 29 13 13 14 14 12 12 21 21 12 12 20 20 18 18 33 33 18 18 34 34 20 20 35 35 21 21 36 36 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 25 25 8 8 8 8 11 11 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 16 23 24 9 10 9 10 19 26 27 19 26 27 16 28 16 28 14 15 14 15 1 12 1 12 3 16 3 16 17 29 17 29 17 18 17 18 30 31 32 30 31 32 30 31 32 2 15 2 15 20 21 20 21 14 22 14 22 13 22 13 22 2 12 2 12 4 5 4 5 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 6 24 6 24 6 23 6 23 0.0124 179.9972 -0.0012 179.9947 -179.9563 0.0488 0.1408 -179.8542 90.0077 -153.1665 -39.3361 -90.0906 26.7351 140.5656 -0.1342 179.8878 179.9635 -0.0145 -0.028 179.9762 179.9673 -0.0286 0.0069 -179.986 -179.9882 0.019 179.954 -0.0947 -0.05 179.9012 0.0218 -179.9887 -179.9741 0.0154 -179.9957 0.0019 -0.0026 179.995 -62.8416 57.5402 177.2349 179.1744 -60.4437 59.2509 66.9911 -172.6271 -52.9324 179.9849 -0.0051 -0.0127 179.9973 -89.9988 89.9889 89.9987 -90.0135 0.0051 -179.9986 179.9814 -0.0223 -179.9414 0.0626 0.1073 -179.8887 -179.9945 -0.0044 0.0158 -179.9941 -149.9921 29.9929 30.004 -150.0111 179.9908 0.0105 0.0031 -179.9773 -179.9896 -0.0036 -0.0018 179.9842 -0.0034 -179.9994 179.9773 -0.0186 0.0009 179.9958 -179.9853 0.0095 179.9985 0.0025 -0.0056 179.9984 -179.9973 -0.0013 0.0079 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 12888 LenP2D= 40857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00277 0.00480 0.00815 0.00906 0.01301 0.01600 0.01622 0.01722 0.01921 0.01940 0.02007 0.02031 0.02123 0.02155 0.02156 0.02156 0.02160 0.02163 0.02164 0.02171 0.02178 0.02188 0.02202 0.02244 0.02401 0.02426 0.02570 0.02851 0.04355 0.04980 0.05370 0.05579 0.05830 0.06741 0.09644 0.12991 0.14846 0.15861 0.15930 0.15980 0.16001 0.16009 0.16016 0.16022 0.16076 0.16260 0.16371 0.20894 0.22082 0.22480 0.23088 0.23133 0.23566 0.24250 0.24561 0.24895 0.24950 0.24978 0.24995 0.25007 0.25049 0.25207 0.25489 0.26320 0.29416 0.30663 0.30928 0.32651 0.33755 0.34186 0.34282 0.34333 0.34692 0.35168 0.35194 0.35211 0.35218 0.35252 0.35289 0.35627 0.35960 0.36256 0.39962 0.41779 0.42077 0.42344 0.43144 0.43805 0.45239 0.45651 0.46269 0.46329 0.46516 0.46722 0.46880 0.47797 0.48549 0.51533 0.52380 0.52874 0.53472 0.55776 0.56356 0.57086 0.66361 0.90438 0.94161 RFO step: Lambda=-9.41232155D-08. 1 2 3 0.00218616 0.00000222 0.00000000 0.00000153 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.67701 2.65939 2.40255 2.62518 1.88447 2.38989 2.64877 1.87000 2.68690 2.83908 2.59273 2.70912 2.69300 2.84621 2.67222 2.66993 2.90981 2.08502 2.07532 2.69149 2.81208 2.63365 2.06864 2.77583 2.62438 2.06761 2.80541 2.68513 2.69041 2.08270 2.08691 2.08761 2.66074 2.06660 2.65514 2.06653 2.67625 2.07380 2.67288 2.06647 1.88217 1.94098 2.16814 2.07655 2.03562 2.06618 2.17674 2.04025 2.15063 2.09293 2.03961 2.07728 2.02449 2.18089 1.96483 1.85172 1.90589 1.92228 1.93787 1.87735 1.99944 2.14328 2.14046 2.20019 2.02855 2.05443 2.09306 2.20725 1.98287 2.09481 2.05725 2.13109 2.08981 1.99166 2.20171 2.06503 2.05984 2.15801 2.10090 2.11924 2.06301 1.94464 1.93944 1.90975 1.89967 1.88101 1.88754 2.11330 2.09229 2.07757 2.11601 2.09150 2.07559 2.11674 2.00045 2.16599 2.08847 2.09099 2.10372 2.08776 2.11825 2.07717 2.14723 2.03819 2.09776 0.00040 3.14012 -0.00854 3.13107 -3.05519 0.09042 0.00213 -3.13544 1.38632 -2.79314 -0.77445 -1.67280 0.43092 2.44961 0.01028 -3.13424 3.07393 -0.07058 -0.00544 3.14044 3.13244 -0.00486 -0.02972 -3.13472 3.11584 0.01084 3.13793 -0.00242 -0.00783 3.13500 -0.00263 3.12908 -3.14020 -0.00849 -3.11440 0.02413 -0.00841 3.13012 -1.10085 1.02087 3.10403 3.11967 -1.04180 1.04136 1.04209 -3.11938 -1.03622 -3.11419 0.00007 0.03046 -3.13846 -2.39200 0.75846 0.74628 -2.38644 -0.01881 3.12705 3.12575 -0.01159 -3.12661 0.01017 0.01365 -3.13275 3.11958 0.00524 -0.01171 -3.12605 -3.13173 0.00793 0.01444 -3.12909 3.14074 0.00658 -0.00945 3.13958 3.13432 0.00719 0.00141 -3.12572 0.00966 -3.13492 -3.13931 -0.00070 0.00630 -3.13186 3.13355 -0.00461 3.13782 -0.00173 -0.00077 -3.14032 3.13736 -0.00615 -0.00758 3.13209 0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00012 0.00001 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00012 0.00010 0.00003 0.00005 -0.00012 0.00005 0.00001 -0.00011 -0.00003 0.00014 0.00003 0.00004 -0.00023 0.00005 -0.00005 0.00005 0.00001 -0.00001 0.00007 -0.00018 -0.00004 0.00001 0.00009 -0.00002 0.00000 0.00009 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00006 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00002 -0.00010 0.00000 0.00011 -0.00012 0.00002 -0.00004 -0.00006 0.00010 -0.00013 0.00009 0.00005 -0.00007 -0.00002 0.00017 -0.00008 -0.00001 0.00002 -0.00008 0.00011 -0.00003 0.00001 -0.00007 0.00005 0.00006 -0.00011 0.00005 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00014 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-0.00081 -0.00082 -0.00084 -0.00021 -0.00016 -0.00043 -0.00038 -0.00031 -0.00037 -0.00028 -0.00034 0.00026 0.00045 0.00023 0.00042 0.00007 -0.00010 0.00013 -0.00003 -0.00002 0.00001 -0.00008 -0.00005 0.00007 0.00018 -0.00011 0.00000 0.00027 0.00027 0.00029 0.00034 0.00034 0.00036 0.00024 0.00024 0.00026 0.00030 -0.00030 0.00019 -0.00040 0.00025 0.00012 0.00037 0.00023 -0.00022 -0.00012 -0.00027 -0.00017 0.00018 0.00006 0.00035 0.00024 -0.00023 0.00036 -0.00026 0.00033 -0.00035 -0.00042 -0.00024 -0.00031 -0.00010 -0.00001 0.00003 0.00012 0.00005 0.00006 -0.00008 -0.00007 0.00004 0.00005 -0.00006 -0.00005 0.00008 0.00006 0.00006 0.00004 -0.00001 -0.00005 -0.00002 -0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00016 0.00005 0.00003 0.00003 -0.00012 0.00001 0.00000 -0.00011 0.00000 0.00008 0.00003 0.00000 -0.00023 0.00006 -0.00006 0.00003 0.00002 -0.00002 0.00010 -0.00023 -0.00002 0.00002 0.00015 -0.00004 -0.00001 0.00001 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00010 -0.00007 0.00008 0.00010 -0.00012 0.00003 -0.00003 -0.00007 0.00010 -0.00008 0.00002 0.00006 -0.00013 -0.00007 0.00014 -0.00004 0.00006 0.00004 -0.00010 0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00006 -0.00012 0.00005 -0.00001 0.00007 -0.00006 -0.00007 -0.00001 0.00008 -0.00008 -0.00001 0.00007 -0.00008 0.00007 0.00002 0.00013 -0.00003 0.00002 -0.00003 -0.00017 0.00008 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00002 -0.00010 0.00012 0.00002 -0.00006 0.00003 -0.00002 0.00002 0.00000 -0.00042 -0.00058 0.00038 0.00039 0.00233 0.00248 0.00099 0.00115 -0.00335 -0.00352 -0.00344 -0.00204 -0.00221 -0.00213 -0.00029 -0.00009 -0.00153 -0.00133 -0.00144 -0.00098 -0.00158 -0.00112 0.00152 0.00141 0.00167 0.00156 0.00088 0.00108 0.00043 0.00064 -0.00002 -0.00020 0.00040 0.00023 -0.00085 -0.00058 -0.00074 -0.00046 0.00120 0.00123 0.00132 0.00140 0.00143 0.00152 0.00133 0.00136 0.00145 0.00009 -0.00054 -0.00018 -0.00082 -0.00028 -0.00054 0.00002 -0.00024 -0.00003 -0.00010 -0.00024 -0.00031 -0.00011 -0.00003 -0.00033 -0.00025 0.00028 0.00091 0.00046 0.00110 0.00035 0.00019 0.00027 0.00011 -0.00023 -0.00029 0.00002 -0.00004 0.00015 0.00015 -0.00010 -0.00010 0.00005 -0.00001 0.00011 0.00005 0.00011 -0.00002 0.00011 -0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00004 0.00008 0.00008 2.67704 2.65955 2.40261 2.62521 1.88450 2.38977 2.64878 1.86999 2.68679 2.83908 2.59281 2.70915 2.69300 2.84598 2.67228 2.66987 2.90983 2.08504 2.07531 2.69159 2.81185 2.63363 2.06866 2.77599 2.62434 2.06760 2.80542 2.68517 2.69038 2.08276 2.08690 2.08761 2.66078 2.06660 2.65517 2.06655 2.67628 2.07381 2.67287 2.06648 1.88212 1.94095 2.16805 2.07648 2.03570 2.06628 2.17662 2.04028 2.15060 2.09287 2.03971 2.07720 2.02451 2.18095 1.96470 1.85165 1.90602 1.92224 1.93793 1.87739 1.99934 2.14334 2.14051 2.20022 2.02854 2.05442 2.09312 2.20713 1.98293 2.09480 2.05731 2.13103 2.08974 1.99165 2.20179 2.06495 2.05983 2.15808 2.10082 2.11931 2.06302 1.94476 1.93941 1.90977 1.89964 1.88084 1.88761 2.11330 2.09228 2.07758 2.11599 2.09150 2.07560 2.11679 2.00038 2.16601 2.08845 2.09089 2.10383 2.08778 2.11820 2.07720 2.14721 2.03821 2.09776 -0.00002 3.13954 -0.00816 3.13146 -3.05286 0.09290 0.00312 -3.13430 1.38297 -2.79666 -0.77789 -1.67484 0.42871 2.44748 0.00998 -3.13433 3.07240 -0.07192 -0.00688 3.13946 3.13086 -0.00598 -0.02820 -3.13331 3.11751 0.01240 3.13881 -0.00134 -0.00740 3.13564 -0.00266 3.12888 -3.13980 -0.00826 -3.11525 0.02355 -0.00915 3.12966 -1.09965 1.02210 3.10535 3.12107 -1.04037 1.04288 1.04342 -3.11802 -1.03477 -3.11410 -0.00047 0.03028 -3.13927 -2.39228 0.75792 0.74630 -2.38668 -0.01883 3.12694 3.12551 -0.01190 -3.12672 0.01014 0.01332 -3.13300 3.11986 0.00615 -0.01125 -3.12495 -3.13138 0.00811 0.01471 -3.12898 3.14050 0.00629 -0.00943 3.13954 3.13447 0.00734 0.00131 -3.12582 0.00971 -3.13492 -3.13920 -0.00065 0.00641 -3.13188 3.13366 -0.00462 3.13779 -0.00177 -0.00074 -3.14030 3.13731 -0.00619 -0.00751 3.13217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.008315 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.838209e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 18 18 19 19 19 20 20 21 21 23 23 24 24 10 17 14 22 37 22 25 38 8 11 13 9 10 14 15 12 19 26 27 17 18 16 28 16 17 29 22 20 21 30 31 32 23 33 24 34 25 35 25 36 1.4166 1.4073 1.2714 1.3892 0.9972 1.2647 1.4017 0.9896 1.4218 1.5024 1.372 1.4336 1.4251 1.5062 1.4141 1.4129 1.5398 1.1033 1.0982 1.4243 1.4881 1.3937 1.0947 1.4689 1.3888 1.0941 1.4846 1.4209 1.4237 1.1021 1.1043 1.1047 1.408 1.0936 1.405 1.0936 1.4162 1.0974 1.4144 1.0935 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 22 25 8 8 11 7 7 9 8 8 14 1 1 8 7 7 7 19 19 26 10 10 17 7 7 16 3 3 9 9 9 17 13 13 14 2 2 12 12 12 20 11 11 11 30 30 31 18 18 23 18 18 24 4 4 5 20 20 25 21 21 25 6 6 23 4 6 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 11 13 13 9 10 10 14 15 15 8 12 12 19 26 27 26 27 27 17 18 18 16 28 28 9 16 16 17 29 29 14 22 22 12 15 15 20 21 21 30 31 32 31 32 32 23 33 33 24 34 34 5 16 16 25 35 35 25 36 36 23 24 24 107.8405 111.2101 124.2254 118.9776 116.6324 118.3835 124.7183 116.8978 123.2221 119.9162 116.8612 119.0193 115.9945 124.9556 112.5764 106.0957 109.1993 110.1387 111.0316 107.5644 114.5593 122.8011 122.6394 126.0617 116.2276 117.7104 119.9236 126.466 113.6103 120.0235 117.8716 122.1023 119.7374 114.1135 126.1486 118.3174 118.0201 123.6447 120.373 121.4235 118.2017 111.4196 111.1218 109.4204 108.8431 107.7742 108.1479 121.0834 119.8792 119.0361 121.2385 119.8339 118.9225 121.2801 114.6175 124.1023 119.6606 119.8049 120.5342 119.6198 121.3668 119.0131 123.0273 116.7798 120.1928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 11 11 13 13 8 8 8 13 13 13 8 8 11 11 7 7 10 10 7 7 9 9 8 8 15 15 8 8 14 14 1 1 8 8 7 7 7 26 26 26 27 27 27 10 10 18 18 10 10 17 17 7 7 28 28 3 3 9 9 9 9 29 29 13 13 14 14 12 12 21 21 12 12 20 20 18 18 33 33 18 18 34 34 20 20 35 35 21 21 36 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 22 22 25 25 8 8 8 8 11 11 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 16 23 24 9 10 9 10 19 26 27 19 26 27 16 28 16 28 14 15 14 15 1 12 1 12 3 16 3 16 17 29 17 29 17 18 17 18 30 31 32 30 31 32 30 31 32 2 15 2 15 20 21 20 21 14 22 14 22 13 22 13 22 2 12 2 12 4 5 4 5 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 6 24 6 24 6 23 6 0.0227 179.9154 -0.4893 179.3974 -175.0495 5.1809 0.1219 -179.6477 79.4303 -160.0354 -44.3728 -95.8445 24.6898 140.3524 0.5887 -179.5787 176.1232 -4.0442 -0.3119 179.9339 179.4757 -0.2784 -1.7031 -179.6062 178.5242 0.6211 179.7902 -0.1389 -0.4486 179.6222 -0.1509 179.2833 -179.9204 -0.4862 -178.4418 1.3825 -0.4817 179.3426 -63.074 58.4914 177.8478 178.7438 -59.6907 59.6657 59.7071 -178.7275 -59.3711 -178.4299 0.0042 1.7454 -179.8204 -137.0515 43.4567 42.7587 -136.7331 -1.0775 179.1665 179.0922 -0.6638 -179.1414 0.5828 0.7822 -179.4936 178.7385 0.3 -0.671 -179.1096 -179.435 0.4542 0.8274 -179.2834 179.9509 0.3769 -0.5412 179.8849 179.5831 0.4121 0.0806 -179.0904 0.5535 -179.6175 -179.869 -0.04 0.3609 -179.4425 179.5392 -0.2642 179.7838 -0.0992 -0.0438 -179.9268 179.7575 -0.3524 -0.4345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.19370639999977 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13092 0.86134 1.02341 0.91254 1.38504 1.17227 1.39050 0.45350 0.33836 0.48708 1.13093 0.86134 1.02611 0.90557 1.31585 1.23656 1.38958 0.41597 0.37397 0.48606 1.13245 0.85922 0.97212 0.84693 1.31160 1.10439 0.98661 0.40452 0.22664 0.34494 1.13233 0.85936 0.95722 0.87263 1.09158 1.13948 1.23923 0.27564 0.32772 0.47481 1.13246 0.85923 0.97171 0.84065 1.22028 1.13627 1.05075 0.33866 0.32489 0.35994 1.13224 0.85949 0.94760 0.88166 1.05353 1.30024 1.13122 0.27764 0.50737 0.31632 1.15911 0.83108 0.81988 0.71500 0.97711 0.97796 1.14888 0.05623 0.07318 0.39937 1.17423 0.81380 0.75303 0.34540 0.88850 0.88946 0.84748 -0.00924 -0.05025 0.21108 1.17427 0.81371 0.74980 0.46581 0.92717 0.90500 0.80715 -0.11584 -0.22071 0.23028 1.17431 0.81372 0.77001 0.27174 0.92435 0.74793 0.88479 -0.01244 0.04611 0.19138 1.17423 0.81423 0.73453 0.63879 0.97705 0.76382 0.93018 0.17558 0.06301 0.12145 1.17419 0.81374 0.74508 0.46944 0.94005 0.91523 0.81597 -0.07765 0.05563 0.29829 1.17435 0.81382 0.76338 0.48427 0.84029 1.00057 0.77291 0.15241 0.12984 0.20253 1.17443 0.81366 0.78011 0.32294 0.91826 0.88314 0.73980 0.03124 0.09505 0.17309 1.17427 0.81397 0.74593 0.59863 0.91149 0.96832 0.77575 0.16350 0.24340 0.22036 1.17417 0.81384 0.74420 0.43904 0.90230 0.92331 0.85205 -0.04518 -0.13799 0.23986 1.17435 0.81379 0.77387 0.26996 0.88158 0.81602 0.85182 -0.01475 -0.04107 0.17751 1.17421 0.81383 0.74681 0.41743 0.89912 0.83239 0.92983 -0.13602 0.19119 -0.20785 1.17420 0.81435 0.72788 0.66909 0.93819 0.92196 0.87368 0.22522 0.20731 0.12322 1.17436 0.81395 0.75401 0.52421 0.92155 0.76868 0.93754 0.06711 0.22071 0.16142 1.17437 0.81396 0.75422 0.52867 0.92387 0.76727 0.93586 0.06338 0.23129 0.14602 1.17447 0.81383 0.80294 0.19364 0.93473 0.81026 0.76319 0.16940 0.09681 0.15573 1.17428 0.81410 0.74470 0.53258 0.92764 0.81942 0.91327 0.13934 0.27172 0.09426 1.17430 0.81410 0.74879 0.53049 0.92538 0.79735 0.92799 0.07469 0.23452 0.13488 1.17439 0.81401 0.77942 0.27143 0.77931 0.81141 0.97407 -0.00549 0.17567 -0.08834 0.51763 0.25378 0.51454 0.21417 0.51559 0.20661 0.50606 0.18402 0.51395 0.24149 0.51326 0.25062 0.51258 0.25847 0.51869 0.23366 0.51832 0.23097 0.51854 0.25656 0.51469 0.22820 0.48001 0.13952 0.49318 0.15021 3.2016 4.6637 -0.2334 5.6617 -146.1964 -144.5787 -133.7477 -0.2684 -19.0024 -1.1275 -4.6888 -3.0711 7.7599 -0.2684 -19.0024 -1.1275 80.4864 30.4351 4.3863 -11.4579 -26.5120 -45.0490 34.0060 -6.3690 7.6034 -18.2173 -10246.2100 -2051.9108 -445.1025 688.2011 -977.7894 -79.2468 27.3806 15.7592 13.1240 -2279.3233 -1706.3546 -433.3381 -66.4635 -19.3270 11.1535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.19370639999977 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829219 0.000000 6.126140 4.992398 0.000000 7.582755 7.686294 2.791873 0.000000 7.059761 8.584865 4.366035 2.313797 0.000000 6.233731 6.311744 10.748594 13.029556 13.064605 0.000000 2.923140 5.651732 4.204461 4.872967 4.136691 9.015569 0.000000 2.448728 4.231112 3.722341 5.207265 5.068357 8.013452 1.421849 0.000000 3.736025 3.699603 2.407353 4.418382 4.915102 8.616485 2.452516 1.433603 0.000000 1.416615 3.680545 4.842770 6.601837 6.466477 6.599839 2.522012 1.425074 2.436094 0.000000 2.732929 6.652030 5.699742 6.100680 4.897210 8.943324 1.502378 2.584908 3.866328 3.081245 0.000000 2.399465 2.431169 5.100048 7.300896 7.529287 5.730816 3.831652 2.516781 2.885674 1.412865 4.492939 0.000000 4.292406 6.391199 3.672364 3.654666 2.772153 10.321564 1.372015 2.407130 2.768712 3.744856 2.446950 4.923146 0.000000 5.032693 4.882534 1.271376 2.930778 3.788380 10.119590 2.934730 2.586450 1.506151 3.851694 4.429086 4.389491 2.476062 0.000000 4.200053 2.396953 2.783889 5.342022 6.201303 7.985301 3.749173 2.465141 1.414077 2.783929 5.047004 2.479713 4.182779 2.488521 0.000000 5.186360 6.155189 2.448266 2.419075 2.430768 10.864788 2.464934 2.883654 2.489653 4.306999 3.782216 5.207409 1.393665 1.468907 3.777585 0.000000 3.673088 1.407288 4.172645 6.683604 7.341836 6.612776 4.245276 2.824223 2.427648 2.386948 5.266548 1.424275 5.026792 3.776716 1.388760 4.917192 0.000000 2.840134 2.894714 6.551946 8.788371 8.944627 4.242789 5.068471 3.881315 4.373745 2.547257 5.426015 1.488091 6.270610 5.877149 3.844761 6.665415 2.555234 0.000000 3.067743 7.069819 6.393852 6.812224 5.585785 8.918289 2.530693 3.340855 4.569475 3.602268 1.539804 4.895910 3.349196 5.172903 5.636390 4.583496 5.742550 5.665766 0.000000 4.064886 2.889460 7.202564 9.608605 9.943440 3.745728 6.199555 4.957103 5.233377 3.725158 6.605586 2.524209 7.339636 6.690177 4.453030 7.613476 3.103421 1.420909 6.633173 0.000000 2.858230 4.120406 7.534312 9.584590 9.503982 3.691116 5.481285 4.514866 5.262514 3.125082 5.538213 2.539775 6.772647 6.747696 4.938736 7.357894 3.745354 1.423705 5.876574 2.440885 0.000000 6.586442 7.503166 3.105289 1.389187 1.264675 12.348245 3.735702 4.354382 3.916649 5.779381 4.829184 6.688028 2.415940 2.633305 5.106530 1.484561 6.328776 8.149326 5.567883 9.080911 8.826414 0.000000 4.990822 4.095138 8.602033 11.005333 11.275450 2.476731 7.419624 6.245460 6.614477 4.929408 7.656527 3.822311 8.622070 8.083850 5.840465 8.972971 4.472541 2.463181 7.608968 1.408003 2.821097 10.447640 0.000000 4.066200 5.040144 8.880039 10.982002 10.887008 2.398295 6.828097 5.898292 6.635737 4.491038 6.754383 3.831571 8.142077 8.129542 6.217662 8.754681 4.939077 2.464926 6.959802 2.824310 1.405041 10.224601 2.453782 0.000000 4.989316 5.029494 9.353835 11.630499 11.703216 1.401669 7.689861 6.641192 7.216101 5.237558 7.720014 4.330540 8.974713 8.718824 6.597483 9.479174 5.232727 2.842483 7.752776 2.441652 2.437044 10.963468 1.416211 1.414427 0.000000 3.764404 7.583464 6.057739 5.974431 4.428833 9.939741 2.096104 3.413251 4.536568 4.089019 1.103346 5.498723 2.477450 4.804984 5.822372 3.862699 6.185996 6.463995 2.181338 7.678562 6.503805 4.622497 8.726049 7.708693 8.738146 0.000000 2.166023 6.496018 6.227365 6.880188 5.783609 8.211819 2.132695 2.794199 4.179942 2.851596 1.098212 4.203249 3.268311 4.977269 5.186283 4.523071 5.170750 4.932805 2.188796 6.206377 4.798737 5.655580 7.146753 5.960666 7.039599 1.776169 0.000000 4.920188 7.466317 4.570632 3.918636 2.351902 11.095323 2.099582 3.380735 3.863101 4.616385 2.556174 5.883303 1.094675 3.458563 5.277172 2.135286 6.089873 7.163516 3.381275 8.266187 7.551093 2.538737 9.505501 8.887661 9.781449 2.130957 3.471718 0.000000 5.294107 2.650211 2.391887 5.161948 6.412233 8.729863 4.606021 3.443189 2.154839 3.877843 5.990093 3.475111 4.790248 2.633164 1.094131 4.083157 2.177335 4.731975 6.582660 5.156428 5.871351 5.217597 6.514546 7.093063 7.369330 6.687827 6.197840 5.870612 0.000000 2.527689 6.376898 6.379371 7.207414 6.281275 8.022251 2.834398 3.162295 4.375331 3.085142 2.196626 4.210567 3.857258 5.218638 5.222995 4.928537 5.132493 4.850050 1.102118 5.695646 5.159726 6.073303 6.640846 6.189612 6.857713 3.105369 2.549757 4.147615 6.204162 0.000000 3.992860 7.483309 6.198256 6.325402 5.035740 9.800265 2.795506 3.715288 4.708238 4.258400 2.194567 5.509081 3.194417 5.039033 5.849832 4.309938 6.154423 6.410684 1.104348 7.283639 6.785302 5.101145 8.331005 7.900525 8.607313 2.535472 3.108223 3.089394 6.686381 1.794562 0.000000 3.588544 7.966929 7.466799 7.747790 6.316474 9.133540 3.473949 4.324920 5.617528 4.418184 2.173150 5.689544 4.257511 6.231659 6.661909 5.561622 6.667493 6.272224 1.104717 7.245093 6.278032 6.451692 8.081745 7.227830 8.073021 2.509730 2.518680 4.099217 7.636817 1.782808 1.788845 0.000000 4.570808 2.463322 6.772650 9.267149 9.787050 4.632631 6.300769 5.002341 5.034993 3.976944 6.877611 2.738779 7.316005 6.398251 4.113118 7.429637 2.874862 2.182466 6.834025 1.093597 3.437248 8.855199 2.161742 3.917856 3.427777 7.952651 6.640844 8.287807 4.667376 5.879176 7.339097 7.550819 0.000000 2.457622 4.624648 7.384330 9.220870 8.975908 4.554947 4.977204 4.190837 5.086693 2.915334 4.925138 2.762318 6.267575 6.502749 5.000496 6.955084 4.007896 2.184466 5.470497 3.436425 1.093560 8.383560 3.914570 2.157821 3.422638 5.797558 4.067104 6.968857 5.980998 4.927921 6.439378 5.815533 4.349234 0.000000 5.974539 4.577903 9.215195 11.691854 12.069089 2.747355 8.308175 7.106523 7.364916 5.849706 8.587770 4.696417 9.468350 8.791322 6.491660 9.746774 5.156667 3.453319 8.440033 2.173204 3.918495 11.203575 1.097409 3.450927 2.188413 9.672645 8.139657 10.370748 7.055570 7.426553 9.095711 8.924409 2.484260 5.011977 0.000000 4.583260 6.027475 9.687307 11.671820 11.440131 2.593191 7.373834 6.577279 7.414917 5.202422 7.140775 4.721510 8.702460 8.882874 7.098529 9.407390 5.873493 3.461900 7.399474 3.917643 2.183903 10.852449 3.437114 1.093527 2.167198 8.015817 6.240308 9.369995 7.995556 6.717766 8.406556 7.533627 5.011111 2.503225 4.344898 0.000000 8.446845 8.680013 3.755866 0.997219 2.355031 13.998267 5.652330 6.116881 5.397737 7.526886 6.770383 8.274373 4.355261 3.920225 6.339190 3.261193 7.679781 9.760244 7.454993 10.593040 10.528579 1.942454 11.988383 11.928980 12.600756 6.516577 7.588538 4.407381 6.139544 7.936014 6.893750 8.331361 10.251348 10.130689 12.676821 12.596521 0.000000 6.893631 6.496625 11.102717 13.469680 13.608651 0.989560 9.609830 8.549241 9.055962 7.158007 9.606115 6.191247 10.889395 10.546465 8.327470 11.364070 6.945187 4.722186 9.499531 3.941351 4.418882 12.847270 2.545401 3.243556 1.986841 10.634707 8.941393 11.697479 9.000818 8.547793 10.323062 9.754800 4.656294 5.367111 2.393751 3.566741 14.447777 0.000000 0.5099870 0.1062610 0.0904737 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 12764 LenP2D= 40279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1247.06424910492 -1246.40011129024 0.664137814683 -1247.14332708679 -0.743215796555 -1247.46767802057 -0.324350933779 -1247.48496965947 -0.017291638896 -1247.53131067890 -0.046341019439 -1247.53424235428 -0.002931675372 -1247.53481690379 -0.000574549513 -1247.53488169377 -0.000064789983 -1247.53489377749 -0.000012083717 -1247.53488108717 0.000012690322 -1247.53487874355 0.000002343621 -1247.53488181336 -0.000003069817 -1247.53488857073 -0.000006757368 -1247.53488949570 -0.000000924964 -1247.53488951566 -0.000000019963 -1247.53488951609 -0.000000000435 -1247.53488951607 0.000000000026 -1247.53488951608 -0.000000000010 -1247.53488952 19 1.243610884799e+03 -7.183174829925e+03 2.561608642480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25959887e+00 1.83485434e+00 -9.18241290e-02 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 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028142211 0.039746360 0.003738741 0.030160266 -0.031676519 -0.004374468 -0.013476987 -0.066568148 -0.012078452 -0.009691723 -0.024423065 0.014526044 -0.041498081 0.041711731 -0.014787819 0.025776210 0.002063051 0.016856506 0.004605232 -0.021680188 0.008800211 -0.007759419 0.008984762 0.000461216 -0.008877517 0.001862231 -0.000475315 -0.014853833 -0.045240522 -0.005778093 -0.019519505 0.023555432 0.007191067 -0.001360704 0.008510474 0.000868386 0.022311167 0.051365103 0.004244706 -0.000278598 0.040714523 0.008545290 0.004273373 -0.008855622 -0.001037072 0.015871765 -0.031822004 -0.004227342 -0.044958018 0.022534571 0.003276227 0.005381723 0.003255870 -0.000592866 0.007948359 0.005563700 -0.007048966 0.004587549 0.002188048 -0.010035719 0.006597633 0.000063856 0.008296859 0.039294432 -0.019202950 0.004044538 -0.006014126 0.000501853 -0.011566698 0.004174671 -0.001514169 0.015959034 -0.013215966 -0.001882742 -0.002163713 -0.008665815 -0.001911207 0.002441980 0.003449645 -0.006534024 -0.002630520 -0.006337019 0.004347540 0.000265792 -0.007878211 -0.002790108 -0.000341597 0.004821049 -0.001796185 -0.003304583 -0.005645063 -0.000318434 -0.001917603 0.002484235 0.006487524 -0.000172089 -0.004221064 -0.000332146 -0.003659315 -0.003598624 -0.001172387 0.003501235 0.004811636 0.001565664 -0.006515046 0.005082288 0.000329462 0.003122484 -0.012659682 -0.000896393 -0.001362888 0.010736513 0.003265058 -0.012070153 0.066568148 0.016634449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.57468862921 -1247.57472830214 -0.000039672925 -1247.57472806462 0.000000237515 -1247.57472846523 -0.000000400609 -1247.57472851401 -0.000000048780 -1247.57472852490 -0.000000010891 -1247.57472852642 -0.000000001515 -1247.57472852652 -0.000000000105 -1247.57472852653 -0.000000000012 -1247.57472852660 -0.000000000069 -1247.57472853 10 1.241816740869e+03 -7.103919170532e+03 2.523064655374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.307743 -24.290438 -18.809177 -18.803928 -18.757230 -18.736421 -14.099252 -10.036779 -10.025355 -10.012594 -9.998529 -9.989411 -9.986319 -9.981626 -9.969681 -9.963268 -9.948639 -9.937741 -9.937340 -9.931933 -9.927155 -9.925744 -9.925480 -9.918966 -9.913556 -1.137582 -1.120470 -1.012585 -0.987456 -0.942097 -0.932045 -0.926193 -0.826723 -0.795583 -0.763236 -0.743903 -0.726177 -0.700920 -0.697471 -0.686433 -0.634002 -0.621430 -0.611894 -0.582945 -0.577231 -0.565967 -0.559092 -0.524752 -0.513089 -0.508040 -0.500535 -0.475677 -0.465701 -0.463335 -0.447889 -0.439335 -0.434223 -0.429484 -0.423690 -0.415019 -0.410400 -0.408260 -0.401681 -0.395166 -0.392803 -0.388299 -0.384083 -0.373203 -0.368050 -0.367264 -0.358900 -0.352794 -0.340336 -0.339242 -0.333644 -0.332122 -0.330156 -0.325683 -0.322604 -0.308833 -0.307061 -0.270081 -0.259744 -0.250712 -0.244353 -0.231573 -0.212915 -0.208368 -0.195734 -0.101231 -0.096553 -0.053909 -0.050026 -0.047297 -0.018596 -0.005206 0.019254 0.041180 0.047939 0.048153 0.061715 0.073942 0.079331 0.080985 0.086630 0.106808 0.109930 0.123190 0.126313 0.129878 0.139651 0.140424 0.144004 0.147849 0.155888 0.159623 0.168848 0.173823 0.175247 0.188003 0.188971 0.198917 0.203095 0.210796 0.213345 0.216760 0.223734 0.232387 0.237968 0.250851 0.254161 0.258282 0.266722 0.270802 0.277191 0.286736 0.293763 0.295845 0.298528 0.302843 0.306520 0.315454 0.319745 0.323208 0.333749 0.335910 0.338553 0.344936 0.347535 0.348574 0.358712 0.363037 0.368062 0.370942 0.375857 0.381256 0.382884 0.389604 0.396707 0.405227 0.408318 0.414670 0.424420 0.429312 0.436417 0.441341 0.443591 0.454564 0.462679 0.471667 0.475750 0.492210 0.493146 0.503421 0.512702 0.523987 0.525394 0.534324 0.557215 0.568919 0.573128 0.593259 0.598172 0.605583 0.618828 0.624788 0.636904 0.643658 0.658231 0.665532 0.673693 0.688392 0.692175 0.702360 0.726872 0.735348 0.746642 0.767919 0.791057 0.794232 0.822446 0.822779 0.828692 0.840626 0.853135 0.865664 0.879566 0.885346 0.887925 0.905193 0.907068 0.931488 0.943761 0.959577 0.977447 0.987616 0.989888 0.996263 1.005497 1.018557 1.039408 1.041751 1.045791 1.054493 1.066080 1.072506 1.079907 1.086520 1.108773 1.130206 1.139973 1.157127 1.167919 1.181907 1.189220 1.202655 1.209974 1.220551 1.243008 1.311593 1.335516 1.379861 1.404578 1.455992 1.510435 1.604181 1.704480 1.709912 1.745343 1.909814 1.977486 22.215718 22.385394 22.427823 22.490448 22.520564 22.527398 22.548536 22.556337 22.581530 22.598909 22.625225 22.660516 22.680056 22.682463 22.696890 22.716189 22.757782 22.769123 31.490279 41.475989 41.502039 41.550552 41.571258 52.962375 52.994934 37.167194 37.167473 29.116823 29.115563 29.117460 29.117159 22.045753 15.956721 15.955327 15.955390 15.954053 15.954829 15.957268 15.952962 15.958296 15.952575 15.952282 15.954350 15.952340 15.952020 15.954510 15.954571 15.954597 15.954381 15.956810 3.658438 3.664086 2.496824 2.585418 2.034843 2.506280 2.772472 1.651015 1.547700 1.648783 1.717228 1.725806 1.742483 1.612213 1.788797 1.743919 1.734811 1.616367 1.541974 1.775502 1.881710 1.748158 1.809003 1.700229 1.758779 1.623701 1.778883 1.605690 2.135237 1.532689 1.709215 1.489116 1.328723 1.780330 2.010101 1.707265 1.930605 1.976259 1.636009 1.312384 1.719790 1.897484 1.387364 1.842972 1.772626 1.416703 2.126922 1.954158 1.746927 2.319387 1.999052 1.899007 2.177944 1.881956 1.757429 1.578270 2.183100 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2.461324 2.365855 2.262306 2.412995 2.544524 2.647760 2.554163 2.627538 2.553990 2.874799 2.975682 2.591498 2.722061 2.786528 2.983603 2.848903 2.863362 2.803385 2.971607 2.971942 3.010756 2.905435 3.005001 2.968739 2.967681 2.991558 2.886523 3.028909 2.797776 2.858927 2.692829 2.723654 2.647539 3.018256 3.024330 2.941893 3.007212 2.931459 3.053954 3.066914 2.681435 3.101330 2.958021 3.069879 3.034637 3.180209 3.251953 2.770804 2.907842 3.040526 2.932613 4.035369 4.898203 5.064748 5.198472 5.147622 6.396652 6.481077 57.410215 57.406378 57.407345 57.406907 57.406929 57.406677 57.404587 57.407547 57.407374 57.383472 57.404359 57.402494 57.397851 57.397856 57.396061 57.391793 57.386335 57.380273 80.069956 105.853012 105.845735 105.841436 105.843483 135.435352 135.431661 1.241816740869D+03 PT14425.100S Sun Jul 2 19:37:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F F O O O O N C C C C C C C C C C C C C C 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 F 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13098 0.86131 1.02430 0.92448 1.37980 1.15417 1.38439 0.46795 0.37058 0.49658 1.13099 0.86131 1.02657 0.91827 1.30646 1.22672 1.38304 0.43286 0.39936 0.49502 1.13254 0.85914 0.97660 0.86555 1.31683 1.05113 0.99591 0.42933 0.23812 0.35249 1.13240 0.85928 0.96012 0.89495 1.04517 1.13749 1.25344 0.24694 0.35615 0.49645 1.13253 0.85919 0.97241 0.86009 1.21167 1.11968 1.04596 0.37118 0.32372 0.38768 1.13231 0.85944 0.94938 0.89802 1.00630 1.26632 1.18159 0.25718 0.48461 0.39026 1.15917 0.83103 0.82344 0.72978 0.97886 0.97913 1.12213 0.04478 0.10351 0.38435 1.17427 0.81385 0.75052 0.37265 0.87970 0.87644 0.84926 -0.03471 -0.02498 0.19925 1.17433 0.81376 0.74895 0.50019 0.92267 0.88880 0.79917 -0.10202 -0.19646 0.21633 1.17444 0.81371 0.76531 0.38050 0.91164 0.71237 0.87885 0.01475 0.03243 0.19880 1.17434 0.81421 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-1.81499487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1139 4.3960 -0.4613 6.0384 -141.2308 -146.3165 -137.2825 -11.5861 -12.6471 2.3083 0.3792 -4.7066 4.3274 -11.5861 -12.6471 2.3083 164.2809 41.1229 13.9734 0.0434 -77.3769 -95.6829 24.0439 -4.5671 17.2019 22.5993 -10024.3634 -2176.9128 -443.0553 120.0439 -519.5806 -134.6228 -183.3116 86.1439 -166.2830 -2468.4229 -1860.7233 -434.2115 -40.9450 8.0030 -9.0033 0 -1247.5747285 4.501E-9 3.09E-5 0.2819166,-3.4992366,3.21732,-8.6139995,-9.4027826,1.7161684 C01 [X(C18H13F2N1O4)] 1.6185332 1.7295334 -0.1814995 @ 0.000021784 0.000037432 0.000012863 0.000053297 -0.000041128 -0.000008711 -0.000003887 0.000008450 -0.000012806 0.000015120 0.000001333 -0.000023942 0.000044753 -0.000054652 -0.000021268 -0.000007605 -0.000018110 0.000005173 0.000038676 -0.000014188 -0.000028624 -0.000019719 0.000037165 0.000009666 -0.000066776 -0.000011815 -0.000036505 -0.000018302 -0.000059290 0.000011278 0.000028501 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-0.000004538 0.000004098 0.000007727 332.19370639999977 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000128460 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H13F2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.19370639999977 0 1 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23840.inp" -scrdir="/scratch/" chk=000128460-Freq.chk nprocshared=4 mem=3GB #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 000128460 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 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000057 0.062226 0.019891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.693666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.4630129839 276 652 276 89 89 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.19370639999977 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829219 0.000000 6.126140 4.992398 0.000000 7.582755 7.686294 2.791872 0.000000 7.059761 8.584866 4.366036 2.313798 0.000000 6.233730 6.311744 10.748595 13.029556 13.064605 0.000000 2.923140 5.651732 4.204462 4.872967 4.136692 9.015569 0.000000 2.448728 4.231112 3.722341 5.207265 5.068358 8.013452 1.421849 0.000000 3.736025 3.699603 2.407353 4.418382 4.915102 8.616486 2.452516 1.433603 0.000000 1.416615 3.680545 4.842771 6.601838 6.466477 6.599839 2.522012 1.425074 2.436094 0.000000 2.732929 6.652030 5.699742 6.100680 4.897210 8.943324 1.502377 2.584908 3.866329 3.081245 0.000000 2.399464 2.431169 5.100048 7.300895 7.529286 5.730816 3.831652 2.516780 2.885674 1.412864 4.492938 0.000000 4.292406 6.391199 3.672365 3.654666 2.772153 10.321565 1.372015 2.407131 2.768713 3.744856 2.446950 4.923146 0.000000 5.032692 4.882534 1.271376 2.930778 3.788381 10.119590 2.934730 2.586450 1.506150 3.851695 4.429086 4.389491 2.476063 0.000000 4.200053 2.396953 2.783889 5.342022 6.201303 7.985302 3.749174 2.465141 1.414077 2.783929 5.047004 2.479713 4.182779 2.488520 0.000000 5.186360 6.155189 2.448266 2.419074 2.430768 10.864788 2.464935 2.883654 2.489653 4.307000 3.782216 5.207409 1.393665 1.468908 3.777585 0.000000 3.673087 1.407289 4.172645 6.683603 7.341836 6.612776 4.245276 2.824222 2.427648 2.386947 5.266548 1.424275 5.026792 3.776716 1.388760 4.917191 0.000000 2.840133 2.894714 6.551946 8.788371 8.944627 4.242789 5.068471 3.881314 4.373745 2.547257 5.426015 1.488091 6.270611 5.877149 3.844761 6.665415 2.555234 0.000000 3.067744 7.069819 6.393853 6.812224 5.585785 8.918290 2.530693 3.340855 4.569475 3.602269 1.539804 4.895910 3.349196 5.172903 5.636390 4.583496 5.742550 5.665767 0.000000 4.064886 2.889460 7.202564 9.608605 9.943440 3.745729 6.199555 4.957102 5.233377 3.725157 6.605586 2.524210 7.339636 6.690176 4.453030 7.613476 3.103421 1.420909 6.633174 0.000000 2.858230 4.120406 7.534313 9.584590 9.503982 3.691116 5.481285 4.514866 5.262514 3.125082 5.538213 2.539775 6.772647 6.747696 4.938737 7.357894 3.745354 1.423705 5.876574 2.440885 0.000000 6.586442 7.503166 3.105289 1.389188 1.264675 12.348245 3.735702 4.354382 3.916649 5.779381 4.829183 6.688027 2.415940 2.633306 5.106530 1.484560 6.328776 8.149326 5.567883 9.080911 8.826414 0.000000 4.990822 4.095137 8.602033 11.005333 11.275451 2.476731 7.419624 6.245460 6.614477 4.929408 7.656528 3.822312 8.622071 8.083850 5.840466 8.972972 4.472541 2.463182 7.608969 1.408003 2.821096 10.447640 0.000000 4.066200 5.040143 8.880040 10.982001 10.887009 2.398295 6.828097 5.898291 6.635738 4.491038 6.754383 3.831571 8.142078 8.129542 6.217662 8.754681 4.939077 2.464926 6.959803 2.824309 1.405040 10.224601 2.453782 0.000000 4.989316 5.029494 9.353835 11.630499 11.703217 1.401669 7.689861 6.641191 7.216101 5.237557 7.720014 4.330540 8.974713 8.718824 6.597483 9.479174 5.232727 2.842484 7.752777 2.441652 2.437044 10.963468 1.416210 1.414427 0.000000 3.764404 7.583464 6.057739 5.974431 4.428833 9.939741 2.096103 3.413252 4.536568 4.089019 1.103346 5.498722 2.477450 4.804985 5.822372 3.862699 6.185996 6.463995 2.181338 7.678562 6.503805 4.622496 8.726049 7.708693 8.738146 0.000000 2.166023 6.496017 6.227366 6.880188 5.783609 8.211819 2.132694 2.794199 4.179942 2.851596 1.098212 4.203248 3.268311 4.977269 5.186283 4.523071 5.170750 4.932804 2.188796 6.206376 4.798736 5.655580 7.146753 5.960666 7.039599 1.776169 0.000000 4.920188 7.466317 4.570633 3.918637 2.351902 11.095323 2.099582 3.380736 3.863102 4.616386 2.556175 5.883303 1.094675 3.458563 5.277172 2.135286 6.089874 7.163517 3.381275 8.266187 7.551094 2.538737 9.505501 8.887662 9.781450 2.130957 3.471718 0.000000 5.294108 2.650211 2.391887 5.161949 6.412233 8.729863 4.606022 3.443189 2.154839 3.877843 5.990093 3.475111 4.790249 2.633164 1.094131 4.083157 2.177335 4.731975 6.582661 5.156428 5.871351 5.217598 6.514546 7.093063 7.369330 6.687828 6.197841 5.870612 0.000000 2.527689 6.376898 6.379371 7.207414 6.281275 8.022251 2.834398 3.162295 4.375332 3.085142 2.196625 4.210567 3.857257 5.218638 5.222995 4.928537 5.132492 4.850050 1.102118 5.695645 5.159725 6.073302 6.640846 6.189612 6.857713 3.105369 2.549757 4.147615 6.204162 0.000000 3.992860 7.483309 6.198256 6.325402 5.035740 9.800265 2.795505 3.715288 4.708238 4.258400 2.194566 5.509080 3.194417 5.039033 5.849831 4.309938 6.154422 6.410684 1.104347 7.283639 6.785302 5.101144 8.331006 7.900525 8.607313 2.535472 3.108222 3.089394 6.686381 1.794562 0.000000 3.588545 7.966929 7.466799 7.747790 6.316474 9.133540 3.473949 4.324920 5.617528 4.418184 2.173150 5.689543 4.257510 6.231659 6.661909 5.561622 6.667493 6.272224 1.104717 7.245093 6.278032 6.451691 8.081746 7.227831 8.073022 2.509729 2.518679 4.099217 7.636817 1.782808 1.788845 0.000000 4.570808 2.463322 6.772651 9.267149 9.787051 4.632632 6.300770 5.002341 5.034993 3.976944 6.877611 2.738780 7.316005 6.398251 4.113119 7.429638 2.874862 2.182467 6.834026 1.093597 3.437249 8.855200 2.161743 3.917856 3.427777 7.952651 6.640844 8.287807 4.667377 5.879176 7.339097 7.550820 0.000000 2.457622 4.624647 7.384330 9.220869 8.975907 4.554947 4.977203 4.190836 5.086693 2.915333 4.925137 2.762318 6.267575 6.502749 5.000495 6.955084 4.007896 2.184466 5.470497 3.436425 1.093560 8.383559 3.914570 2.157821 3.422638 5.797558 4.067103 6.968858 5.980998 4.927920 6.439377 5.815533 4.349234 0.000000 5.974538 4.577903 9.215195 11.691854 12.069089 2.747356 8.308175 7.106522 7.364916 5.849705 8.587770 4.696418 9.468350 8.791322 6.491661 9.746774 5.156667 3.453319 8.440033 2.173204 3.918494 11.203575 1.097409 3.450927 2.188413 9.672644 8.139657 10.370749 7.055570 7.426552 9.095710 8.924409 2.484260 5.011976 0.000000 4.583260 6.027476 9.687307 11.671820 11.440131 2.593191 7.373834 6.577279 7.414918 5.202422 7.140775 4.721510 8.702461 8.882874 7.098529 9.407390 5.873493 3.461901 7.399474 3.917643 2.183903 10.852449 3.437115 1.093527 2.167198 8.015817 6.240308 9.369996 7.995557 6.717766 8.406556 7.533628 5.011112 2.503226 4.344898 0.000000 8.446845 8.680013 3.755866 0.997219 2.355030 13.998267 5.652330 6.116881 5.397737 7.526886 6.770383 8.274372 4.355260 3.920225 6.339189 3.261193 7.679780 9.760243 7.454993 10.593039 10.528579 1.942454 11.988383 11.928980 12.600756 6.516576 7.588538 4.407380 6.139544 7.936014 6.893750 8.331360 10.251348 10.130688 12.676820 12.596521 0.000000 6.893631 6.496624 11.102717 13.469680 13.608651 0.989560 9.609830 8.549241 9.055962 7.158007 9.606115 6.191247 10.889395 10.546464 8.327470 11.364070 6.945187 4.722186 9.499531 3.941351 4.418882 12.847270 2.545401 3.243555 1.986841 10.634707 8.941393 11.697479 9.000818 8.547793 10.323062 9.754800 4.656294 5.367110 2.393751 3.566741 14.447776 0.000000 C18H13F2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.19370639999977 AuxInfo=1/0/N:19,11,20,21,23,24,15,13,18,25,9,16,17,12,10,8,14,22,2,1,7,6,3,4,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:38FFO1OO1ONC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s8;s7;s10;s7;s3s9;s9;s13s14;s2s12s15;s12;s11;s18;s18;s4s5s16;s20;s21;s6s23s24;s11;s11;s13;s15;s19;s19;s19;s20;s21;s23;s24;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5099869 0.1062610 0.0904736 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= 15576 NPrTT= 81567 LenC2= 12764 LenP2D= 40279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 258 258 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1247.11086324398 -1246.26500285431 0.845860389671 -1247.12753303008 -0.862530175769 -1247.50657080914 -0.379037779065 -1247.51298718730 -0.006416378165 -1247.56986733355 -0.056880146242 -1247.57386272986 -0.003995396316 -1247.57447310036 -0.000610370495 -1247.57456981654 -0.000096716181 -1247.57458825556 -0.000018439026 -1247.57459478959 -0.000006534025 -1247.57460237414 -0.000007584555 -1247.57474933639 -0.000146962248 -1247.57475454967 -0.000005213278 -1247.57475063475 0.000003914922 -1247.57475540319 -0.000004768441 -1247.57475556064 -0.000000157450 -1247.57475556489 -0.000000004251 -1247.57475556530 -0.000000000411 -1247.57475556531 -0.000000000012 -1247.57475556534 -0.000000000029 -1247.57475557 21 1.241816631167e+03 -7.103918817808e+03 2.523064418092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.10D+03 2.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.24D+02 3.07D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.18D+00 1.09D-01. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.63D-04 3.03D-03. 100 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.99D-07 3.65D-05. 25 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.67D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.53D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 583 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.176 -11.150 216.311 -6.381 -18.556 115.072 720.102 -47.561 518.301 -10.224 -67.942 200.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5628.400S Sun Jul 2 20:01:05 2017 -24.30774 -24.29044 -18.80918 -18.80393 -18.75723 -18.73642 -14.09927 -10.03678 -10.02536 -10.01260 -9.99855 -9.98941 -9.98632 -9.98164 -9.96968 -9.96327 -9.94864 -9.93775 -9.93735 -9.93193 -9.92715 -9.92574 -9.92547 -9.91896 -9.91355 -1.13758 -1.12047 -1.01259 -0.98746 -0.94210 -0.93205 -0.92620 -0.82672 -0.79558 -0.76324 -0.74391 -0.72618 -0.70092 -0.69748 -0.68644 -0.63401 -0.62143 -0.61189 -0.58295 -0.57723 -0.56597 -0.55909 -0.52475 -0.51309 -0.50804 -0.50054 -0.47568 -0.46570 -0.46334 -0.44789 -0.43934 -0.43422 -0.42948 -0.42369 -0.41502 -0.41040 -0.40826 -0.40168 -0.39517 -0.39281 -0.38830 -0.38408 -0.37320 -0.36805 -0.36726 -0.35890 -0.35279 -0.34034 -0.33924 -0.33365 -0.33212 -0.33016 -0.32568 -0.32260 -0.30883 -0.30706 -0.27008 -0.25975 -0.25072 -0.24436 -0.23158 -0.21292 -0.20837 -0.19573 -0.10123 -0.09656 -0.05391 -0.05003 -0.04730 -0.01860 -0.00521 0.01926 0.04117 0.04793 0.04815 0.06171 0.07395 0.07935 0.08100 0.08663 0.10678 0.10990 0.12319 0.12631 0.12988 0.13964 0.14040 0.14401 0.14785 0.15588 0.15962 0.16884 0.17383 0.17524 0.18800 0.18895 0.19890 0.20309 0.21077 0.21333 0.21676 0.22374 0.23240 0.23797 0.25084 0.25414 0.25828 0.26672 0.27079 0.27720 0.28673 0.29376 0.29582 0.29853 0.30283 0.30652 0.31544 0.31976 0.32319 0.33376 0.33588 0.33857 0.34497 0.34756 0.34857 0.35873 0.36306 0.36809 0.37094 0.37587 0.38125 0.38288 0.38961 0.39673 0.40535 0.40835 0.41466 0.42441 0.42930 0.43643 0.44133 0.44360 0.45458 0.46270 0.47167 0.47573 0.49220 0.49315 0.50343 0.51270 0.52397 0.52536 0.53431 0.55721 0.56894 0.57310 0.59324 0.59817 0.60558 0.61882 0.62478 0.63689 0.64366 0.65821 0.66554 0.67370 0.68838 0.69218 0.70238 0.72687 0.73535 0.74661 0.76791 0.79106 0.79421 0.82244 0.82279 0.82869 0.84062 0.85314 0.86566 0.87956 0.88534 0.88791 0.90519 0.90706 0.93150 0.94376 0.95959 0.97744 0.98760 0.98987 0.99627 1.00549 1.01855 1.03944 1.04177 1.04575 1.05446 1.06607 1.07252 1.07986 1.08652 1.10877 1.13018 1.13997 1.15713 1.16792 1.18189 1.18926 1.20266 1.20997 1.22056 1.24299 1.31158 1.33551 1.37986 1.40459 1.45601 1.51033 1.60417 1.70449 1.70990 1.74533 1.90982 1.97749 22.21571 22.38539 22.42782 22.49045 22.52056 22.52739 22.54853 22.55634 22.58153 22.59892 22.62522 22.66051 22.68005 22.68246 22.69689 22.71618 22.75778 22.76912 31.49026 41.47599 41.50204 41.55055 41.57126 52.96238 52.99494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.194525 -0.180587 -0.217668 -0.382388 -0.284092 -0.425415 -0.155870 0.143285 0.234569 0.117338 -0.337864 0.027320 -0.318471 0.085581 -0.630544 0.102602 0.242438 0.373435 -0.664186 -0.342245 -0.342147 0.106387 -0.396296 -0.355523 0.287498 0.220056 0.256211 0.287309 0.314445 0.251132 0.230375 0.230022 0.252157 0.246526 0.225330 0.254963 0.379830 0.359011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F O O O O N C C C C C C C C C C C C C C C C C C -0.194525 -0.180587 -0.217668 -0.002558 -0.284092 -0.066404 -0.155870 0.143285 0.234569 0.117338 0.138403 0.027320 -0.031162 0.085581 -0.316099 0.102602 0.242438 0.373435 0.047343 -0.090088 -0.095620 0.106387 -0.170966 -0.100561 0.287498 0.00000 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