Gaussian 09 GINC-KIMIK2034 CBGUSER 000196964 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32419.inp" -scrdir="/scratch/" chk=000196964.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196964 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 6 10 12 14 5 6 8 9 7 19 20 21 22 10 12 23 24 25 26 27 28 11 13 15 14 14 16 17 29 18 30 18 31 32 1.4661 1.3641 1.206 1.2042 1.5483 1.5466 1.5357 1.5338 1.4966 1.1099 1.1126 1.103 1.1036 1.3585 1.4682 1.0955 1.0953 1.0975 1.0944 1.0962 1.0976 1.478 1.4116 1.3984 1.5601 1.4947 1.3974 1.4007 1.0926 1.4009 1.0939 1.3964 1.0906 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 8 4 4 4 7 7 19 1 1 1 4 4 21 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 1 1 7 10 10 13 2 2 7 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 10 12 12 23 24 25 24 25 25 26 27 28 27 28 28 7 11 11 13 15 15 7 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 116.9167 108.085 109.9042 110.6419 108.188 109.9094 110.0551 111.7997 110.5867 110.2148 109.2865 109.5964 105.1398 113.2464 105.7749 100.8725 112.3376 113.243 110.5819 121.7286 117.6112 120.5978 111.8312 112.3814 110.8978 107.6419 106.8174 106.9751 112.0554 111.4489 111.2002 107.364 107.5242 106.9931 124.4195 111.7467 123.7967 118.0695 121.9477 119.9823 125.3556 119.8856 114.7578 120.2273 119.8512 119.9031 121.2477 123.14 115.6028 119.7729 119.6622 120.5649 119.9714 119.4413 120.5867 120.3137 119.6377 120.0486 120.1047 119.7441 120.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 5 5 12 12 5 5 10 10 1 1 7 7 10 10 15 15 10 10 13 13 2 2 7 7 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 7 11 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 37.8923 -85.5558 159.2149 -8.4903 173.6562 45.0265 -76.9944 167.1814 162.896 40.8751 -74.9491 -75.3597 162.6194 46.7952 -55.5633 64.1979 -169.6372 -174.5278 -54.7666 71.3983 65.2802 -174.9586 -48.7937 -179.9284 -58.7274 60.9557 -62.1228 59.0782 178.7613 57.9779 179.179 -61.138 -178.8422 -58.5015 60.7856 61.8666 -177.7927 -58.5055 -57.1868 63.1539 -177.559 -19.2982 157.8439 103.466 -79.3918 -141.8069 35.3352 -0.9224 176.6783 -177.9803 -0.3796 -17.7758 162.5928 159.4002 -20.2311 -171.4069 8.8241 10.7238 -169.0451 1.7229 -179.839 -178.5034 -0.0654 179.3668 -0.6966 -0.3978 179.5388 32.1072 -148.9812 -148.2396 30.672 156.9992 -21.8895 -21.438 159.6733 0.5688 -179.1568 179.0119 -0.7137 0.3595 -179.7473 -179.5766 0.3167 -0.6098 179.6222 179.1126 -0.6553 0.1444 179.9114 -179.7484 0.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8511 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00311 0.00352 0.00563 0.00841 0.01303 0.01440 0.01572 0.01702 0.01790 0.01952 0.02084 0.02094 0.02097 0.02110 0.02114 0.02119 0.03320 0.03439 0.04106 0.04468 0.04531 0.04913 0.05305 0.05365 0.05410 0.05561 0.05570 0.05576 0.07014 0.09028 0.09457 0.11136 0.11989 0.13628 0.15699 0.15780 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16024 0.16028 0.20156 0.21884 0.22124 0.22606 0.24570 0.24886 0.24992 0.24995 0.25020 0.25584 0.26130 0.27242 0.27573 0.28928 0.29098 0.31855 0.32281 0.32476 0.32612 0.33298 0.33367 0.33947 0.33972 0.34124 0.34191 0.34250 0.34302 0.34363 0.34379 0.34500 0.34745 0.34797 0.35261 0.36675 0.40039 0.41810 0.44624 0.45662 0.45732 0.46670 0.48456 0.51365 0.76015 1.02364 RFO step: Lambda=-2.60284804D-07. 1 2 3 0.00124559 0.00000132 0.00000000 0.00000274 0.00000261 0.00000261 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 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 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 2.82049 2.62347 2.40384 2.38501 2.93663 2.91811 2.92409 2.92964 2.86763 2.09672 2.08887 2.09334 2.08301 2.62094 2.76823 2.09037 2.09109 2.08851 2.09021 2.08800 2.08676 2.78946 2.69707 2.67624 2.93682 2.82300 2.67388 2.66935 2.06513 2.66567 2.06929 2.67503 2.06977 2.06901 2.03746 1.87365 1.92340 1.93231 1.88841 1.92441 1.92065 1.95875 1.91943 1.93313 1.91283 1.89665 1.83911 1.96922 1.86738 1.81163 1.93493 1.96093 1.91381 2.12429 2.06250 2.09621 1.94507 1.94828 1.92030 1.88898 1.87981 1.87881 1.93683 1.92298 1.95221 1.88452 1.88340 1.88157 2.14461 1.97585 2.16266 2.08066 2.11769 2.08481 2.12939 2.08590 2.06788 2.10355 2.09277 2.08685 2.09561 2.13283 2.05474 2.09692 2.07825 2.10802 2.10151 2.06041 2.12127 2.10181 2.08817 2.09320 2.08853 2.09751 2.09714 0.71518 -1.41739 2.84254 -0.16495 2.98809 0.80671 -1.32749 2.92992 2.85959 0.72539 -1.30039 -1.29465 2.85433 0.82855 -1.02074 1.07339 -3.06155 -3.09628 -1.00215 1.14610 1.08562 -3.10343 -0.95518 3.11803 -1.05066 1.03409 -1.12142 0.99307 3.07782 0.98221 3.09670 -1.10173 3.10729 -1.08959 1.00296 1.03645 3.12275 -1.06788 -1.04535 1.04096 3.13351 -0.32290 2.79814 1.81504 -1.34710 -2.46683 0.65421 -0.03122 3.09770 3.13132 -0.02295 0.00619 -3.12970 3.12757 -0.00831 -3.12350 0.01050 0.02967 -3.11952 -0.00339 3.13367 -3.13753 -0.00047 -3.13790 0.00324 -0.00392 3.13722 0.03360 -3.10423 -3.11356 0.03180 3.11979 -0.02566 -0.01728 3.12045 0.00434 -3.13739 3.14145 -0.00028 0.00450 -3.13915 -3.13663 0.00290 -0.00379 3.13907 3.13794 -0.00238 -0.00064 3.13969 -3.14016 0.00016 0.00005 0.00006 -0.00024 -0.00014 0.00000 0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00004 0.00002 -0.00006 -0.00005 0.00009 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00028 -0.00024 0.00002 -0.00006 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00009 0.00003 0.00001 0.00002 0.00003 0.00001 0.00003 0.00015 -0.00003 0.00000 0.00033 0.00010 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00006 0.00005 -0.00008 0.00000 -0.00011 0.00008 0.00006 0.00014 -0.00020 -0.00008 0.00014 -0.00007 -0.00008 -0.00004 0.00018 0.00000 -0.00009 0.00003 0.00003 -0.00016 0.00014 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00008 0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 0.00013 -0.00006 0.00000 0.00003 -0.00003 0.00008 0.00003 -0.00009 0.00010 0.00004 -0.00014 0.00004 0.00010 -0.00009 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00019 0.00026 0.00016 -0.00023 -0.00008 -0.00021 -0.00025 -0.00013 -0.00015 -0.00019 -0.00008 -0.00006 -0.00011 0.00001 0.00007 -0.00003 -0.00005 -0.00002 -0.00012 -0.00014 -0.00005 -0.00015 -0.00017 -0.00019 -0.00016 -0.00018 -0.00009 -0.00006 -0.00009 -0.00018 -0.00016 -0.00018 -0.00007 -0.00002 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-0.00031 -0.00022 -0.00012 -0.00041 -0.00032 -0.00022 -0.00042 -0.00032 -0.00022 -0.00060 -0.00064 -0.00067 -0.00037 -0.00041 -0.00044 -0.00040 -0.00043 -0.00046 -0.00053 -0.00059 -0.00053 -0.00061 -0.00068 -0.00061 -0.00066 -0.00073 -0.00066 0.00199 0.00259 0.00229 0.00289 0.00214 0.00274 -0.00069 -0.00018 -0.00129 -0.00079 0.00185 0.00173 0.00244 0.00232 -0.00009 -0.00004 -0.00055 -0.00050 0.00022 0.00006 0.00016 0.00001 -0.00001 0.00013 0.00005 0.00018 -0.00407 -0.00269 -0.00395 -0.00256 0.00272 0.00131 0.00288 0.00146 -0.00007 -0.00001 -0.00022 -0.00017 -0.00004 0.00007 -0.00017 -0.00007 0.00008 0.00010 0.00002 0.00004 -0.00003 -0.00005 -0.00013 -0.00015 2.82057 2.62355 2.40349 2.38476 2.93666 2.91815 2.92401 2.92981 2.86778 2.09670 2.08886 2.09337 2.08297 2.62096 2.76815 2.09039 2.09110 2.08853 2.09025 2.08803 2.08673 2.78937 2.69694 2.67632 2.93714 2.82295 2.67393 2.66937 2.06512 2.66568 2.06928 2.67508 2.06978 2.06901 2.03710 1.87382 1.92337 1.93216 1.88848 1.92436 1.92065 1.95890 1.91960 1.93287 1.91280 1.89675 1.83895 1.96912 1.86746 1.81155 1.93501 1.96089 1.91386 2.12450 2.06217 2.09635 1.94510 1.94815 1.92033 1.88900 1.87983 1.87884 1.93685 1.92293 1.95221 1.88449 1.88339 1.88165 2.14460 1.97599 2.16254 2.08069 2.11769 2.08478 2.12957 2.08572 2.06788 2.10376 2.09282 2.08660 2.09541 2.13324 2.05453 2.09694 2.07817 2.10807 2.10152 2.06039 2.12128 2.10180 2.08816 2.09322 2.08850 2.09750 2.09719 0.71674 -1.41592 2.84395 -0.16609 2.98649 0.80527 -1.32913 2.92853 2.85831 0.72392 -1.30162 -1.29606 2.85274 0.82720 -1.02106 1.07317 -3.06167 -3.09669 -1.00247 1.14588 1.08521 -3.10376 -0.95541 3.11743 -1.05130 1.03342 -1.12179 0.99266 3.07738 0.98181 3.09627 -1.10220 3.10676 -1.09019 1.00243 1.03583 3.12207 -1.06850 -1.04601 1.04023 3.13284 -0.32091 2.80073 1.81733 -1.34421 -2.46469 0.65695 -0.03191 3.09752 3.13002 -0.02373 0.00804 -3.12797 3.13001 -0.00600 -3.12359 0.01046 0.02911 -3.12002 -0.00317 3.13373 -3.13737 -0.00047 -3.13791 0.00336 -0.00387 3.13740 0.02953 -3.10691 -3.11751 0.02924 3.12252 -0.02435 -0.01441 3.12191 0.00427 -3.13740 3.14122 -0.00045 0.00447 -3.13909 -3.13680 0.00283 -0.00371 3.13917 3.13797 -0.00234 -0.00066 3.13964 -3.14029 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000027 0.009423 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.388640e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 6 10 12 14 5 6 8 9 7 19 20 21 22 10 12 23 24 25 26 27 28 11 13 15 14 14 16 17 29 18 30 18 31 32 1.4925 1.3883 1.2721 1.2621 1.554 1.5442 1.5474 1.5503 1.5175 1.1095 1.1054 1.1077 1.1023 1.3869 1.4649 1.1062 1.1066 1.1052 1.1061 1.1049 1.1043 1.4761 1.4272 1.4162 1.5541 1.4939 1.415 1.4126 1.0928 1.4106 1.095 1.4156 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 6 5 5 5 6 6 8 4 4 4 7 7 19 1 1 1 4 4 21 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 1 1 7 10 10 13 2 2 7 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 10 12 12 23 24 25 24 25 25 26 27 28 27 28 28 7 11 11 13 15 15 7 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 116.7379 107.3523 110.2026 110.7131 108.1981 110.2606 110.0451 112.2283 109.9753 110.7602 109.5972 108.6698 105.3732 112.8279 106.9928 103.7988 110.8635 112.3528 109.6531 121.7131 118.1726 120.1038 111.4444 111.6281 110.025 108.2303 107.7052 107.6481 110.9721 110.1786 111.8531 107.9752 107.9108 107.8059 122.8772 113.2081 123.9112 119.2128 121.3348 119.451 122.0051 119.5131 118.481 120.5246 119.907 119.5679 120.0699 122.2021 117.7277 120.1445 119.0748 120.7808 120.4075 118.0528 121.5398 120.425 119.6436 119.9313 119.6641 120.1784 120.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 10 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 5 5 12 12 5 5 10 10 1 1 7 7 10 10 15 15 10 10 13 13 2 2 7 7 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 7 11 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 40.9767 -81.2103 162.8654 -9.4507 171.2048 46.2212 -76.0596 167.8719 163.8425 41.5617 -74.5067 -74.1782 163.541 47.4725 -58.4842 61.5005 -175.414 -177.4036 -57.4189 65.6666 62.2017 -177.8135 -54.728 178.6501 -60.1986 59.2489 -64.2527 56.8986 176.3461 56.2765 177.4278 -63.1248 178.0344 -62.4291 57.4652 59.384 178.9206 -61.1852 -59.8941 59.6424 179.5367 -18.5008 160.3217 103.9944 -77.1831 -141.3391 37.4834 -1.7887 177.4854 179.4111 -1.3148 0.3544 -179.3185 179.1966 -0.4764 -178.9635 0.6014 1.6998 -178.7353 -0.1942 179.5462 -179.7675 -0.0271 -179.7884 0.1855 -0.2245 179.7495 1.9249 -177.859 -178.3938 1.8223 178.751 -1.47 -0.9902 178.7887 0.2487 -179.7591 179.9916 -0.0162 0.2579 -179.8602 -179.7156 0.1663 -0.2172 179.8556 179.7909 -0.1363 -0.0364 179.8908 -179.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758452 0.000000 5.346375 2.844275 0.000000 2.516141 4.321911 6.117258 0.000000 2.920388 2.901669 4.829297 1.548255 0.000000 1.466061 5.078519 6.201741 1.546560 2.505107 0.000000 2.408519 2.378893 3.606897 2.521525 1.496648 2.807559 0.000000 3.826123 5.335185 7.318014 1.535669 2.524733 2.496553 3.840831 0.000000 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.13229 0.85935 0.94399 0.89707 1.03665 1.14747 1.26548 0.20660 0.31082 0.43795 1.13245 0.85919 0.97718 0.83885 1.31161 1.11448 0.97557 0.38677 0.21832 0.30904 1.13247 0.85916 0.97944 0.84161 1.24985 1.19081 0.95502 0.33179 0.25897 0.30865 1.17433 0.81408 0.72544 0.46818 0.86727 0.85393 0.86531 -0.00292 -0.00983 -0.05512 1.17422 0.81412 0.71766 0.67648 0.86318 0.89521 0.93371 0.08713 0.13426 0.26126 1.17444 0.81400 0.74854 0.64325 0.67940 0.95900 0.94453 0.06388 0.17603 0.17999 1.17422 0.81390 0.74043 0.39190 0.90946 0.90699 0.83418 -0.05769 -0.13885 0.25795 1.17422 0.81425 0.72435 0.71547 0.87443 0.92865 0.92155 0.15060 0.22864 0.22337 1.17421 0.81426 0.72412 0.70172 0.93501 0.92587 0.86614 0.23015 0.22589 0.12817 1.17438 0.81360 0.76982 0.36779 0.89802 0.86038 0.79742 -0.04369 0.08454 0.17827 1.17430 0.81372 0.75370 0.45003 0.90043 0.94265 0.78681 -0.14167 -0.16431 0.21147 1.17448 0.81367 0.78259 0.40157 0.92002 0.87327 0.73339 0.16473 0.12716 0.14904 1.17429 0.81373 0.75138 0.47135 0.93124 0.91040 0.79188 -0.10645 -0.17979 0.21943 1.17453 0.81361 0.78833 0.41122 0.91161 0.89345 0.70052 0.19993 0.11940 0.15574 1.17434 0.81398 0.75243 0.54708 0.93885 0.94089 0.75147 0.08124 0.15486 0.22807 1.17437 0.81395 0.75559 0.55428 0.93287 0.95066 0.73624 0.10105 0.13903 0.21581 1.17440 0.81409 0.75744 0.52468 0.92471 0.94767 0.74314 -0.01423 0.12382 0.23241 1.17438 0.81411 0.75623 0.52492 0.94777 0.91899 0.75423 0.14525 -0.04171 0.23683 0.50968 0.25302 0.50513 0.22805 0.51569 0.25355 0.51524 0.25805 0.51462 0.26548 0.51483 0.26578 0.51206 0.25885 0.51512 0.27049 0.51320 0.26046 0.51365 0.24448 0.51279 0.20691 0.51192 0.20846 0.51756 0.24284 0.51735 0.24176 2.3823 -5.9441 -0.3287 6.4121 -85.8886 -118.2306 -105.5631 4.9736 -4.6960 -0.8703 17.3389 -15.0031 -2.3357 4.9736 -4.6960 -0.8703 -51.8254 -72.3519 -5.6229 -6.8244 -27.1012 7.2437 -0.8967 7.2240 -1.3649 -3.9187 -3747.0011 -1730.7625 -322.0907 55.4039 -43.3297 68.1021 -18.3124 -15.4144 3.6121 -909.1274 -755.7394 -332.7543 11.9405 -30.5315 -8.6512 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829332 0.000000 5.551159 2.813405 0.000000 2.529933 4.357053 6.251689 0.000000 2.941154 2.867246 5.000634 1.553998 0.000000 1.492539 5.073678 6.442025 1.544198 2.496166 0.000000 2.437496 2.395667 3.739773 2.549871 1.517482 2.825170 0.000000 3.858382 5.314618 7.532702 1.547361 2.543628 2.504262 3.884466 0.000000 3.036057 4.829654 6.523451 1.550297 2.553921 2.538895 3.182491 2.538152 0.000000 1.388282 3.636931 4.167926 2.876856 2.537531 2.453464 1.386944 4.337306 3.353456 0.000000 2.391939 4.217361 3.692858 4.329100 3.921226 3.764169 2.527239 5.806081 4.588874 1.476118 0.000000 3.766665 1.272060 2.444108 3.880482 2.558839 4.286438 1.464882 5.097268 4.341652 2.471351 2.945662 0.000000 3.708813 3.764277 2.415366 5.242571 4.465359 4.949069 2.948203 6.702796 5.472366 2.504461 1.427228 2.609065 0.000000 4.289373 2.445629 1.262092 5.118113 3.981262 5.211589 2.594679 6.463337 5.426485 2.906402 2.536616 1.554100 1.493866 0.000000 2.760510 5.633116 4.869159 5.132910 5.056637 4.243703 3.806651 6.569000 5.284440 2.521672 1.416206 4.361380 2.455652 3.828596 0.000000 4.851749 4.952143 2.869349 6.606070 5.879954 6.200909 4.362956 8.082770 6.746306 3.803301 2.460259 3.910289 1.414958 2.513927 2.829044 0.000000 4.173035 6.478833 5.100018 6.516915 6.336060 5.654519 4.978220 7.970130 6.591511 3.812172 2.451565 5.236833 2.827391 4.321194 1.412560 2.443389 0.000000 5.042049 6.199277 4.279100 7.154386 6.686886 6.500331 5.206732 8.642458 7.232510 4.316543 2.840619 5.060766 2.452023 3.813688 2.454457 1.410611 1.415565 0.000000 3.502426 3.082416 5.325951 2.196365 1.109538 2.872024 2.159461 2.649173 3.499663 3.152571 4.484497 2.970534 4.964953 4.394622 5.611663 6.359341 6.872090 7.195165 0.000000 3.881815 2.566477 5.037124 2.203301 1.105385 3.465587 2.144423 2.920019 2.713956 3.343715 4.602590 2.680804 4.925198 4.189817 5.818676 6.316626 7.029378 7.246038 1.761600 0.000000 2.102659 5.211223 6.608974 2.197745 2.752613 1.107749 3.122245 2.731197 3.510530 2.866355 4.111319 4.487908 5.219219 5.421599 4.607040 6.456696 5.973993 6.780925 2.687347 3.812215 0.000000 2.056089 6.116083 7.405613 2.212295 3.484783 1.102282 3.846768 2.819795 2.773704 3.299143 4.445292 5.309796 5.742581 6.157243 4.636146 6.904588 6.018031 7.026110 3.886861 4.352236 1.806509 0.000000 4.201160 6.332909 8.433039 2.206697 3.518748 2.797205 4.727998 1.106178 2.771679 4.947193 6.367273 6.025850 7.398301 7.313939 6.943999 8.734943 8.352783 9.159143 3.709962 3.904210 3.132189 2.662881 0.000000 4.133780 5.461557 7.687135 2.209297 2.811282 2.739196 4.116386 1.106558 3.515045 4.588981 6.041036 5.280386 6.911254 6.643957 6.810026 8.286130 8.200453 8.858287 2.467101 3.341185 2.498000 3.157597 1.792751 0.000000 4.696005 5.226464 7.682736 2.187917 2.778540 3.474094 4.250662 1.105193 2.805321 4.955904 6.417328 5.253786 7.157346 6.718372 7.308815 8.559487 8.683068 9.241458 2.895524 2.722797 3.737913 3.842718 1.785688 1.785344 0.000000 3.407094 5.925838 7.517870 2.203259 3.522694 2.792192 4.145434 2.794090 1.106094 4.066985 5.228850 5.381884 6.260133 6.384698 5.682161 7.466143 6.986912 7.785471 4.359349 3.763695 3.803670 2.571710 2.569938 3.805360 3.179339 0.000000 4.044883 4.769660 6.721474 2.192268 2.819332 3.501501 3.643550 2.779442 1.104924 4.130947 5.346067 4.553485 6.032327 5.750067 6.175605 7.319334 7.433108 7.939916 3.734297 2.531704 4.359512 3.795189 3.096878 3.811991 2.591626 1.788470 0.000000 2.729145 4.578989 5.853257 2.212981 2.804601 2.819258 2.875257 3.514494 1.104264 2.831141 3.832645 3.914734 4.671082 4.756985 4.501801 5.863314 5.725578 6.316494 3.870372 2.987548 3.846457 3.125041 3.802460 4.386077 3.816620 1.787206 1.785069 0.000000 2.389662 6.221427 5.824284 4.884984 5.126334 3.784945 4.116763 6.225239 5.034557 2.732061 2.168887 4.967304 3.442090 4.702733 1.092822 3.921828 2.183931 3.448539 5.674785 5.975174 4.185657 3.950049 6.445711 6.474937 7.064607 5.239090 6.031495 4.364574 0.000000 5.816980 5.070080 2.524642 7.369715 6.482397 7.100408 4.984222 8.821008 7.505220 4.661660 3.439955 4.229705 2.158355 2.687786 3.923702 1.095019 3.447269 2.192001 6.915854 6.794121 7.323971 7.866284 9.543163 9.008797 9.207913 8.297271 7.968822 6.626399 5.016386 0.000000 4.808151 7.552433 6.174577 7.249667 7.229041 6.257369 5.941835 8.660571 7.277322 4.692786 3.441279 6.301101 3.922667 5.416468 2.173799 3.436129 1.095277 2.179604 7.762525 7.965056 6.576120 6.461632 8.936965 8.892356 9.435901 7.538260 8.175478 6.427506 2.513579 4.357148 0.000000 6.108657 7.121978 4.944369 8.246043 7.767851 7.574895 6.278116 9.736221 8.286085 5.411409 3.935488 6.038627 3.444167 4.690083 3.445787 2.177459 2.181698 1.094872 8.263932 8.300583 7.841536 8.066564 10.241912 9.947635 10.332525 8.816764 8.979686 7.342996 4.353907 2.533825 2.512107 0.000000 0.7220959 0.3216798 0.2355970 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= 202 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8490 LenP2D= 28300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.269582943540 -804.370731568156 -0.101148624616 -804.445403021263 -0.074671453106 -802.832681347171 1.612721674092 -804.402736069332 -1.570054722161 -804.530538325017 -0.127802255685 -804.579099131970 -0.048560806953 -804.610496231662 -0.031397099691 -804.611343642260 -0.000847410598 -804.611703339149 -0.000359696889 -804.611719901031 -0.000016561882 -804.611725882973 -0.000005981942 -804.611851024513 -0.000125141540 -804.611851035421 -0.000000010908 -804.611851211331 -0.000000175910 -804.611851353070 -0.000000141739 -804.611851403240 -0.000000050170 -804.611851404495 -0.000000001255 -804.611851404674 -0.000000000179 -804.611851404701 -0.000000000026 -804.611851404702 -0.000000000002 -804.611851405 21 8.016583237408e+02 -4.465719253088e+03 1.564717061163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37256520e-01 -2.33857792e+00 -1.29310547e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001732812 -0.009405972 0.002137579 0.034047644 0.077596647 0.029438207 -0.046709349 0.065659314 -0.022807224 0.003701409 -0.000612816 -0.006217020 0.010031307 0.004710699 0.002344351 0.005039966 -0.005862023 0.000571906 0.008342714 0.020311323 0.000841403 0.002705514 0.000259226 0.000544899 -0.004807184 0.000366539 0.004477030 -0.024068682 -0.010926928 -0.000495747 0.011092411 0.007398794 0.001812202 -0.037699405 -0.075423445 -0.028356229 0.000653265 0.006256698 -0.000990241 0.043709526 -0.061021653 0.022529990 0.005637156 -0.011133445 -0.000703192 -0.009567889 0.006377327 -0.000776516 -0.000751081 -0.011154044 0.000495826 -0.012899284 0.002280598 0.001258764 0.001424617 -0.001064445 -0.000299392 -0.001887075 -0.003084495 -0.002158946 0.004673083 0.001207627 -0.002464856 0.007524755 0.002438668 -0.002600590 0.002974906 -0.006619099 0.001368128 -0.001120258 0.001313835 -0.007277126 0.001024061 0.004349844 0.003394757 0.003910666 -0.006586233 -0.000225094 0.002846112 0.005138120 0.001506506 -0.004590250 -0.000908052 0.002313317 0.000540870 0.000324922 -0.000318350 0.000583720 0.001473044 -0.000264393 -0.001267115 -0.002899495 0.000295799 -0.003363319 -0.000761081 0.000624252 0.077596647 0.018230248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.628901320293 -804.629609022259 -0.000707701966 -804.629404901720 0.000204120539 -804.629633545924 -0.000228644204 -804.629639158026 -0.000005612102 -804.629643681797 -0.000004523771 -804.629860908667 -0.000217226871 -804.629861208784 -0.000000300117 -804.629860970960 0.000000237824 -804.629861314583 -0.000000343623 -804.629861328208 -0.000000013625 -804.629861330275 -0.000000002067 -804.629861330689 -0.000000000414 -804.629861330792 -0.000000000103 -804.629861330785 0.000000000007 -804.629861331 15 8.006984594295e+02 -4.435623008619e+03 1.550289587132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823525 -18.768978 -18.753842 -9.998248 -9.997002 -9.985550 -9.971835 -9.947914 -9.938288 -9.936852 -9.932927 -9.929446 -9.928802 -9.928319 -9.926871 -9.911728 -9.903196 -9.895986 -1.001381 -0.966853 -0.937032 -0.811887 -0.774656 -0.758455 -0.710442 -0.701641 -0.662010 -0.637859 -0.633856 -0.613804 -0.573016 -0.561596 -0.546796 -0.506203 -0.484969 -0.473773 -0.464694 -0.440113 -0.430011 -0.422856 -0.410935 -0.409761 -0.402778 -0.392300 -0.384524 -0.373372 -0.367170 -0.362263 -0.357958 -0.353814 -0.345185 -0.340806 -0.335951 -0.329825 -0.323934 -0.309826 -0.303884 -0.301558 -0.285467 -0.257092 -0.249016 -0.228432 -0.211661 -0.195205 -0.142707 -0.079294 -0.048533 -0.012083 0.025522 0.037216 0.059068 0.093537 0.095250 0.100421 0.108897 0.114265 0.117103 0.120190 0.124456 0.130991 0.137180 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57.395036 57.393096 57.391664 57.382610 105.843943 105.843044 105.839301 8.006984594295D+02 PT2546.200S 2017-10-30T22:05:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.237655 -0.123457 -0.107777 0.299321 -0.557215 -0.383061 0.167525 -0.755522 -0.725538 0.099477 0.272879 -0.139925 0.222520 -0.168339 -0.383205 -0.373852 -0.228119 -0.231017 0.237303 0.266821 0.230755 0.226702 0.219897 0.219395 0.229083 0.214390 0.226337 0.241873 0.280302 0.279627 0.239593 0.240880 0.00000 -9.98555 -9.97184 -9.94791 -9.93829 -9.93685 -9.93293 -9.92945 -9.92880 -9.92832 -9.92687 -9.91173 -9.90320 -9.89599 -1.00138 -0.96685 -0.93703 -0.81189 -0.77466 -0.75846 -0.71044 -0.70164 -0.66201 -0.63786 -0.63386 -0.61380 -0.57302 -0.56160 -0.54680 -0.50620 -0.48497 -0.47377 -0.46469 -0.44011 -0.43001 -0.42286 -0.41094 -0.40976 -0.40278 -0.39230 -0.38452 -0.37337 -0.36717 -0.36226 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197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82352 -18.76898 -18.75384 -9.99825 -9.99700 -9.98555 -9.97184 -9.94791 -9.93829 -9.93685 -9.93293 -9.92945 -9.92880 -9.92832 -9.92687 -9.91173 -9.90320 -9.89599 -1.00138 -0.96685 -0.93703 -0.81189 -0.77466 -0.75846 -0.71044 -0.70164 -0.66201 -0.63786 -0.63386 -0.61380 -0.57302 -0.56160 -0.54680 -0.50620 -0.48497 -0.47377 -0.46469 -0.44011 -0.43001 -0.42286 -0.41094 -0.40976 -0.40278 -0.39230 -0.38452 -0.37337 -0.36717 -0.36226 -0.35796 -0.35381 -0.34519 -0.34081 -0.33595 -0.32983 -0.32393 -0.30983 -0.30388 -0.30156 -0.28547 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0.00878 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.13234 0.85932 0.94549 0.90950 1.02524 1.13826 1.26200 0.21833 0.31376 0.44288 1.13257 0.85910 0.98106 0.86601 1.30365 1.10016 0.94708 0.39596 0.23443 0.34302 1.13258 0.85908 0.98327 0.86513 1.25035 1.17469 0.92506 0.34401 0.27443 0.33070 1.17436 0.81407 0.72386 0.48103 0.86211 0.85140 0.86013 -0.00370 0.00089 -0.03410 1.17424 0.81412 0.71909 0.67471 0.85172 0.89897 0.93264 0.09039 0.13011 0.24800 1.17447 0.81401 0.74766 0.64881 0.67453 0.95684 0.93906 0.06411 0.17182 0.17289 1.17428 0.81389 0.74189 0.40904 0.90408 0.89717 0.81881 -0.04929 -0.19090 0.27485 1.17425 0.81426 0.72303 0.72335 0.86633 0.92422 0.91599 0.14631 0.22696 0.21836 1.17425 0.81428 0.72303 0.70879 0.93056 0.92010 0.85690 0.23095 0.22061 0.12704 1.17444 0.81360 0.76823 0.41152 0.89160 0.84759 0.78669 -0.05583 0.11487 0.18318 1.17432 0.81374 0.75218 0.47461 0.89641 0.93622 0.78211 -0.20051 -0.16808 0.21330 1.17455 0.81369 0.77942 0.43934 0.90758 0.87377 0.70899 0.19558 0.09680 0.18183 1.17432 0.81375 0.74978 0.49458 0.92429 0.90216 0.79003 -0.13217 -0.24138 0.22492 1.17461 0.81361 0.78681 0.43189 0.90647 0.88827 0.67468 0.26725 0.09775 0.17998 1.17437 0.81398 0.75308 0.55916 0.93388 0.93578 0.74576 0.08642 0.15408 0.23104 1.17440 0.81396 0.75644 0.57127 0.92727 0.95321 0.72466 0.10135 0.14442 0.21107 1.17443 0.81410 0.75794 0.53733 0.91818 0.94332 0.73497 -0.01124 0.12026 0.23452 1.17441 0.81413 0.75573 0.54019 0.94433 0.91264 0.74735 0.14278 -0.03623 0.23828 0.50895 0.25347 0.50725 0.22854 0.51327 0.26095 0.51495 0.25638 0.51017 0.27414 0.51028 0.27603 0.50885 0.26351 0.51068 0.28082 0.50990 0.26956 0.51078 0.24795 0.51210 0.20422 0.50958 0.19937 0.51508 0.24702 0.51472 0.24404 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247117 -0.163039 -0.139300 0.269959 -0.533987 -0.364190 0.206178 -0.733061 -0.706500 0.064100 0.325705 -0.171559 0.299705 -0.221313 -0.387557 -0.378046 -0.223813 -0.233606 0.237582 0.264207 0.225779 0.228666 0.215695 0.213688 0.227649 0.208496 0.220537 0.241268 0.283674 0.291050 0.237904 0.241248 0.00000 8.75791596e-01 -2.66144952e+00 -2.06565189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2260 -6.7647 -0.5250 7.1409 -84.8503 -121.4364 -104.7023 5.6046 -1.8867 0.1525 18.8127 -17.7734 -1.0393 5.6046 -1.8867 0.1525 -50.0673 -87.9914 -7.5066 -6.7267 -34.5610 0.1623 -1.0601 10.8098 -3.0812 4.0027 -3825.2412 -1844.9329 -302.4294 68.1776 -7.4616 73.0209 -14.2634 5.6577 -7.2860 -941.8111 -769.3858 -328.4293 -1.0761 10.7461 -13.9619 0 -804.6298613 5.639E-9 5.889E-5 13.9867784,-13.2140983,-0.7726801,4.1669122,-1.4027398,0.1134099 C01 [X(C15H14O3)] 0.8757916 -2.6614495 -0.2065652 @ 0.000004007 -0.000075686 0.000042085 -0.000127098 -0.000200686 -0.000047388 0.000133378 -0.000077942 0.000043806 0.000026398 0.000006674 -0.000074897 0.000034404 0.000036964 0.000012404 0.000025154 0.000000454 -0.000030954 -0.000088181 -0.000007229 -0.000012846 -0.000004195 0.000001621 0.000009566 -0.000032681 0.000005147 0.000053812 -0.000058701 0.000002502 0.000007259 0.000022526 0.000089182 0.000011216 0.000225388 0.000184484 0.000047443 0.000132047 -0.000052768 0.000036586 -0.000261290 0.000081165 -0.000127189 -0.000022783 -0.000036047 -0.000004934 -0.000015003 0.000032525 0.000007151 0.000005225 -0.000008641 0.000003454 -0.000021946 0.000006003 0.000000202 -0.000004406 0.000021411 0.000010325 0.000010627 -0.000022157 0.000005019 0.000000254 0.000002173 -0.000004587 -0.000007618 0.000005196 0.000001585 0.000001551 -0.000005793 0.000001428 -0.000013773 -0.000006741 -0.000004250 0.000000895 0.000002681 -0.000002388 0.000007288 -0.000009047 0.000004062 0.000014098 0.000008168 -0.000006225 0.000008210 0.000001333 -0.000005481 0.000001682 0.000009468 0.000007715 0.000002984 0.000000413 -0.000002120 0.000001883 -0.000000678 0.000012652 -0.000000324 0.000005854 0.000005488 228.1586999999999 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000196964 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28697.inp" -scrdir="/scratch/" chk=000196964-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 000196964 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000282 0.000062 0.011318 0.002895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.889606e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.0050558913 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829333 0.000000 5.551160 2.813405 0.000000 2.529933 4.357053 6.251689 0.000000 2.941154 2.867247 5.000634 1.553998 0.000000 1.492539 5.073679 6.442026 1.544198 2.496166 0.000000 2.437496 2.395667 3.739774 2.549871 1.517482 2.825170 0.000000 3.858382 5.314618 7.532702 1.547360 2.543628 2.504262 3.884465 0.000000 3.036057 4.829654 6.523451 1.550297 2.553921 2.538895 3.182491 2.538152 0.000000 1.388283 3.636932 4.167926 2.876857 2.537531 2.453465 1.386944 4.337306 3.353456 0.000000 2.391939 4.217361 3.692858 4.329101 3.921226 3.764170 2.527240 5.806081 4.588874 1.476118 0.000000 3.766666 1.272060 2.444108 3.880482 2.558839 4.286438 1.464883 5.097268 4.341652 2.471351 2.945662 0.000000 3.708815 3.764276 2.415366 5.242572 4.465359 4.949070 2.948203 6.702796 5.472366 2.504461 1.427228 2.609065 0.000000 4.289373 2.445629 1.262093 5.118113 3.981262 5.211589 2.594679 6.463337 5.426485 2.906402 2.536616 1.554100 1.493865 0.000000 2.760510 5.633116 4.869160 5.132910 5.056636 4.243703 3.806651 6.569000 5.284440 2.521672 1.416205 4.361380 2.455653 3.828596 0.000000 4.851749 4.952142 2.869349 6.606070 5.879954 6.200910 4.362956 8.082769 6.746306 3.803301 2.460258 3.910289 1.414957 2.513927 2.829044 0.000000 4.173036 6.478833 5.100018 6.516916 6.336060 5.654520 4.978220 7.970130 6.591511 3.812172 2.451565 5.236832 2.827391 4.321193 1.412561 2.443389 0.000000 5.042050 6.199277 4.279099 7.154386 6.686886 6.500331 5.206732 8.642458 7.232510 4.316543 2.840619 5.060765 2.452023 3.813688 2.454458 1.410611 1.415565 0.000000 3.502427 3.082416 5.325951 2.196366 1.109538 2.872025 2.159461 2.649173 3.499663 3.152571 4.484498 2.970534 4.964953 4.394622 5.611663 6.359341 6.872091 7.195165 0.000000 3.881815 2.566477 5.037124 2.203301 1.105386 3.465588 2.144423 2.920019 2.713955 3.343716 4.602590 2.680805 4.925198 4.189818 5.818677 6.316626 7.029379 7.246039 1.761601 0.000000 2.102659 5.211223 6.608974 2.197745 2.752612 1.107749 3.122244 2.731197 3.510530 2.866355 4.111319 4.487908 5.219219 5.421600 4.607039 6.456696 5.973994 6.780926 2.687347 3.812215 0.000000 2.056088 6.116084 7.405613 2.212296 3.484783 1.102282 3.846768 2.819795 2.773704 3.299143 4.445293 5.309797 5.742582 6.157243 4.636145 6.904588 6.018031 7.026110 3.886861 4.352237 1.806509 0.000000 4.201160 6.332910 8.433039 2.206697 3.518748 2.797205 4.727997 1.106179 2.771679 4.947193 6.367273 6.025850 7.398302 7.313939 6.943999 8.734943 8.352783 9.159144 3.709962 3.904210 3.132189 2.662882 0.000000 4.133780 5.461557 7.687135 2.209296 2.811281 2.739195 4.116385 1.106557 3.515044 4.588981 6.041036 5.280386 6.911254 6.643957 6.810026 8.286129 8.200453 8.858287 2.467100 3.341184 2.498000 3.157598 1.792751 0.000000 4.696005 5.226465 7.682737 2.187917 2.778540 3.474094 4.250662 1.105193 2.805321 4.955904 6.417328 5.253787 7.157347 6.718372 7.308815 8.559487 8.683068 9.241459 2.895525 2.722797 3.737914 3.842719 1.785687 1.785344 0.000000 3.407094 5.925837 7.517870 2.203258 3.522694 2.792192 4.145433 2.794090 1.106094 4.066985 5.228851 5.381884 6.260134 6.384698 5.682161 7.466143 6.986913 7.785471 4.359349 3.763695 3.803670 2.571710 2.569938 3.805360 3.179338 0.000000 4.044884 4.769661 6.721474 2.192268 2.819333 3.501502 3.643550 2.779442 1.104924 4.130948 5.346068 4.553486 6.032327 5.750068 6.175606 7.319334 7.433109 7.939917 3.734297 2.531704 4.359513 3.795190 3.096878 3.811991 2.591626 1.788470 0.000000 2.729145 4.578989 5.853257 2.212981 2.804602 2.819259 2.875257 3.514494 1.104264 2.831142 3.832646 3.914735 4.671083 4.756985 4.501802 5.863315 5.725579 6.316494 3.870373 2.987548 3.846457 3.125041 3.802460 4.386077 3.816620 1.787205 1.785069 0.000000 2.389662 6.221427 5.824285 4.884984 5.126333 3.784945 4.116763 6.225239 5.034557 2.732060 2.168887 4.967304 3.442091 4.702733 1.092822 3.921829 2.183932 3.448540 5.674785 5.975174 4.185657 3.950048 6.445711 6.474936 7.064607 5.239090 6.031495 4.364574 0.000000 5.816981 5.070080 2.524642 7.369715 6.482397 7.100409 4.984223 8.821008 7.505220 4.661660 3.439955 4.229705 2.158355 2.687786 3.923703 1.095019 3.447268 2.192000 6.915854 6.794122 7.323972 7.866284 9.543164 9.008797 9.207913 8.297272 7.968823 6.626400 5.016387 0.000000 4.808151 7.552432 6.174576 7.249667 7.229040 6.257369 5.941835 8.660571 7.277322 4.692786 3.441278 6.301100 3.922667 5.416467 2.173799 3.436129 1.095277 2.179604 7.762525 7.965056 6.576119 6.461632 8.936965 8.892356 9.435901 7.538260 8.175478 6.427506 2.513579 4.357148 0.000000 6.108657 7.121978 4.944369 8.246043 7.767850 7.574894 6.278116 9.736220 8.286085 5.411409 3.935487 6.038626 3.444166 4.690082 3.445787 2.177459 2.181697 1.094871 8.263931 8.300583 7.841536 8.066563 10.241912 9.947634 10.332524 8.816764 8.979686 7.342996 4.353907 2.533825 2.512107 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,18,17,16,15,5,6,13,11,7,14,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s10;s2s7;s11;s3s12s13;s11;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7220959 0.3216798 0.2355970 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= 9316 NPrTT= 48006 LenC2= 8490 LenP2D= 28300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.285025578808 -804.300662613621 -0.015637034812 -804.078049331473 0.222613282148 -804.290238080275 -0.212188748802 -804.582279267601 -0.292041187326 -804.607742825671 -0.025463558070 -804.626548690700 -0.018805865030 -804.629100950364 -0.002552259664 -804.629512277428 -0.000411327064 -804.629665043491 -0.000152766063 -804.629673239958 -0.000008196467 -804.629675511729 -0.000002271770 -804.629864193103 -0.000188681374 -804.629863561222 0.000000631881 -804.629864385300 -0.000000824078 -804.629864580752 -0.000000195452 -804.629864650967 -0.000000070214 -804.629864653126 -0.000000002160 -804.629864653426 -0.000000000300 -804.629864653533 -0.000000000106 -804.629864653538 -0.000000000005 -804.629864654 21 8.006984310304e+02 -4.435622818157e+03 1.550289466582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 9.25D+02 1.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 4.39D+02 3.76D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.17D+00 7.75D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 5.31D-04 1.87D-03. 69 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.60D-07 3.59D-05. 11 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 1.51D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 4.77D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.286 13.804 203.679 -7.900 1.551 91.475 393.651 47.156 574.304 -19.927 9.155 146.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2318.800S 2017-10-30T22:16:09.000+01:00 -18.82353 -18.76898 -18.75384 -9.99825 -9.99700 -9.98555 -9.97183 -9.94792 -9.93829 -9.93685 -9.93293 -9.92945 -9.92880 -9.92832 -9.92687 -9.91173 -9.90320 -9.89599 -1.00138 -0.96685 -0.93703 -0.81189 -0.77466 -0.75846 -0.71044 -0.70164 -0.66201 -0.63786 -0.63386 -0.61380 -0.57302 -0.56160 -0.54680 -0.50620 -0.48497 -0.47377 -0.46470 -0.44011 -0.43001 -0.42286 -0.41094 -0.40976 -0.40278 -0.39230 -0.38452 -0.37337 -0.36717 -0.36226 -0.35796 -0.35381 -0.34519 -0.34081 -0.33595 -0.32983 -0.32393 -0.30983 -0.30388 -0.30156 -0.28547 -0.25709 -0.24902 -0.22843 -0.21166 -0.19521 -0.14271 -0.07930 -0.04853 -0.01208 0.02552 0.03722 0.05907 0.09353 0.09525 0.10042 0.10889 0.11426 0.11710 0.12019 0.12445 0.13099 0.13718 0.14191 0.14785 0.15095 0.15502 0.16567 0.17231 0.17743 0.18665 0.18913 0.19117 0.20187 0.21219 0.21926 0.22195 0.22837 0.24361 0.24670 0.25228 0.25843 0.26901 0.27869 0.28569 0.29107 0.29350 0.30163 0.30409 0.31463 0.32634 0.32810 0.33176 0.34127 0.34381 0.35177 0.35358 0.35783 0.36128 0.37677 0.38048 0.38784 0.39217 0.39664 0.40526 0.41671 0.42149 0.42913 0.44463 0.45361 0.47260 0.47848 0.48669 0.49867 0.51035 0.51763 0.52609 0.53476 0.53741 0.55395 0.57085 0.58991 0.59739 0.60719 0.62051 0.63863 0.66702 0.68170 0.69573 0.71903 0.74939 0.78719 0.81388 0.82163 0.82624 0.83763 0.85751 0.86652 0.88435 0.91661 0.92257 0.94332 0.94948 0.96514 0.97715 0.98871 0.99524 1.02448 1.04854 1.05542 1.07005 1.09396 1.11023 1.11790 1.12886 1.13821 1.14596 1.15653 1.16034 1.17148 1.19652 1.22971 1.24485 1.25968 1.26290 1.30675 1.35109 1.43811 1.47518 1.67379 1.68916 1.82008 22.26616 22.45686 22.48569 22.55878 22.56275 22.57795 22.58321 22.63257 22.63823 22.64417 22.66670 22.68232 22.70040 22.75094 22.78014 41.52897 41.53988 41.57349 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247118 -0.163044 -0.139296 0.270012 -0.534027 -0.364202 0.206190 -0.733061 -0.706510 0.064121 0.325650 -0.171546 0.299716 -0.221342 -0.387523 -0.378051 -0.223805 -0.233605 0.237586 0.264213 0.225777 0.228664 0.215690 0.213688 0.227650 0.208493 0.220536 0.241271 0.283669 0.291048 0.237904 0.241252 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 O O O C C C C C C C C C C C C C C C -0.247118 -0.163044 -0.139296 0.270012 -0.032228 0.090239 0.206190 -0.076032 -0.036210 0.064121 0.325650 -0.171546 0.299716 -0.221342 -0.103854 -0.087003 0.014099 0.007646 0.00000 9.10369126e-01 -2.65380018e+00 -1.47397539e-01 2.29286003e+02 1.38043408e+01 2.03678557e+02 -7.90033651e+00 1.55117551e+00 9.14745924e+01 -8.2397 -0.0008 -0.0005 0.0004 5.0360 8.7333 47.4372 60.1436 79.1189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4264 60.1177 79.1155 121.3175 162.7511 174.4770 188.0696 219.0641 226.8117 257.3871 273.0312 291.7966 303.5170 352.1963 373.2581 384.2631 400.0133 409.2600 422.6267 449.1766 449.3957 530.3264 550.6428 564.9050 603.2971 653.5845 662.3555 701.6978 729.7908 761.8578 787.3220 845.4424 859.4218 897.2945 906.8270 925.8486 926.1693 930.8723 945.1676 959.5743 989.0830 1000.8342 1009.2317 1009.9011 1023.2374 1044.4979 1083.5083 1137.8600 1144.6242 1174.4511 1181.6232 1197.0209 1220.8337 1268.8030 1271.1003 1280.7000 1289.2472 1300.1185 1355.5585 1369.4718 1383.2970 1393.5967 1402.7799 1436.4712 1448.8403 1459.2834 1466.3475 1475.2465 1480.3032 1482.7214 1488.2562 1529.4765 1570.9889 1581.2621 1606.8576 1615.0835 2970.4099 2972.8696 2982.3027 2995.8243 3040.7964 3067.2407 3073.7430 3077.2107 3086.2803 3092.0091 3137.7536 3151.5907 3166.1263 3180.6604 6.5763 4.1454 3.9727 4.1915 3.5818 3.8336 1.1267 4.3537 1.2124 3.3926 2.4263 4.2154 3.9657 7.1127 3.4221 4.4293 2.7701 3.8572 2.4884 6.7251 4.4220 5.1320 4.8641 6.9107 6.4688 4.9267 5.3758 6.1432 3.7219 4.4839 1.4466 3.4764 3.4169 1.9656 2.0782 2.3996 1.9472 3.0574 1.4298 4.1610 1.3997 3.8172 1.4000 1.7306 1.6883 1.9021 2.6227 1.9588 1.8673 1.0787 1.7111 1.5527 2.9065 2.3557 1.7708 3.9369 1.9803 1.7634 1.5333 3.1980 1.2166 9.6897 1.2088 2.2290 1.1457 1.0789 1.0524 1.0773 2.3657 1.0972 1.0855 12.3298 8.9532 7.2564 7.9837 8.0339 1.0621 1.0390 1.0368 1.0629 1.0943 1.0996 1.0995 1.0990 1.0993 1.1023 1.0863 1.0911 1.0971 1.0968 0.0087 0.0088 0.0147 0.0363 0.0559 0.0688 0.0235 0.1231 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