Gaussian 09 GINC-KIMIK2034 CBGUSER 000125786 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 269.10916099999986 1 1 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9711.inp" -scrdir="/scratch/" chk=000125786.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125786 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 31 16 16 16 16 14 14 14 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 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 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 1 1 1 1 2 3 4 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 5 13 14 33 9 10 11 12 8 19 38 13 20 21 22 23 24 25 26 27 28 29 30 31 32 15 16 17 34 18 35 19 36 19 37 1.6174 1.6152 1.6198 1.5023 1.4214 1.3692 0.981 1.5219 1.5218 1.5221 1.5218 1.2489 1.3984 1.0261 1.5159 1.0965 1.0968 1.094 1.095 1.0927 1.0939 1.0941 1.0941 1.094 1.0926 1.0949 1.0906 1.0919 1.3909 1.391 1.3949 1.0837 1.3949 1.0863 1.3947 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 9 9 10 10 11 8 7 6 6 6 13 13 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 2 9 9 31 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 13 14 33 10 11 12 11 12 12 19 38 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 9 31 32 31 32 32 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 105.5226 103.9455 114.9043 102.7388 114.8926 113.4948 119.9898 124.9455 118.8364 109.4776 109.4601 109.4823 109.4713 109.4698 109.4661 109.9654 111.3977 109.2711 108.5144 108.3672 111.4653 111.2309 107.9007 108.8345 107.9047 110.351 109.7963 111.5603 108.3234 108.3681 108.7076 108.3789 110.3856 110.5436 110.3889 108.7551 110.2846 107.9279 111.3769 109.8813 108.5522 109.561 106.8034 106.8774 112.3492 112.0266 108.9464 119.715 119.7114 120.5736 119.7144 122.9182 117.3665 119.7076 120.5204 119.7721 119.9995 119.4715 120.529 119.9995 119.4272 120.5733 120.0192 119.9753 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 19 8 8 6 6 6 20 20 20 21 21 21 3 3 16 16 3 3 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 3 3 3 4 4 4 13 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 14 14 14 33 33 33 9 31 32 15 16 13 20 21 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 38 17 18 2 31 32 2 31 32 2 31 32 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 7 18 7 18 7 17 7 17 -52.3644 55.3802 -179.9967 -67.6391 -176.2552 60.0003 80.7722 -169.4214 -44.7531 179.9988 58.0718 -58.4188 0.0045 -179.9959 58.7513 -179.5199 -62.6009 178.7486 -59.5226 57.3963 -61.2577 60.4711 177.3901 48.8502 167.9447 -73.8772 -71.1402 47.9543 166.1325 168.8668 -72.0386 46.1395 59.734 179.7305 -60.2628 179.7351 -60.2684 59.7384 -60.2696 59.7269 179.7336 -50.5486 71.8558 -169.7136 -170.5624 -48.158 70.2726 69.4414 -168.1541 -49.7235 179.9989 89.9935 -89.9061 -178.4421 -59.9006 63.1258 61.628 -179.8305 -56.8041 -58.8419 59.6996 -177.274 -179.9819 0.3811 0.0185 -179.6184 179.9883 -0.0151 -0.0122 179.9845 -0.0132 -179.9504 179.6436 -0.2935 0.0005 -179.9679 -179.9962 0.0354 -179.8979 0.0017 0.0386 179.9382 179.9043 0.0047 -0.1276 179.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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= 12246 NPrTT= 61181 LenC2= 10661 LenP2D= 33167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00111 0.00188 0.00297 0.00304 0.00387 0.00489 0.00551 0.00811 0.01229 0.02106 0.02118 0.02159 0.02180 0.02205 0.02240 0.02270 0.02295 0.02522 0.02697 0.03893 0.04663 0.04937 0.05235 0.05333 0.05552 0.05752 0.05775 0.05809 0.05846 0.05859 0.05974 0.06507 0.08995 0.09559 0.11452 0.11620 0.12339 0.12860 0.13505 0.14112 0.14688 0.15050 0.15601 0.15738 0.15825 0.15987 0.16018 0.16028 0.16045 0.16075 0.16158 0.16266 0.16421 0.16534 0.16969 0.17444 0.17719 0.19609 0.21113 0.21857 0.22878 0.23004 0.23781 0.24141 0.24924 0.26136 0.26849 0.29524 0.30172 0.30458 0.30917 0.31968 0.33248 0.34070 0.34191 0.34269 0.34302 0.34331 0.34387 0.34425 0.34519 0.34606 0.34659 0.34769 0.34843 0.35058 0.35185 0.35220 0.35461 0.35788 0.36573 0.37831 0.42381 0.42920 0.43067 0.43535 0.45233 0.46179 0.46532 0.46824 0.47549 0.48051 0.50403 0.51254 0.54073 0.70250 0.87026 RFO step: Lambda=-6.12872291D-08. 1 2 0.00069479 0.00000059 0.00000018 0.00000005 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 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 3.27539 3.31282 3.21158 2.97464 2.78761 2.69308 1.87289 2.92119 2.89217 2.89560 2.88818 2.45370 2.73760 1.98490 2.91499 2.08489 2.08463 2.08140 2.08000 2.07786 2.07966 2.07998 2.07986 2.08016 2.07753 2.08024 2.08727 2.08284 2.68046 2.67156 2.65939 2.07108 2.66328 2.06787 2.68628 2.06909 2.67861 2.06902 1.78557 1.74989 1.97563 1.69793 2.08335 2.11266 2.10936 2.16292 2.04570 1.93161 1.87710 1.93447 1.89810 1.91800 1.90358 1.98760 1.87005 2.02021 1.86713 1.86343 1.90607 1.90838 1.89486 1.90092 1.89744 1.91441 1.92226 1.91849 1.91016 1.90371 1.90354 1.90248 1.91856 1.91673 1.91861 1.90371 1.91339 1.90045 1.91839 1.91688 1.91089 1.79962 1.94021 1.85466 1.97128 1.97419 1.91754 2.15797 1.99931 2.12580 2.07314 2.10854 2.10081 2.07352 2.08411 2.12447 2.09779 2.11343 2.07179 2.09923 2.11702 2.06679 2.17668 2.00986 2.09628 -0.70122 1.04179 -2.96593 -1.28290 -3.06701 0.91317 2.76207 -1.70642 0.57724 2.06030 -0.05668 -2.14252 -0.25696 2.90007 1.06824 -3.08648 -1.06042 3.13937 -1.01534 1.01072 -1.06441 1.06406 3.09012 0.89961 2.99438 -1.20074 -1.15874 0.93603 3.02410 3.04186 -1.14656 0.94151 1.03192 3.12749 -1.06080 3.12446 -1.06315 1.03174 -1.06714 1.02843 3.12332 -0.97359 1.12774 -3.06528 -3.11415 -1.01283 1.07735 1.08980 -3.09206 -1.00189 -3.12579 0.08568 -3.08501 -3.11146 -1.01569 1.17621 1.06414 -3.12328 -0.93138 -1.00693 1.08883 -3.00245 3.12809 -0.05342 -0.03002 3.07165 -3.13777 0.05290 0.01894 -3.07357 0.01038 3.13148 -3.09147 0.02963 0.01178 -3.11174 3.10310 -0.02042 3.13073 0.01958 0.00914 -3.10201 3.13833 -0.03091 -0.02082 3.09313 0.00006 -0.00002 -0.00002 0.00001 0.00009 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 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2.89226 2.89562 2.88808 2.45373 2.73751 1.98490 2.91487 2.08489 2.08459 2.08138 2.08002 2.07783 2.07965 2.07997 2.07986 2.08016 2.07753 2.08022 2.08724 2.08284 2.68046 2.67154 2.65939 2.07108 2.66326 2.06786 2.68631 2.06908 2.67859 2.06902 1.78548 1.74983 1.97577 1.69798 2.08330 2.11264 2.10895 2.16294 2.04576 1.93169 1.87714 1.93449 1.89794 1.91795 1.90364 1.98759 1.86997 2.02027 1.86718 1.86338 1.90618 1.90829 1.89477 1.90096 1.89733 1.91452 1.92219 1.91859 1.91009 1.90366 1.90351 1.90248 1.91860 1.91672 1.91866 1.90368 1.91342 1.90049 1.91830 1.91689 1.91092 1.79943 1.94013 1.85462 1.97134 1.97439 1.91757 2.15794 1.99937 2.12576 2.07316 2.10854 2.10078 2.07354 2.08413 2.12444 2.09778 2.11342 2.07181 2.09925 2.11696 2.06684 2.17665 2.00992 2.09626 -0.70148 1.04155 -2.96616 -1.28338 -3.06742 0.91277 2.76216 -1.70641 0.57721 2.06081 -0.05609 -2.14190 -0.25549 2.90130 1.06783 -3.08666 -1.06071 3.13884 -1.01565 1.01031 -1.06483 1.06387 3.08982 0.89896 2.99360 -1.20160 -1.15939 0.93525 3.02324 3.04126 -1.14729 0.94070 1.03196 3.12753 -1.06071 3.12454 -1.06307 1.03187 -1.06719 1.02839 3.12333 -0.97414 1.12708 -3.06585 -3.11479 -1.01357 1.07669 1.08935 -3.09262 -1.00236 -3.12576 0.08450 -3.08604 -3.11074 -1.01515 1.17701 1.06467 -3.12293 -0.93077 -1.00631 1.08927 -3.00175 3.12765 -0.05401 -0.03020 3.07132 -3.13732 0.05325 0.01916 -3.07346 0.01039 3.13146 -3.09131 0.02975 0.01169 -3.11191 3.10313 -0.02047 3.13100 0.01970 0.00945 -3.10186 3.13811 -0.03099 -0.02096 3.09312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.002331 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.727766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 5 13 14 33 9 10 11 12 8 19 38 13 20 21 22 23 24 25 26 27 28 29 30 31 32 15 16 17 34 18 35 19 36 19 37 1.7333 1.7531 1.6995 1.5741 1.4751 1.4251 0.9911 1.5458 1.5305 1.5323 1.5284 1.2984 1.4487 1.0504 1.5425 1.1033 1.1031 1.1014 1.1007 1.0996 1.1005 1.1007 1.1006 1.1008 1.0994 1.1008 1.1045 1.1022 1.4184 1.4137 1.4073 1.096 1.4093 1.0943 1.4215 1.0949 1.4175 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 9 9 9 10 10 11 8 7 6 6 6 13 13 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 2 9 9 31 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 13 14 33 10 11 12 11 12 12 19 38 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 9 31 32 31 32 32 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 102.3057 100.2616 113.195 97.284 119.3673 121.0463 120.8576 123.9262 117.21 110.6729 107.5496 110.8369 108.7533 109.8935 109.0668 113.8809 107.1461 115.7492 106.9788 106.7667 109.2097 109.3424 108.5672 108.9147 108.715 109.6876 110.1374 109.9211 109.4443 109.0745 109.0646 109.0041 109.9253 109.8207 109.9281 109.0745 109.6293 108.8878 109.9156 109.8291 109.4858 103.1105 111.1658 106.2644 112.9459 113.113 109.8667 123.6427 114.5521 121.7991 118.7821 120.8107 120.3674 118.8041 119.411 121.723 120.1945 121.0905 118.7048 120.2772 121.2965 118.4185 124.7148 115.1564 120.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 19 8 8 6 6 6 20 20 20 21 21 21 3 3 16 16 3 3 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 3 3 3 4 4 4 13 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 13 13 14 14 14 33 33 33 9 31 32 15 16 13 20 21 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 38 17 18 2 31 32 2 31 32 2 31 32 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 7 18 7 18 7 17 7 -40.1772 59.6903 -169.9354 -73.5048 -175.7266 52.3206 158.2547 -97.7706 33.0734 118.0463 -3.2478 -122.7575 -14.7226 166.1617 61.2054 -176.8423 -60.7575 179.8728 -58.1749 57.9099 -60.9863 60.966 177.0508 51.5436 171.5651 -68.7973 -66.3909 53.6306 173.2682 174.2857 -65.6928 53.9447 59.1245 179.1918 -60.7795 179.0186 -60.9141 59.1146 -61.1428 58.9245 178.9532 -55.7825 64.6146 -175.6274 -178.4278 -58.0307 61.7273 62.4408 -177.1622 -57.4041 -179.0944 4.9091 -176.758 -178.2733 -58.1946 67.392 60.9708 -178.9506 -53.3639 -57.693 62.3856 -172.0277 179.2265 -3.061 -1.72 175.9926 -179.7811 3.0312 1.0851 -176.1025 0.5947 179.4208 -177.1282 1.6978 0.675 -178.2897 177.7948 -1.1699 179.3775 1.1218 0.5236 -177.7321 179.8129 -1.7711 -1.1929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.10916099999986 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617356 0.000000 1.615217 2.573521 0.000000 1.619816 2.549979 2.527168 0.000000 1.502271 2.630395 2.628394 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3.146900 2.416863 3.692608 1.802286 0.000000 5.914107 4.885890 5.233384 6.909231 6.815496 2.158147 4.886797 5.345071 2.704122 2.704115 1.100615 3.447795 4.160257 4.539565 4.616304 4.403246 4.502027 4.297519 4.328935 3.005446 2.397328 2.519587 2.958097 3.739250 1.801079 1.802403 0.000000 6.079160 4.450441 6.232484 6.469051 7.160928 2.155729 8.388906 8.800913 2.724475 3.456778 2.736989 1.100772 3.387203 6.384390 6.677255 6.710382 7.225057 7.267875 7.496035 2.471574 3.710965 4.284173 3.771018 3.703038 2.508210 3.078797 3.740652 0.000000 5.555516 4.175489 5.552496 5.536229 6.898930 2.161811 8.552070 9.189208 2.804863 2.722916 3.452055 1.099383 2.791187 5.977313 6.632493 6.176668 7.367913 6.974418 7.517727 3.161656 3.796059 3.703776 3.126717 2.445646 3.743112 3.704569 4.289366 1.801332 0.000000 6.878247 5.472256 6.616637 7.099529 8.155947 2.153354 8.388721 8.990396 3.478493 2.742686 2.691927 1.100814 4.131273 6.697955 7.239158 6.651794 7.666368 7.130625 7.606585 3.714606 4.274721 3.764080 2.555801 3.027838 3.040965 2.438760 3.697587 1.801548 1.796616 0.000000 2.801514 2.138371 2.610261 2.838932 4.323021 2.911178 7.011853 7.746305 2.219897 2.819578 4.297101 3.503281 1.104534 3.402749 4.320704 3.876082 5.389326 5.049774 5.695238 3.113961 2.570073 2.943533 3.867056 2.280468 4.776541 5.014584 4.442877 4.059959 3.037749 4.376067 0.000000 3.490148 2.074027 4.040745 3.508858 4.746414 2.981012 8.163975 8.707380 2.220155 3.620526 4.339409 2.901177 1.102193 4.782640 5.333227 5.461668 6.385939 6.501968 6.902445 2.513935 3.111157 4.102578 4.532335 3.204703 4.449933 5.074178 4.818475 3.039672 2.340377 3.943370 1.806172 0.000000 2.326133 3.540773 3.139356 0.991092 3.064587 6.621742 8.755094 9.391578 5.511252 6.494475 7.879909 7.122582 4.162713 4.522358 5.264317 5.431319 6.650587 6.783324 7.310488 6.050295 5.524827 6.318538 7.526508 5.847625 8.197989 8.716029 7.823320 7.451632 6.480250 8.061118 3.781727 4.468655 0.000000 2.853758 3.365018 2.780732 4.514018 2.545926 5.500887 4.712793 4.877415 4.192857 5.802412 5.815568 6.720896 4.314411 2.192173 1.095968 3.465603 2.177393 3.935348 3.447746 4.416035 3.364560 5.122264 6.785431 6.040877 5.931255 6.845489 5.214604 6.811429 6.860219 7.616056 4.534759 5.271532 4.983998 0.000000 4.302202 4.815597 2.566959 4.792398 5.356019 4.831777 4.610884 5.723273 4.531283 3.886620 5.469484 6.108358 4.490583 2.171502 3.455000 1.094268 3.934463 2.192143 3.453775 5.534587 3.840096 2.958814 4.577190 3.889244 6.302433 6.009580 4.878864 6.858291 6.050928 6.597489 3.739497 5.479783 5.266367 4.353952 0.000000 5.274754 5.467742 4.680599 6.881202 5.050993 6.218274 2.781992 2.491035 5.323140 6.467680 5.923399 7.632259 6.042007 3.436329 2.184187 3.935792 1.094916 3.441888 2.171331 5.481165 4.282580 5.606930 7.197338 7.058150 6.047712 6.808468 5.007645 7.727482 8.076136 8.309499 6.248589 7.051902 7.384098 2.526918 5.028710 0.000000 6.193720 6.483348 4.574817 7.087983 6.910511 5.674970 2.578082 3.865031 5.624617 4.872554 5.618940 7.140262 6.200570 3.434896 3.934453 2.188185 3.440349 1.094879 2.164511 6.442560 4.692152 3.784997 5.219690 5.383252 6.441277 6.006152 4.688332 7.805629 7.443945 7.431648 5.733512 7.242100 7.595127 5.028823 2.553553 4.326291 0.000000 8.422703 8.482568 7.379422 9.871550 8.454588 7.859507 1.895617 1.050364 7.585442 7.816132 7.065563 9.326909 8.629701 5.956269 5.230479 5.599079 3.829110 4.314035 3.199527 7.838806 6.553197 6.876283 8.120092 8.652006 7.357800 7.535078 5.981953 9.557012 9.985379 9.648864 8.677894 9.646572 10.403949 5.925495 6.504524 3.510278 4.386334 0.000000 0.3468015 0.2561782 0.1715110 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= 228 228 228 228 228 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 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 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= 12246 NPrTT= 61181 LenC2= 10861 LenP2D= 34091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.62D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1234.84678615735 -1234.65519941051 0.191586746844 -1235.10005864970 -0.444859239190 -1235.25191822967 -0.151859579976 -1235.36842960058 -0.116511370907 -1235.37464617014 -0.006216569561 -1235.37697549586 -0.002329325721 -1235.37753388698 -0.000558391117 -1235.37756816848 -0.000034281499 -1235.37756750717 0.000000661308 -1235.37756488254 0.000002624625 -1235.37756836502 -0.000003482473 -1235.37756833802 0.000000026992 -1235.37756840243 -0.000000064401 -1235.37756841028 -0.000000007855 -1235.37756841039 -0.000000000111 -1235.37756841042 -0.000000000031 -1235.37756841045 -0.000000000027 -1235.37756841 18 1.231950357723e+03 -6.221746613500e+03 2.083705553989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91035374e+00 -3.93781877e+00 -5.98055039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 8 8 8 8 7 7 7 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 1 1 1 0.014356954 0.034418811 0.001307679 -0.026781904 -0.040413211 0.045842736 -0.010362769 -0.001570717 -0.058980940 -0.034034075 0.009009692 -0.039971671 0.030909396 0.040825093 0.058893106 -0.000258013 0.000743439 -0.003576111 0.033734059 0.022638442 0.004857565 -0.026899180 -0.052023997 -0.000373510 0.003300429 0.002269234 0.005849361 -0.004646314 -0.007729018 -0.002540965 0.001955357 0.002838541 -0.000549007 -0.004857904 -0.006507769 -0.002146162 -0.001112520 -0.000093530 -0.009659646 0.018065563 -0.014360531 0.009985794 0.004251322 -0.007150787 0.014973998 -0.002131094 0.002812858 -0.014460718 -0.000540007 0.000655314 0.009582461 0.003111167 -0.000340342 -0.009698556 -0.011805209 0.023461227 -0.004388219 -0.003226997 0.002776224 0.001541600 0.003753613 -0.002071060 0.001362870 0.004242240 -0.001134793 0.000584956 -0.000800228 -0.003993169 -0.001978773 0.002912964 0.001697644 -0.001146380 -0.003088008 0.000443236 0.003526245 -0.002301222 -0.003231144 -0.001306852 0.001595607 -0.002942585 0.003185283 -0.002701518 0.003069447 0.001019157 0.000694595 0.003114322 -0.001157942 -0.003483694 -0.001893724 -0.002146405 0.002931184 -0.008234708 -0.007569061 -0.007953417 0.001479273 -0.007614853 0.002071837 0.006488130 0.000363256 -0.003718951 0.005570750 0.004310547 -0.002079461 0.002929076 -0.004496869 0.002330744 -0.001456153 0.004472112 0.003524641 -0.002201937 -0.002927894 0.019040812 -0.009891575 0.005031806 0.058980940 0.015386844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.44275108739 -1235.44282371484 -0.000072627452 -1235.44282034533 0.000003369504 -1235.44282472867 -0.000004383332 -1235.44275445884 0.000070269827 -1235.44275363509 0.000000823753 -1235.44275485936 -0.000001224278 -1235.44275490857 -0.000000049208 -1235.44275498582 -0.000000077246 -1235.44275498752 -0.000000001700 -1235.44275498766 -0.000000000145 -1235.44275498768 -0.000000000015 -1235.44275498774 -0.000000000057 -1235.44275499 13 1.230147904546e+03 -6.220788748970e+03 2.084318637720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.656409 -18.935973 -18.934632 -18.926036 -18.882902 -14.301761 -14.146978 -14.127496 -10.118332 -10.117666 -10.113771 -10.112087 -10.111769 -10.100160 -10.044711 -10.031705 -10.030126 -10.029601 -10.025778 -6.624671 -4.841157 -4.840765 -4.840601 -1.126879 -1.100277 -1.079615 -1.072804 -1.036500 -1.019031 -0.901160 -0.870755 -0.849073 -0.847630 -0.818289 -0.803530 -0.780795 -0.743537 -0.721056 -0.699642 -0.680201 -0.649470 -0.642335 -0.638782 -0.630869 -0.612734 -0.610192 -0.589457 -0.563086 -0.555515 -0.550676 -0.548890 -0.531766 -0.527307 -0.526712 -0.526072 -0.524911 -0.517592 -0.511016 -0.501590 -0.499712 -0.493017 -0.474880 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2.306484 2.741254 2.385333 2.321271 2.143078 2.313523 2.972946 2.222763 2.608629 2.610589 2.377168 2.461432 2.387660 1.955872 2.536070 2.400463 2.076768 2.562145 2.581806 2.522984 2.757100 2.725236 2.924398 2.720402 2.565020 2.997845 2.826479 2.847098 3.009009 2.801228 2.923810 2.829130 2.925858 2.972907 2.901586 2.857224 2.850187 2.832342 2.781845 2.641258 3.004777 2.729693 2.674170 2.906836 2.916282 2.953758 2.723383 2.699799 2.873725 2.685590 2.828580 2.734193 2.751956 3.095158 3.073634 2.857606 4.439565 4.092630 3.205276 4.226287 4.928576 5.084509 5.470332 11.446459 11.503896 11.519386 25.397115 57.408617 57.389013 57.398555 57.398376 57.403715 57.400776 57.389336 57.405149 57.393996 57.397469 57.382644 80.070302 80.094647 80.046182 105.853617 105.846604 105.848015 105.840696 431.426926 1.230147904546D+03 PT20197S Sun Jul 2 02:50:18 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 P O O O O N N N 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 H H H 1.359425 -0.502656 -0.540519 -0.681968 -0.533782 -0.090207 -0.069364 -0.281047 -0.388267 -0.566481 -0.536949 -0.562019 -0.279191 0.391827 -0.346988 -0.368362 -0.397549 -0.348477 0.345673 0.294413 0.300284 0.287942 0.267856 0.273344 0.272999 0.269185 0.275390 0.279056 0.274584 0.269045 0.267286 0.262287 0.432992 0.303402 0.273768 0.256871 0.260808 0.275391 1.00000 -14.30176 -14.14698 -14.12750 -10.11833 -10.11767 -10.11377 -10.11209 -10.11177 -10.10016 -10.04471 -10.03170 -10.03013 -10.02960 -10.02578 -6.62467 -4.84116 -4.84077 -4.84060 -1.12688 -1.10028 -1.07962 -1.07280 -1.03650 -1.01903 -0.90116 -0.87075 -0.84907 -0.84763 -0.81829 -0.80353 -0.78079 -0.74354 -0.72106 -0.69964 -0.68020 -0.64947 -0.64234 -0.63878 -0.63087 -0.61273 -0.61019 -0.58946 -0.56309 -0.55551 -0.55068 -0.54889 -0.53177 -0.52731 -0.52671 -0.52607 -0.52491 -0.51759 -0.51102 -0.50159 -0.49971 -0.49302 -0.47488 -0.47125 -0.46203 -0.44908 -0.43935 -0.42905 -0.42451 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74227 1.22728 0.95440 1.02663 1.04899 0.23292 1.82857 1.82944 1.82986 0.16555 0.16555 0.16500 0.54485 0.55033 0.56363 0.27051 0.30842 0.18075 1.13244 0.85932 0.93997 0.95784 1.11708 1.14966 1.13116 0.37414 0.41901 0.40453 1.13240 0.85932 0.93749 0.95878 1.16591 1.08679 1.15901 0.41968 0.35971 0.45023 1.13233 0.85952 0.93747 0.94844 1.19470 1.07092 1.18174 0.51541 0.33493 0.48675 1.13279 0.85891 0.97823 1.00594 1.13358 1.14884 1.01215 0.44178 0.45014 0.36745 1.15947 0.83086 0.83094 0.77008 0.99298 0.99563 0.99463 0.16833 0.19875 0.17455 1.16008 0.82990 0.91905 0.81516 0.82160 0.93670 1.04993 0.23995 0.24320 0.05101 1.16008 0.83015 0.91378 0.90732 0.84373 0.95818 1.01025 0.24712 0.22780 0.19716 1.17441 0.81401 0.74027 0.64163 0.94949 0.79283 0.86689 0.22944 0.00057 0.12167 1.17429 0.81420 0.73671 0.72640 0.93890 0.98577 0.74769 0.17799 0.19951 0.05836 1.17431 0.81419 0.73955 0.70832 0.97592 0.76156 0.92915 0.19575 0.06942 0.16931 1.17429 0.81423 0.73835 0.71218 0.70005 0.98623 0.98606 0.02791 0.20343 0.20728 1.17438 0.81419 0.74181 0.65486 0.93174 0.79934 0.86181 0.16791 0.03054 0.12623 1.17450 0.81400 0.77667 0.32489 0.79789 0.75906 0.95713 0.13915 0.00703 -0.08081 1.17433 0.81408 0.74840 0.55688 0.82108 0.90354 0.90947 0.17965 0.13058 0.07067 1.17434 0.81412 0.74848 0.55363 0.82747 0.87106 0.93186 0.19263 0.11225 0.15903 1.17440 0.81402 0.75573 0.57223 0.78075 0.85807 0.96419 0.14845 0.04593 0.13968 1.17443 0.81404 0.75824 0.55961 0.78571 0.87796 0.93562 0.17323 0.12671 0.10038 1.17442 0.81400 0.76959 0.38475 0.80827 0.83773 0.92857 0.16862 0.08379 -0.07601 0.50792 0.19974 0.50796 0.19842 0.50555 0.20327 0.50650 0.22704 0.50810 0.22707 0.50655 0.22146 0.50640 0.22828 0.50586 0.21616 0.50636 0.21844 0.50844 0.22050 0.50623 0.22633 0.51060 0.23164 0.51267 0.22193 0.45679 0.11339 0.50527 0.20009 0.50910 0.21319 0.50418 0.19850 0.50836 0.21321 0.50331 0.21786 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 P O O O O N N N 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 H H H 1.365039 -0.485156 -0.529314 -0.662204 -0.529816 -0.116215 -0.066588 -0.295561 -0.331194 -0.559822 -0.537471 -0.550011 -0.302812 0.330483 -0.308696 -0.384870 -0.253450 -0.305936 0.106259 0.292339 0.293623 0.291181 0.266457 0.264822 0.271991 0.265318 0.277980 0.275206 0.271059 0.267446 0.257768 0.265403 0.429819 0.294639 0.277710 0.297320 0.278426 0.278829 1.00000 -5.11781524e+00 -2.70062051e+00 -1.78648571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.0082 -6.8643 -4.5408 15.3932 -66.6611 -86.6772 -114.1560 17.6393 9.6210 -7.5440 22.5037 2.4876 -24.9912 17.6393 9.6210 -7.5440 -57.9281 -15.9421 -75.1814 0.4085 -119.0168 -28.6837 29.2986 -41.0105 -54.6747 -17.5365 -3152.1585 -2589.3672 -867.9247 452.6693 -122.8145 239.3375 -330.8040 -273.4589 -71.4476 -962.4304 -746.3433 -732.6032 -60.4618 3.5402 122.8257 0 -1235.442755 5.371E-9 2.222E-5 16.7309264,1.8494458,-18.5803721,13.1143601,7.152964,-5.6087517 C01[X(C11H19N3O4P1)] -4.3584029 -2.9170002 -2.029923 @ 0.000024963 0.000025415 -0.000047787 -0.000023942 0.000013516 0.000105684 0.000017425 -0.000029462 0.000047730 0.000010249 -0.000006054 0.000022929 0.000018695 -0.000003065 0.000005944 -0.000037616 0.000005903 0.000039440 -0.000034854 0.000014708 -0.000005712 -0.000003254 0.000008262 0.000018228 -0.000006291 0.000028355 -0.000005657 0.000021246 0.000014008 -0.000011604 0.000012941 -0.000020456 -0.000017408 0.000035165 -0.000010166 -0.000027122 -0.000027047 -0.000090780 -0.000087673 -0.000029197 0.000040878 -0.000040835 -0.000002362 -0.000010195 0.000003059 0.000005523 -0.000000838 0.000013291 -0.000006955 -0.000002815 0.000018286 0.000006559 0.000010159 0.000008728 0.000034130 -0.000035962 -0.000018095 0.000004619 -0.000004433 0.000001789 -0.000015352 0.000004584 -0.000000045 -0.000010268 -0.000002768 -0.000003715 -0.000003638 -0.000002855 -0.000001697 -0.000003909 -0.000012683 -0.000005286 0.000000029 0.000004790 -0.000011329 0.000002549 0.000005666 -0.000007932 -0.000000301 0.000003213 0.000000410 0.000001427 0.000001800 -0.000000108 -0.000004994 0.000002612 0.000004337 0.000001622 0.000006323 -0.000000686 0.000003693 0.000011933 0.000009530 0.000007953 0.000014737 0.000008535 -0.000009737 -0.000002598 0.000005848 0.000002808 0.000004853 -0.000002374 0.000006228 0.000004191 0.000003171 -0.000000339 0.000000486 -0.000002846 -0.000002630 0.000007454 -0.000003143 0.000004863 0.000001286 -0.000015886 269.10916099999986 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000125786 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H19N3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.10916099999986 1 1 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12061.inp" -scrdir="/scratch/" chk=000125786-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 000125786 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 31 16 16 16 16 14 14 14 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 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 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| 0.000283 0.000063 0.081723 0.028030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.583357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.8794838791 236 544 236 76 76 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 0 269.10916099999986 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733263 0.000000 1.753070 2.715261 0.000000 1.699494 2.634763 2.591722 0.000000 1.574112 2.762466 2.873615 2.850520 0.000000 5.088488 3.807557 4.696802 5.650835 6.295287 0.000000 6.895428 7.050994 5.669378 8.222756 7.142287 6.501526 0.000000 7.386126 7.469428 6.393472 8.857158 7.408295 7.099106 1.298443 0.000000 3.733489 2.363848 3.657511 4.539412 4.820745 1.545830 6.210683 6.696196 0.000000 5.255766 4.382791 4.425604 5.599766 6.620111 1.530472 6.259922 7.100804 2.530292 0.000000 6.092049 4.831124 5.611729 6.920084 7.091444 1.532287 5.979882 6.424550 2.483131 2.489606 0.000000 5.876641 4.408747 5.775472 6.146680 7.120876 1.528358 8.019719 8.581695 2.531057 2.504016 2.492756 0.000000 2.793390 1.475137 3.069603 3.171979 4.120225 2.615505 7.106972 7.680087 1.542548 3.108256 3.911028 3.108221 0.000000 2.809445 3.412162 1.425118 3.981872 3.510313 4.617134 4.250526 4.977413 3.689091 4.357725 5.165634 5.945424 3.696371 0.000000 3.218680 3.669907 2.506539 4.744862 3.345011 5.088219 3.810793 4.190175 3.993350 5.175806 5.337734 6.443113 4.277622 1.418439 0.000000 4.043251 4.506439 2.388286 4.910859 4.888968 4.691905 3.731130 4.751730 4.205620 4.036068 5.127696 6.092998 4.390169 1.413728 2.474659 0.000000 4.617985 4.885740 3.765874 6.127658 4.664653 5.542867 2.542618 2.785768 4.695721 5.610103 5.418513 6.999195 5.325160 2.432002 1.407286 2.841386 0.000000 5.225149 5.544337 3.689989 6.258593 5.865007 5.196103 2.419428 3.569004 4.887190 4.598393 5.226112 6.692641 5.424075 2.429990 2.840456 1.409345 2.459964 0.000000 5.460497 5.699369 4.227337 6.775979 5.779060 5.584152 1.448673 2.303829 5.093872 5.345724 5.352469 7.107233 5.820328 2.805238 2.452227 2.451498 1.421521 1.417457 0.000000 4.169523 2.591364 4.433131 5.088663 5.002296 2.145430 6.665049 6.957344 1.103277 3.461376 2.655387 2.739859 2.171770 4.423744 4.420418 5.092012 5.053201 5.657361 5.628483 0.000000 3.532291 2.564753 3.134591 4.618211 4.489687 2.142512 5.144270 5.640845 1.103139 2.733008 2.649751 3.459262 2.173380 2.809040 3.007095 3.321659 3.610989 3.885599 4.000966 1.791426 0.000000 4.942484 4.344551 3.838528 5.479211 6.220465 2.156008 5.242433 6.152596 2.687687 1.101429 2.764956 3.453622 3.327541 3.518627 4.361709 3.020479 4.693492 3.502527 4.311817 3.685657 2.429026 0.000000 6.354163 5.457269 5.461606 6.646916 7.714412 2.152878 6.650691 7.515715 3.473221 1.100687 2.654192 2.774266 4.147257 5.302184 6.096164 4.789930 6.366737 5.150238 5.926489 4.272634 3.684625 1.805381 0.000000 4.966751 4.201662 4.220359 4.985642 6.452290 2.164540 6.997378 7.888919 2.840160 1.099554 3.448119 2.692002 2.835475 4.492107 5.491958 4.253484 6.141295 5.081680 5.957239 3.824243 3.206054 1.802071 1.796191 0.000000 6.305313 4.886962 6.094994 7.226965 7.149352 2.158977 6.461170 6.708251 2.690936 3.446668 1.100511 2.726905 4.152129 5.675149 5.626812 5.853641 5.710581 5.945639 5.858248 2.388899 2.978880 3.751386 3.677710 4.289898 0.000000 7.054554 5.810204 6.468463 7.758201 8.127877 2.158976 6.506790 7.007440 3.446832 2.720187 1.100681 2.708279 4.750415 6.023275 6.292831 5.788541 6.285681 5.797254 6.031117 3.662782 3.664653 3.146900 2.416863 3.692608 1.802286 0.000000 5.914107 4.885890 5.233384 6.909230 6.815495 2.158147 4.886797 5.345072 2.704122 2.704115 1.100615 3.447795 4.160256 4.539565 4.616304 4.403247 4.502027 4.297519 4.328936 3.005446 2.397328 2.519587 2.958097 3.739250 1.801080 1.802403 0.000000 6.079159 4.450441 6.232485 6.469051 7.160927 2.155729 8.388905 8.800913 2.724475 3.456778 2.736989 1.100772 3.387203 6.384390 6.677254 6.710382 7.225056 7.267874 7.496035 2.471574 3.710965 4.284173 3.771018 3.703038 2.508208 3.078796 3.740651 0.000000 5.555516 4.175489 5.552497 5.536228 6.898929 2.161811 8.552070 9.189209 2.804864 2.722916 3.452055 1.099383 2.791187 5.977314 6.632492 6.176668 7.367913 6.974418 7.517728 3.161656 3.796059 3.703776 3.126717 2.445646 3.743111 3.704569 4.289365 1.801332 0.000000 6.878248 5.472256 6.616638 7.099529 8.155947 2.153354 8.388721 8.990397 3.478494 2.742686 2.691928 1.100815 4.131273 6.697955 7.239157 6.651794 7.666368 7.130625 7.606585 3.714605 4.274720 3.764080 2.555801 3.027838 3.040964 2.438760 3.697587 1.801548 1.796616 0.000000 2.801514 2.138371 2.610262 2.838932 4.323021 2.911178 7.011853 7.746306 2.219897 2.819579 4.297101 3.503280 1.104535 3.402750 4.320704 3.876082 5.389326 5.049774 5.695238 3.113961 2.570073 2.943533 3.867056 2.280468 4.776540 5.014584 4.442877 4.059959 3.037749 4.376067 0.000000 3.490148 2.074027 4.040746 3.508857 4.746414 2.981013 8.163976 8.707381 2.220155 3.620527 4.339409 2.901177 1.102193 4.782641 5.333227 5.461669 6.385939 6.501969 6.902446 2.513935 3.111158 4.102579 4.532336 3.204703 4.449933 5.074179 4.818475 3.039672 2.340377 3.943370 1.806173 0.000000 2.326133 3.540773 3.139356 0.991092 3.064586 6.621743 8.755094 9.391577 5.511251 6.494476 7.879909 7.122581 4.162713 4.522358 5.264317 5.431318 6.650587 6.783324 7.310488 6.050295 5.524827 6.318539 7.526508 5.847625 8.197988 8.716029 7.823319 7.451632 6.480250 8.061118 3.781726 4.468655 0.000000 2.853758 3.365019 2.780732 4.514018 2.545925 5.500888 4.712793 4.877414 4.192856 5.802412 5.815567 6.720896 4.314411 2.192173 1.095968 3.465603 2.177393 3.935349 3.447746 4.416035 3.364560 5.122264 6.785431 6.040877 5.931255 6.845490 5.214604 6.811429 6.860219 7.616056 4.534759 5.271533 4.983998 0.000000 4.302202 4.815597 2.566959 4.792398 5.356018 4.831777 4.610884 5.723272 4.531282 3.886620 5.469484 6.108357 4.490584 2.171501 3.454999 1.094267 3.934462 2.192143 3.453774 5.534586 3.840095 2.958814 4.577190 3.889245 6.302432 6.009581 4.878864 6.858291 6.050928 6.597489 3.739497 5.479784 5.266366 4.353952 0.000000 5.274754 5.467743 4.680599 6.881203 5.050993 6.218275 2.781992 2.491035 5.323140 6.467681 5.923399 7.632259 6.042008 3.436330 2.184188 3.935793 1.094917 3.441889 2.171332 5.481165 4.282581 5.606930 7.197338 7.058151 6.047713 6.808469 5.007646 7.727481 8.076136 8.309499 6.248590 7.051902 7.384098 2.526918 5.028710 0.000000 6.193719 6.483347 4.574817 7.087983 6.910510 5.674970 2.578083 3.865031 5.624616 4.872554 5.618940 7.140261 6.200570 3.434896 3.934453 2.188184 3.440349 1.094879 2.164511 6.442560 4.692152 3.784996 5.219689 5.383251 6.441277 6.006152 4.688332 7.805628 7.443945 7.431648 5.733511 7.242100 7.595126 5.028823 2.553553 4.326292 0.000000 8.422702 8.482568 7.379421 9.871550 8.454587 7.859506 1.895617 1.050364 7.585441 7.816132 7.065562 9.326908 8.629701 5.956268 5.230478 5.599079 3.829110 4.314035 3.199527 7.838806 6.553197 6.876282 8.120092 8.652005 7.357800 7.535078 5.981952 9.557011 9.985378 9.648863 8.677893 9.646571 10.403948 5.925494 6.504524 3.510277 4.386334 0.000000 C11H19N3O4P(1+) 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 0 269.10916099999986 AuxInfo=1/0/N:10,11,12,17,18,15,16,9,13,19,14,8,7,6,4,5,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.2,14.4,16.1,19.4/rA:38P4OOOO1N4N2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6;s6;s6;s6;s2s9;s3;s14;s14;s15;s16;s7s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s4;s15;s16;s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3468015 0.2561782 0.1715110 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= 12246 NPrTT= 61181 LenC2= 10861 LenP2D= 34091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.62D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1234.91523460299 -1235.03137994661 -0.116145343617 -1234.83669078481 0.194689161806 -1234.64046954920 0.196221235609 -1235.43411283080 -0.793643281606 -1235.43322532266 0.000887508138 -1235.44217855868 -0.008953236014 -1235.44256136077 -0.000382802087 -1235.44269061027 -0.000129249501 -1235.44270698471 -0.000016374439 -1235.44271089977 -0.000003915060 -1235.44268029719 0.000030602577 -1235.44267938583 0.000000911356 -1235.44268089638 -0.000001510548 -1235.44268099631 -0.000000099931 -1235.44268115819 -0.000000161880 -1235.44268116175 -0.000000003554 -1235.44268116218 -0.000000000434 -1235.44268116220 -0.000000000022 -1235.44268116221 -0.000000000005 -1235.44268116 20 1.230148354197e+03 -6.220789460544e+03 2.084318941305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.63D+02 1.59D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.14D+02 2.31D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.49D-01 9.45D-02. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.20D-04 1.98D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.78D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.92D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.91D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.370 29.558 161.996 -20.372 9.496 149.490 396.333 65.661 265.277 -68.186 38.675 332.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3227.200S Sun Jul 2 03:04:17 2017 -76.65640 -18.93596 -18.93460 -18.92604 -18.88290 -14.30176 -14.14698 -14.12750 -10.11833 -10.11766 -10.11377 -10.11209 -10.11177 -10.10015 -10.04471 -10.03171 -10.03012 -10.02961 -10.02577 -6.62466 -4.84115 -4.84076 -4.84059 -1.12687 -1.10028 -1.07961 -1.07280 -1.03650 -1.01903 -0.90117 -0.87076 -0.84907 -0.84764 -0.81829 -0.80353 -0.78079 -0.74354 -0.72106 -0.69964 -0.68020 -0.64947 -0.64233 -0.63878 -0.63087 -0.61274 -0.61019 -0.58945 -0.56309 -0.55552 -0.55067 -0.54889 -0.53177 -0.52730 -0.52671 -0.52607 -0.52491 -0.51759 -0.51102 -0.50159 -0.49971 -0.49301 -0.47488 -0.47125 -0.46203 -0.44907 -0.43935 -0.42905 -0.42451 -0.41301 -0.40652 -0.39582 -0.37867 -0.37093 -0.35253 -0.32729 -0.27400 -0.20946 -0.19928 -0.16270 -0.15743 -0.12960 -0.11975 -0.10872 -0.09778 -0.09669 -0.09333 -0.07816 -0.07128 -0.06138 -0.05373 -0.04377 -0.04009 -0.03007 -0.02906 -0.01997 -0.01472 -0.00953 -0.00749 -0.00439 0.00765 0.01414 0.01683 0.02527 0.03458 0.04327 0.04950 0.05262 0.05878 0.06603 0.06738 0.08115 0.09041 0.10641 0.11695 0.12479 0.12510 0.13653 0.14022 0.14609 0.15266 0.15984 0.17028 0.17131 0.17544 0.19733 0.20135 0.20806 0.21473 0.22178 0.23235 0.23612 0.24032 0.24776 0.25836 0.26543 0.26996 0.27962 0.28933 0.30130 0.30393 0.30988 0.31281 0.32224 0.33551 0.34699 0.35304 0.36814 0.37418 0.38285 0.40136 0.42451 0.44025 0.44648 0.45870 0.48093 0.48941 0.49688 0.50147 0.51045 0.51642 0.52280 0.53079 0.54295 0.55962 0.56867 0.59226 0.62083 0.62957 0.63520 0.66079 0.69151 0.69607 0.71230 0.73015 0.74597 0.75651 0.76611 0.77138 0.77607 0.80334 0.81840 0.82561 0.84782 0.85430 0.86546 0.87232 0.88008 0.89516 0.92012 0.92470 0.93416 0.96167 0.97025 0.98178 1.00172 1.01602 1.03961 1.05674 1.07712 1.08951 1.11307 1.13798 1.16086 1.17714 1.21984 1.26158 1.30731 1.32143 1.36517 1.41996 1.44179 1.52751 1.67239 4.48496 4.53080 4.57588 6.08854 22.15367 22.29456 22.37863 22.40213 22.40704 22.41437 22.45162 22.45961 22.50638 22.58689 22.65305 31.26811 31.27101 31.42571 41.28845 41.35778 41.36514 41.44670 166.43639 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 P O O O O N N N 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 H H H 1.365289 -0.485264 -0.529522 -0.662201 -0.529867 -0.116190 -0.066570 -0.295584 -0.331121 -0.559732 -0.537549 -0.549921 -0.302781 0.330901 -0.308557 -0.385163 -0.253467 -0.306008 0.106249 0.292323 0.293539 0.291106 0.266440 0.264817 0.272008 0.265330 0.277986 0.275169 0.271044 0.267433 0.257721 0.265392 0.429821 0.294537 0.277757 0.297330 0.278470 0.278833 1.00000 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 P O O O O N N N C C C C C C C C C C C 1.365289 -0.485264 -0.529522 -0.232380 -0.529867 -0.116190 -0.066570 -0.016751 0.254741 0.262631 0.277776 0.263725 0.220332 0.330901 -0.014020 -0.107406 0.043863 -0.027538 0.106249 1.00000 -2.44842906e+00 4.98806424e+00 8.65298333e-01 2.26369908e+02 2.95576372e+01 1.61996022e+02 -2.03721315e+01 9.49558276e+00 1.49490053e+02 -11.7264 -9.3159 -0.0011 -0.0009 0.0009 4.9516 9.0093 18.3644 28.1346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5135 16.7892 27.9690 31.6751 36.8176 74.3781 80.3253 87.6209 125.3065 156.7130 172.1602 181.3209 194.0564 200.0348 218.7725 229.4592 257.7780 269.8282 273.0146 301.1165 331.3711 340.1591 342.3222 353.8818 379.5001 413.1873 415.5944 435.3846 451.8996 479.2754 496.8387 505.5554 559.2911 608.5139 634.2386 664.9242 707.9924 726.1081 742.3917 773.0290 804.7375 831.0400 839.1439 844.1141 878.5499 923.7179 929.2092 939.3426 979.1588 980.9758 994.5943 1000.0099 1017.1603 1046.1557 1054.6979 1061.2539 1089.1873 1103.6491 1116.9714 1127.3359 1138.2735 1167.8913 1193.9094 1195.6159 1218.3174 1253.4647 1265.2452 1285.4851 1316.5461 1343.2882 1344.6268 1387.9053 1393.2929 1421.3822 1424.6319 1427.6589 1448.1600 1454.4440 1457.1506 1462.7287 1465.6717 1469.8817 1473.3281 1476.5866 1486.6797 1488.8723 1500.4013 1581.7827 1599.7666 3020.0130 3022.8724 3025.3191 3029.4193 3034.4712 3089.2230 3114.1653 3137.0764 3140.1765 3142.9058 3145.6854 3147.1403 3150.3575 3153.1575 3154.0137 3166.3644 3173.5382 3195.8054 3599.1562 5.3506 4.1847 3.1461 3.9934 4.9354 5.7219 1.9836 7.5149 4.9336 2.9323 2.5744 4.3458 1.3991 2.5107 3.2329 7.1434 1.0659 1.1490 2.9529 5.6609 4.5229 3.2228 2.7631 4.0713 8.0683 3.4004 3.9107 2.3661 3.0305 6.9595 3.0506 2.7477 8.6104 6.6991 7.5272 7.2669 3.3257 7.4736 3.8925 6.0636 1.2267 7.3084 1.2980 1.2835 3.3331 2.7410 1.3301 2.7943 6.6926 1.4456 1.4574 2.2999 1.2820 1.1974 1.7380 1.7341 11.1852 1.2928 1.5288 2.0661 1.4532 2.8581 1.8066 1.3715 1.7882 1.9231 1.3754 1.3124 1.2130 2.5241 1.2428 5.9561 1.2471 3.0575 1.1621 1.1496 1.0917 1.0479 2.4225 1.1099 1.0420 1.1343 1.8818 1.1475 1.0525 1.0536 1.0572 7.7601 6.2249 1.0512 1.0387 1.0324 1.0350 1.0572 1.1082 1.1092 1.1058 1.0911 1.1059 1.1051 1.1056 1.1057 1.1050 1.0887 1.0949 1.0977 1.0755 1.0670 0.0000 0.0007 0.0015 0.0024 0.0039 0.0187 0.0075 0.0340 0.0456 0.0424 0.0450 0.0842 0.0310 0.0592 0.0912 0.2216 0.0417 0.0493 0.1297 0.3024 0.2926 0.2197 0.1908 0.3004 0.6846 0.3420 0.3980 0.2643 0.3646 0.9419 0.4437 0.4138 1.5869 1.4615 1.7840 1.8930 0.9822 2.3216 1.2640 2.1349 0.4681 2.9738 0.5385 0.5388 1.5158 1.3780 0.6767 1.4527 3.7805 0.8196 0.8494 1.3551 0.7815 0.7721 1.1391 1.1507 7.8180 0.9278 1.1238 1.5470 1.1093 2.2968 1.5172 1.1551 1.5638 1.7802 1.2973 1.2778 1.2388 2.6834 1.3239 6.7598 1.4264 3.6395 1.3896 1.3805 1.3489 1.3061 3.0305 1.3991 1.3188 1.4439 2.4067 1.4740 1.3705 1.3760 1.4022 11.4396 9.3863 5.6489 5.5922 5.5672 5.5963 5.7357 6.2311 6.3381 6.4119 6.3388 6.4362 6.4429 6.4517 6.4653 6.4730 6.3808 6.4677 6.5136 6.4716 8.1436 2.2423 3.5121 1.4565 1.7541 1.5588 1.4918 1.0697 2.0076 11.6510 40.8816 11.7035 17.7748 11.4607 18.2241 17.6409 26.4907 1.2489 2.5858 22.5881 6.0919 13.2894 5.1609 1.4022 29.4828 27.7937 12.0919 30.5159 1.1898 3.0597 21.0065 4.3980 48.6224 29.4947 28.0564 60.0065 105.1190 9.0692 216.6778 33.1967 85.3236 11.3253 241.8960 24.7217 16.3369 46.7647 9.5616 71.5185 38.0313 140.2398 5.6394 7.3828 9.1040 73.6561 0.0717 0.7195 5.8049 163.1526 16.5591 1.4083 65.8745 0.5303 197.0858 58.6644 3.2323 1.1405 0.2771 0.3491 2.6055 5.5203 58.7387 1.5064 3.5879 1.7936 13.4574 20.3793 16.0011 1.9854 1.7993 19.5710 7.2957 0.6821 22.8471 102.2492 5.6394 43.5293 40.2991 85.4609 7.0838 77.2578 8.8009 12.3267 1.7996 6.5479 3.0964 6.8543 1.8226 0.1692 0.5856 0.3414 1.3028 2.8771 3.1509 6.4220 1.1545 2.8872 2.5981 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