Gaussian 09 GINC-KIMIK2073 CBGUSER 000226332 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31168.inp" -scrdir="/scratch/" chk=000226332.chk nprocshared=4 mem=3800MB #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 000226332 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 16 16 16 16 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 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 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 17 18 18 18 11 12 11 15 18 13 35 6 7 8 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 13 14 15 16 32 17 17 33 34 36 37 38 1.3903 1.3966 1.2246 1.3625 1.4261 1.3634 0.9727 1.5452 1.5448 1.5386 1.0992 1.5223 1.0976 1.0964 1.5224 1.0963 1.0974 1.5124 1.0965 1.0961 1.0948 1.0945 1.0935 1.0946 1.0924 1.0951 1.3778 1.3784 1.3948 1.3949 1.0855 1.3949 1.3949 1.0861 1.0866 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 15 13 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 1 1 13 4 4 12 12 12 16 3 3 13 14 14 17 15 15 16 3 3 3 36 36 37 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 35 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 8 8 13 14 14 12 15 15 16 32 32 13 17 17 17 33 33 16 34 34 36 37 38 37 38 38 112.8493 117.0215 108.5122 109.0256 113.4447 106.9871 113.3664 107.0556 106.5398 113.9745 108.7615 110.4393 107.8685 109.1847 106.2972 113.9235 110.4384 108.8035 109.2157 107.8777 106.2682 114.0459 110.9203 110.9904 108.8419 107.3703 104.1431 109.9434 111.0649 111.727 107.9789 107.37 108.6122 110.9201 112.2777 109.8585 108.43 107.8734 107.3168 126.7086 109.2948 123.9941 119.3462 118.1861 122.4677 121.216 120.0149 118.769 118.7587 121.2856 119.9557 120.5449 119.4477 120.0074 120.0011 119.9947 120.0042 119.9962 120.4052 119.5986 110.4916 110.6471 108.2631 110.0766 108.6521 108.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 18 18 15 15 15 35 35 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 1 1 14 14 1 1 13 13 4 4 12 12 12 12 32 32 3 3 13 13 14 14 33 33 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 15 15 18 18 18 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 13 14 13 17 36 37 38 12 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 4 15 4 15 16 32 16 32 3 17 3 17 17 33 17 33 16 34 16 34 15 34 15 34 -0.5543 179.9984 -89.9973 89.9997 89.9989 -90.0941 61.7251 -60.4454 -179.4023 -1.8868 177.9939 -175.3968 -55.0189 61.2682 57.2435 177.6214 -66.0915 -59.9458 60.4321 176.7193 175.3475 -61.3149 54.9612 -57.2485 66.0891 -177.6348 59.9406 -176.7218 -60.4457 62.5614 -174.1284 -58.8608 -62.4983 60.8118 176.0795 -179.9885 -56.6784 58.5893 172.6412 53.1934 -68.2502 51.764 -67.6838 170.8727 -63.3454 177.2068 55.7632 -54.2408 67.25 -173.4116 -178.2403 -56.7494 62.589 66.6635 -171.8457 -52.5072 94.0744 -85.3912 -30.3556 150.1788 -142.5197 38.0147 -0.106 -179.9881 179.8972 0.015 179.9846 0.0513 -0.0185 -179.9518 0.0215 -179.8849 179.9051 -0.0013 0.0083 -179.968 179.9425 -0.0338 -179.9157 0.0225 -0.0082 179.93 0.0047 -179.934 179.981 0.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 11026 NPrTT= 55716 LenC2= 9818 LenP2D= 31465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00207 0.00250 0.00331 0.00425 0.00509 0.00630 0.00663 0.00816 0.01808 0.02034 0.02152 0.02171 0.02182 0.02212 0.02262 0.02310 0.02366 0.02644 0.02837 0.03317 0.03407 0.03545 0.04487 0.04783 0.04812 0.05060 0.05133 0.05299 0.05518 0.05586 0.05670 0.05751 0.05950 0.08708 0.08880 0.09275 0.10084 0.10694 0.12394 0.12511 0.13126 0.13488 0.15697 0.15787 0.15856 0.15972 0.16005 0.16016 0.16045 0.16069 0.16095 0.16181 0.16236 0.17112 0.18986 0.19580 0.20841 0.22132 0.22853 0.23506 0.23987 0.24530 0.24675 0.25026 0.25577 0.25800 0.26571 0.28038 0.29246 0.29835 0.30315 0.30763 0.31657 0.33251 0.33899 0.33962 0.33991 0.34067 0.34124 0.34185 0.34223 0.34267 0.34280 0.34321 0.34369 0.34411 0.34511 0.34654 0.34977 0.35203 0.35278 0.35408 0.35992 0.39434 0.42118 0.43561 0.45065 0.46337 0.46887 0.48375 0.49454 0.51176 0.52267 0.53246 0.56595 0.72121 0.91674 RFO step: Lambda=-2.43019584D-08. 1 2 0.00047322 0.00000023 0.00000013 0.00000002 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 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.68722 2.71461 2.35453 2.64936 2.79439 2.65160 1.88000 2.93608 2.93582 2.96607 2.10178 2.91844 2.09497 2.09487 2.91857 2.09444 2.09447 2.86258 2.08431 2.08405 2.08843 2.09239 2.08652 2.09066 2.09243 2.08862 2.68846 2.66046 2.68530 2.67282 2.05870 2.67583 2.66409 2.06808 2.06726 2.09219 2.08071 2.07974 2.18325 2.07088 1.88837 1.92887 1.96443 1.87923 1.97812 1.87677 1.82888 2.00496 1.87568 1.91101 1.90572 1.90667 1.85366 2.00560 1.91301 1.87548 1.92105 1.89446 1.84692 1.98247 1.91104 1.89912 1.91027 1.86828 1.89022 1.93010 1.94168 1.94601 1.87841 1.87165 1.89321 1.93776 1.95916 1.93749 1.86635 1.87860 1.88080 2.15443 1.91602 2.21269 1.93329 2.21285 2.13696 2.09843 2.10633 2.07817 2.05301 2.10706 2.12295 2.17448 2.03318 2.07322 2.11230 2.08234 2.08852 2.11247 2.05012 2.12059 1.92559 1.94147 1.82492 1.91675 1.91740 1.93608 0.06488 -3.06674 2.82481 -0.33090 0.77552 -2.44024 1.01863 -1.11306 3.07930 0.03671 -3.12944 -3.05815 -0.93377 1.07245 0.99386 3.11824 -1.15873 -1.01300 1.11138 3.11760 2.99848 -1.11095 0.88824 -1.06104 1.11271 3.11190 0.95181 3.12557 -1.15843 1.00821 -3.13372 -1.07080 -1.19674 0.94451 3.00744 3.04532 -1.09662 0.96631 3.00344 0.91700 -1.19896 0.89546 -1.19098 2.97624 -1.12484 3.07190 0.95594 -1.00432 1.08364 -3.09332 3.10934 -1.08589 1.02035 1.09549 -3.09973 -0.99350 1.52802 -1.60318 -0.61365 2.53834 -2.65861 0.49338 -0.05490 3.11085 3.10009 -0.01734 -3.12610 0.03461 -0.00015 -3.12262 -0.03024 -3.09610 3.08708 0.02122 0.01356 -3.13574 3.13584 -0.01346 -3.08033 0.05810 -0.00840 3.13004 -0.00941 3.13547 3.13991 0.00161 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00025 0.00053 0.00055 0.00058 0.00060 0.00051 0.00053 -0.00011 -0.00002 -0.00006 0.00003 0.00005 -0.00011 -0.00001 -0.00016 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00005 0.00014 0.00011 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00005 0.00005 0.00010 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00018 -0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00011 0.00006 -0.00001 -0.00005 -0.00006 0.00000 0.00006 0.00003 0.00002 0.00006 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00014 -0.00005 0.00004 0.00000 0.00011 0.00005 0.00004 -0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00000 0.00004 -0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00009 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00006 -0.00103 -0.00106 -0.00031 -0.00038 -0.00023 -0.00018 -0.00019 0.00012 0.00000 -0.00002 -0.00002 -0.00003 0.00009 0.00009 0.00008 0.00007 0.00007 0.00006 0.00018 0.00016 0.00013 0.00016 0.00015 0.00011 0.00013 0.00012 0.00008 0.00007 -0.00008 -0.00002 0.00011 -0.00003 0.00003 0.00009 -0.00005 0.00001 -0.00067 -0.00061 -0.00061 -0.00060 -0.00054 -0.00054 -0.00067 -0.00061 -0.00062 -0.00011 -0.00012 -0.00007 -0.00007 -0.00008 -0.00003 -0.00004 -0.00005 0.00000 0.00084 0.00094 0.00102 0.00111 0.00089 0.00099 -0.00012 0.00000 -0.00010 0.00003 0.00002 -0.00003 0.00000 -0.00006 0.00003 0.00010 -0.00009 -0.00003 -0.00002 -0.00007 0.00004 -0.00001 0.00007 0.00006 0.00000 -0.00001 0.00002 0.00003 0.00007 0.00008 2.68732 2.71467 2.35453 2.64935 2.79437 2.65161 1.88001 2.93612 2.93580 2.96609 2.10178 2.91845 2.09495 2.09487 2.91857 2.09445 2.09448 2.86255 2.08429 2.08405 2.08843 2.09240 2.08651 2.09067 2.09243 2.08862 2.68843 2.66045 2.68532 2.67282 2.05870 2.67582 2.66409 2.06808 2.06727 2.09220 2.08072 2.07974 2.18307 2.07087 1.88834 1.92887 1.96448 1.87923 1.97801 1.87683 1.82887 2.00491 1.87561 1.91101 1.90578 1.90671 1.85368 2.00566 1.91296 1.87551 1.92104 1.89445 1.84691 1.98232 1.91098 1.89916 1.91027 1.86839 1.89027 1.93014 1.94167 1.94599 1.87834 1.87168 1.89323 1.93776 1.95920 1.93744 1.86632 1.87859 1.88084 2.15440 1.91595 2.21278 1.93334 2.21279 2.13697 2.09845 2.10631 2.07817 2.05301 2.10708 2.12293 2.17447 2.03319 2.07321 2.11230 2.08233 2.08853 2.11248 2.05010 2.12061 1.92561 1.94147 1.82493 1.91670 1.91742 1.93608 0.06484 -3.06668 2.82378 -0.33195 0.77521 -2.44062 1.01840 -1.11324 3.07911 0.03683 -3.12944 -3.05817 -0.93378 1.07242 0.99394 3.11833 -1.15866 -1.01293 1.11145 3.11765 2.99866 -1.11078 0.88837 -1.06088 1.11286 3.11201 0.95195 3.12568 -1.15834 1.00828 -3.13380 -1.07081 -1.19663 0.94448 3.00747 3.04541 -1.09667 0.96632 3.00277 0.91639 -1.19957 0.89486 -1.19152 2.97570 -1.12552 3.07129 0.95532 -1.00444 1.08352 -3.09338 3.10926 -1.08597 1.02032 1.09545 -3.09978 -0.99350 1.52886 -1.60224 -0.61264 2.53945 -2.65772 0.49437 -0.05502 3.11085 3.09999 -0.01732 -3.12608 0.03458 -0.00015 -3.12268 -0.03022 -3.09600 3.08698 0.02120 0.01353 -3.13581 3.13588 -0.01347 -3.08026 0.05816 -0.00839 3.13003 -0.00939 3.13550 3.13998 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.003195 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.697195e-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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 17 18 18 18 11 12 11 15 18 13 35 6 7 8 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 13 14 15 16 32 17 17 33 34 36 37 38 1.422 1.4365 1.246 1.402 1.4787 1.4032 0.9949 1.5537 1.5536 1.5696 1.1122 1.5444 1.1086 1.1086 1.5444 1.1083 1.1083 1.5148 1.103 1.1028 1.1052 1.1072 1.1041 1.1063 1.1073 1.1053 1.4227 1.4079 1.421 1.4144 1.0894 1.416 1.4098 1.0944 1.0939 1.1071 1.1011 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 15 13 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 1 1 13 4 4 12 12 12 16 3 3 13 14 14 17 15 15 16 3 3 3 36 36 37 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 35 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 8 8 13 14 14 12 15 15 16 32 32 13 17 17 17 33 33 16 34 34 36 37 38 37 38 38 125.0912 118.6526 108.1957 110.5161 112.5534 107.6718 113.3379 107.5307 104.7872 114.8759 107.4684 109.4928 109.1895 109.2443 106.2072 114.9125 109.6075 107.4572 110.068 108.5445 105.8208 113.587 109.4944 108.8115 109.4506 107.0444 108.3016 110.5867 111.2499 111.4983 107.6248 107.2376 108.4727 111.0254 112.2514 111.0098 106.9341 107.636 107.7619 123.4397 109.7797 126.7779 110.7694 126.7867 122.4389 120.231 120.6839 119.0704 117.6289 120.7257 121.636 124.5885 116.4924 118.7866 121.026 119.3093 119.6633 121.0359 117.463 121.5009 110.3281 111.2383 104.5603 109.8214 109.8591 110.929 -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|-DE/DX = 0.0|-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 12 12 11 11 18 18 15 15 15 35 35 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 1 1 14 14 1 1 13 13 4 4 12 12 12 12 32 32 3 3 13 13 14 14 33 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 15 15 18 18 18 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 13 14 13 17 36 37 38 12 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 4 15 4 15 16 32 16 32 3 17 3 17 17 33 17 33 16 34 16 34 15 34 15 3.7172 -175.7111 161.8499 -18.959 44.4338 -139.8155 58.363 -63.7737 176.431 2.1034 -179.3035 -175.2191 -53.501 61.4466 56.9438 178.6618 -66.3905 -58.0405 63.6776 178.6252 171.8005 -63.6527 50.8926 -60.7933 63.7535 178.2988 54.5349 179.0817 -66.373 57.7663 -179.5492 -61.3521 -68.5679 54.1166 172.3136 174.4838 -62.8317 55.3653 172.0845 52.5401 -68.6955 51.3062 -68.2382 170.5261 -64.4487 176.0069 54.7713 -57.5436 62.0877 -177.2341 178.152 -62.2167 58.4615 62.7672 -177.6015 -56.9234 87.5489 -91.8554 -35.1597 145.436 -152.3271 28.2686 -3.1457 178.2386 177.6219 -0.9938 -179.1126 1.9833 -0.0087 -178.9129 -1.7328 -177.3933 176.8764 1.2159 0.7767 -179.6648 179.6703 -0.7713 -176.4899 3.3291 -0.481 179.338 -0.5393 179.649 179.9038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338375 0.000000 4.788840 5.271002 0.000000 2.769271 3.600822 2.769228 0.000000 3.272901 3.278927 7.912830 5.709415 0.000000 4.132122 3.290673 8.381183 6.460786 1.545181 0.000000 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3.704376 4.229760 6.728823 6.913713 6.555555 5.966328 7.633008 7.034875 4.515206 2.414426 2.827379 1.414397 2.459857 0.000000 4.220514 5.316534 2.396179 3.732884 7.206971 7.539113 6.735282 6.580266 8.462420 7.019793 5.257033 2.794243 2.441745 2.458352 1.415987 1.409776 0.000000 5.244088 7.342154 1.478727 2.915036 7.771851 8.610935 6.753319 7.402463 9.858610 6.309578 6.656148 4.442182 3.065523 5.207623 2.477968 4.862399 3.650327 0.000000 4.168232 4.285278 8.435794 5.657202 1.112213 2.167989 2.165998 2.142827 2.823264 2.794693 3.479256 5.527267 6.143043 6.456575 7.531378 7.769551 8.232652 8.559752 0.000000 4.860668 4.422796 8.587743 6.249840 2.162664 1.108610 2.704549 3.532272 2.177066 4.121385 4.100429 5.854017 6.496136 6.527366 7.689572 7.692364 8.206017 9.047325 2.488807 0.000000 3.631535 2.866211 7.432453 5.362757 2.189151 1.108557 2.801277 2.891135 2.177736 4.286035 2.804363 4.424045 5.268432 4.889132 6.382320 6.050017 6.701506 8.077490 3.089105 1.773118 0.000000 2.671644 3.796449 5.680762 3.204609 2.190343 2.821356 1.108328 2.885287 4.287722 2.188244 2.921245 3.497016 3.684764 4.602268 4.922749 5.613585 5.748006 5.995255 3.088536 3.082401 2.614426 0.000000 4.252995 5.009865 7.250626 4.706868 2.162205 2.683696 1.108348 3.539821 4.128807 2.168540 4.170922 5.239686 5.398764 6.318459 6.623572 7.364856 7.497997 7.419460 2.505407 2.361881 3.019194 1.768228 0.000000 2.486346 3.270134 6.996678 4.273139 2.198994 3.541564 2.809903 1.102971 4.124901 2.784043 2.150331 3.905912 4.595008 4.881132 5.995615 6.202411 6.665225 7.028150 2.480242 4.345061 3.877218 3.185305 3.823494 0.000000 3.283353 2.632765 8.123381 5.618621 2.190010 2.840492 3.539906 1.102832 2.769198 4.119265 2.119017 4.590337 5.629819 5.166871 6.959453 6.578570 7.346041 8.399009 2.418702 3.825605 3.279730 3.898265 4.337064 1.787938 0.000000 5.730888 4.223286 9.923990 7.788303 3.554745 2.192424 4.737127 4.162152 1.105151 6.093662 4.507243 6.644140 7.670424 6.879691 8.798181 8.101705 8.970086 10.562004 3.789357 2.467813 2.552269 4.962729 4.728880 5.196943 3.835104 0.000000 5.507999 4.377673 10.057042 7.574101 2.835225 2.202409 4.254532 3.384402 1.107245 5.300948 4.284707 6.699486 7.673220 7.175588 8.958222 8.520537 9.314777 10.463857 2.596800 2.587748 3.107443 4.819757 4.363942 4.220367 2.870498 1.785599 0.000000 4.555582 2.862056 9.124267 6.931512 2.960311 2.203185 4.382703 2.882206 1.104137 5.535127 3.178867 5.552250 6.720989 5.759006 7.900923 7.087942 8.039978 9.697001 3.306937 3.102474 2.503341 4.573080 4.783533 3.919403 2.320764 1.778672 1.794393 0.000000 4.446329 5.742527 7.559000 4.667871 2.868473 4.249703 2.198942 3.521810 5.326796 1.106331 4.586172 5.657263 5.679702 6.939807 7.017797 8.048816 8.082952 7.278850 2.599557 4.309956 4.817573 3.112772 2.537581 3.055071 4.271186 6.237205 5.188393 5.738538 0.000000 2.976110 4.751147 6.046655 3.116168 2.922047 4.377171 2.215057 2.890336 5.493595 1.107266 3.513045 4.098068 4.071445 5.433304 5.427235 6.489457 6.487287 5.784648 3.194207 4.780544 4.612781 2.575638 3.109854 2.215134 3.855411 6.460814 5.618239 5.606272 1.778658 0.000000 4.136030 5.875323 6.145390 3.442832 3.562121 4.743614 2.197928 4.186112 6.108340 1.105250 4.729576 4.996416 4.635747 6.357848 5.821707 7.241066 7.017387 5.845489 3.797732 4.756589 4.944048 2.532138 2.498821 3.803888 5.180574 6.913451 6.257261 6.485869 1.785068 1.787258 0.000000 2.833027 2.323365 5.355736 4.624858 5.348179 5.416890 5.653867 4.394793 5.825856 6.338304 2.893807 2.176271 3.465088 1.089417 3.958202 2.191753 3.452276 6.276313 6.333466 6.359876 4.656317 4.918995 6.522630 4.840282 4.758375 6.328063 6.685469 5.122008 7.202779 5.807939 6.859448 0.000000 4.698502 4.794246 4.565970 5.324008 7.529482 7.570659 7.477839 6.727495 8.146046 8.044583 5.230678 3.409205 3.921704 2.171093 3.445872 1.094381 2.170769 5.778583 8.574748 8.373265 6.662285 6.540671 8.263934 7.041675 7.223813 8.525340 9.074444 7.524785 9.040983 7.506761 8.290456 2.521717 0.000000 5.312212 6.347895 2.562489 4.601297 8.271901 8.562279 7.745995 7.673375 9.490355 8.007615 6.342285 3.887996 3.419881 3.456340 2.151856 2.189944 1.093949 3.859630 9.303570 9.193705 7.688493 6.734908 8.462877 7.750272 8.434350 9.951708 10.367132 9.068753 9.081435 7.490496 7.925294 4.368987 2.523055 0.000000 2.072700 4.362426 3.907804 0.994855 3.959518 5.004327 3.085594 3.671790 6.230813 2.752245 3.323966 2.446988 1.957146 3.851955 3.262659 4.626647 4.398728 3.864111 4.706473 5.512434 4.731672 2.537661 3.981563 3.325427 4.735213 7.058918 6.703621 6.165249 3.782143 2.178311 2.789058 4.545653 5.702850 5.359287 0.000000 5.318124 7.406790 2.133045 3.281352 8.048867 8.975563 7.171858 7.478670 10.124245 6.635298 6.726811 4.528549 3.303342 5.217911 2.771413 4.882021 3.769372 1.107141 8.799726 9.512269 8.483219 6.479993 7.947852 7.013228 8.408813 10.888580 10.691975 9.864993 7.551489 5.949412 6.292147 6.243290 5.752096 3.979642 4.125808 0.000000 4.822008 7.047396 2.139762 2.259746 7.032286 7.958429 5.917374 6.785736 9.262542 5.355598 6.223716 4.291912 2.901739 5.303780 2.820031 5.234498 4.180964 1.101065 7.752331 8.330142 7.523916 5.249957 6.546910 6.359511 7.823187 9.999214 9.798387 9.189045 6.294894 4.891073 4.819188 6.329874 6.244473 4.601327 3.133625 1.806884 0.000000 6.301411 8.374647 2.053318 3.892694 8.717993 9.524143 7.609740 8.437934 10.819634 7.143472 7.705558 5.473184 4.085183 6.170624 3.340324 5.683163 4.366130 1.100553 9.496076 9.890091 8.972451 6.846030 8.185994 8.067557 9.452817 11.488919 11.434101 10.701331 8.093496 6.698602 6.561871 7.253216 6.522918 4.340940 4.843802 1.806884 1.813638 0.000000 0.7104653 0.2301026 0.1867006 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= 213 213 214 214 214 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 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= 11026 NPrTT= 55716 LenC2= 9818 LenP2D= 31378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.829145886272 -844.806638341813 0.022507544458 -845.089147776634 -0.282509434821 -844.965348374317 0.123799402318 -845.232793084427 -0.267444710110 -845.262363143329 -0.029570058902 -845.263855075333 -0.001491932005 -845.264052936470 -0.000197861136 -845.264070673604 -0.000017737134 -845.264073498695 -0.000002825091 -845.264258736711 -0.000185238016 -845.264259012494 -0.000000275783 -845.264258955589 0.000000056905 -845.264259071412 -0.000000115823 -845.264259077862 -0.000000006450 -845.264259078674 -0.000000000812 -845.264259078763 -0.000000000088 -845.264259078781 -0.000000000019 -845.264259079 18 8.424341134561e+02 -4.725748032365e+03 1.661990221148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 498073600 MDV= 202406930 LenX= 202406930 LenY= 202358089 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.77873899e-01 -6.50027892e-02 -2.04427006e-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 8 8 8 8 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 1 1 1 1 1 1 0.001000559 -0.001211121 0.015517671 -0.019287010 0.013147581 -0.023395230 -0.025269863 -0.009762668 0.025724963 -0.013472959 0.017143082 0.015470176 0.004076292 -0.007540971 -0.012607660 -0.000521240 0.001659205 0.003403893 0.000142293 0.002513467 0.004412191 -0.005726413 0.004946021 0.010538273 -0.000426391 0.004105156 -0.002769390 -0.001179666 -0.005291299 0.002267432 0.047224252 0.007221205 0.021045913 0.000316211 -0.020633957 -0.013847281 -0.006177619 0.000588618 0.002958982 0.000464460 -0.011501743 -0.014882822 -0.001539735 -0.004100118 -0.012934721 0.000038682 -0.008165362 -0.009742748 -0.003462355 -0.004021781 -0.007523902 -0.003025398 0.015949012 -0.003018625 0.005221658 0.001982297 0.005807142 0.004534715 -0.006286191 -0.001093678 -0.006265200 -0.001845007 -0.003677849 -0.005912392 0.000053438 -0.005540274 0.005834611 0.000126473 -0.004954303 0.000871433 -0.007471891 0.003310190 0.003506042 0.006000216 -0.005015305 0.002508277 0.003944092 -0.005539634 0.005970057 0.002406984 0.005048126 -0.005086216 0.004209734 0.001570560 0.005695718 0.000936669 0.005596578 -0.006138541 0.001971022 0.002836044 -0.000094397 -0.007281752 0.000937861 0.006456928 -0.001273317 0.000060646 -0.000199341 -0.003486346 -0.004585625 -0.006429866 0.001428348 0.000568965 0.015090122 0.001486333 0.010273544 -0.000492499 0.002097537 -0.009999901 0.005998254 0.006878941 0.000016685 -0.004243465 -0.000921910 0.003763113 0.047224252 0.009297131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.289886049767 -845.289922303869 -0.000036254101 -845.289997954028 -0.000075650160 -845.289995901480 0.000002052548 -845.289999109543 -0.000003208062 -845.289999073528 0.000000036015 -845.289999154310 -0.000000080782 -845.289999165841 -0.000000011531 -845.289999166102 -0.000000000260 -845.289999166175 -0.000000000074 -845.289999166186 -0.000000000011 -845.289999166 11 8.411448641274e+02 -4.688575978608e+03 1.644268860521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 498073600 MDV= 202406930 LenX= 202406930 LenY= 202358089 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832732 -18.796693 -18.780197 -18.777720 -10.047411 -9.975366 -9.972999 -9.964190 -9.933796 -9.921575 -9.920952 -9.907480 -9.906363 -9.903954 -9.902490 -9.896640 -9.896329 -9.882413 -1.026929 -0.980527 -0.954698 -0.948767 -0.780749 -0.756411 -0.702433 -0.685157 -0.682194 -0.668710 -0.624517 -0.614672 -0.597308 -0.551039 -0.543984 -0.532541 -0.506685 -0.490729 -0.457678 -0.447787 -0.443460 -0.432018 -0.416613 -0.415419 -0.408377 -0.402652 -0.395556 -0.390151 -0.378419 -0.366170 -0.364766 -0.355402 -0.352426 -0.350251 -0.345445 -0.338518 -0.318988 -0.317390 -0.314997 -0.310898 -0.300867 -0.296455 -0.288266 -0.285684 -0.281868 -0.276718 -0.246476 -0.240345 -0.205437 -0.186935 -0.070601 -0.027749 -0.024963 0.009337 0.055133 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1.142944 1.160150 1.164719 1.183437 1.190264 1.208290 1.229847 1.261211 1.290914 1.321145 1.364318 1.384167 1.437626 1.472710 1.681827 1.712717 1.746192 1.776403 22.258566 22.391010 22.498442 22.525302 22.548513 22.572639 22.592431 22.620717 22.645331 22.650757 22.661495 22.665282 22.672424 22.770866 41.501245 41.531248 41.534702 41.563413 29.115352 29.116682 29.117228 29.116397 15.957535 15.956127 15.954804 15.956442 15.958547 15.955397 15.959654 15.954634 15.955867 15.954726 15.958129 15.957343 15.958165 15.957388 2.495630 2.535770 2.712555 2.712900 1.621184 1.367849 1.699362 1.359618 1.747529 1.611657 1.668658 1.547035 1.561814 1.678477 1.392955 1.460958 1.507866 1.782689 1.494554 1.519905 1.383655 1.488876 1.397274 1.332088 1.552749 1.410716 1.321195 1.038185 1.324910 1.228499 1.315241 1.274413 1.523153 1.456015 1.336998 1.265658 1.800710 1.765857 1.478173 1.834672 1.693700 1.321786 1.195428 1.346051 1.380679 1.778067 2.040806 2.382834 1.665547 1.899112 2.124112 1.680277 1.803210 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2.773991 2.784850 2.681231 2.660175 2.738173 2.687237 2.688599 2.825179 2.815897 2.817514 2.758735 2.948551 2.836128 2.913653 2.898260 3.012005 5.033463 5.335748 5.213288 5.377679 57.408324 57.407550 57.411130 57.391216 57.406833 57.408480 57.409162 57.397330 57.394789 57.390538 57.387853 57.386446 57.379225 57.382781 105.848101 105.841051 105.843617 105.841184 8.411448641274D+02 PT11084.500S 2018-01-12T03:19:36.000+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 33 34 35 36 37 38 O O O O 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 H H H H H H -0.292809 -0.166990 -0.270453 -0.380178 -0.017055 -0.389717 -0.379851 -0.591314 -0.724235 -0.727179 0.170614 0.296819 -0.007550 -0.354659 0.269779 -0.194131 -0.366162 -0.530340 0.203903 0.201234 0.223614 0.205862 0.204263 0.244798 0.247082 0.219964 0.205835 0.242503 0.208258 0.245622 0.218951 0.246162 0.233639 0.254963 0.368697 0.213252 0.233129 0.233677 0.00000 -9.97537 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83273 -18.79669 -18.78020 -18.77772 -10.04741 -9.97537 -9.97300 -9.96419 -9.93380 -9.92157 -9.92095 -9.90748 -9.90636 -9.90395 -9.90249 -9.89664 -9.89633 -9.88241 -1.02693 -0.98053 -0.95470 -0.94877 -0.78075 -0.75641 -0.70243 -0.68516 -0.68219 -0.66871 -0.62452 -0.61467 -0.59731 -0.55104 -0.54398 -0.53254 -0.50668 -0.49073 -0.45768 -0.44779 -0.44346 -0.43202 -0.41661 -0.41542 -0.40838 -0.40265 -0.39556 -0.39015 -0.37842 -0.36617 -0.36477 -0.35540 -0.35243 -0.35025 -0.34545 -0.33852 -0.31899 -0.31739 -0.31500 -0.31090 -0.30087 -0.29645 -0.28827 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0.51073 0.28606 0.51088 0.24485 0.50993 0.26981 0.51467 0.27951 0.50982 0.25850 0.50785 0.19947 0.51494 0.25460 0.51108 0.23516 0.47102 0.12648 0.51273 0.27584 0.50900 0.22539 0.51428 0.25637 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 O O O O 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 H H H H H H -0.355941 -0.207392 -0.289909 -0.458625 -0.015278 -0.381630 -0.383747 -0.563643 -0.715815 -0.724378 0.230887 0.332697 -0.043121 -0.331001 0.248435 -0.201140 -0.352312 -0.519394 0.199140 0.197540 0.218126 0.216846 0.205278 0.239629 0.244058 0.219654 0.203212 0.244270 0.220254 0.205820 0.231681 0.292685 0.230457 0.253765 0.402491 0.211431 0.265608 0.229359 0.00000 7.93642349e-01 4.00703307e-01 1.02959919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0172 1.0185 2.6170 3.4576 -100.3347 -111.8646 -106.5189 -3.2813 3.7970 1.2959 5.9047 -5.6252 -0.2795 -3.2813 3.7970 1.2959 -53.5566 -27.7156 97.5298 -4.5694 -4.0550 54.3486 -53.3973 -17.0421 39.3406 10.8941 -5486.6784 -604.1251 -1641.7430 -302.2580 -44.3312 -294.9270 213.3695 66.8074 199.0692 -1068.9888 -1126.9167 -388.5679 70.6788 -9.3105 -107.4800 0 -845.2899992 5.263E-9 1.299E-5 4.3899937,-4.1821811,-0.2078125,-2.4395503,2.8229516,0.9634935 C01 [X(C14H20O4)] 0.7936423 0.4007033 1.0295992 @ -0.000011317 0.000019172 0.000055706 -0.000014107 -0.000013447 0.000003232 0.000005016 0.000006083 0.000025786 -0.000016505 -0.000010863 -0.000000531 -0.000016930 0.000002825 0.000009160 0.000009702 -0.000016600 -0.000017603 0.000004964 0.000006919 0.000006682 0.000001037 -0.000007869 0.000013575 -0.000002997 -0.000001945 -0.000003357 -0.000006800 0.000006816 0.000000246 0.000057024 0.000012302 -0.000044506 -0.000023423 -0.000026054 -0.000017797 0.000024595 0.000020252 0.000002071 0.000005402 -0.000003316 -0.000003966 -0.000030968 0.000000523 -0.000019301 0.000005933 0.000001105 0.000001119 0.000009155 0.000007324 -0.000000560 -0.000006535 -0.000007626 -0.000044535 0.000001489 -0.000000838 0.000004687 -0.000006926 0.000000758 0.000005762 -0.000003962 -0.000002851 0.000002997 -0.000001788 -0.000003054 -0.000001028 0.000001450 -0.000004703 0.000000482 -0.000002928 -0.000008081 0.000004304 0.000002215 -0.000000038 0.000005147 0.000005959 -0.000001569 0.000007247 0.000003683 -0.000004381 0.000006058 0.000001266 -0.000002780 0.000003745 -0.000002450 -0.000004185 0.000003011 -0.000002799 0.000000963 -0.000002093 -0.000002452 -0.000006240 -0.000001846 0.000008110 0.000009360 0.000002512 0.000003385 0.000005320 -0.000003068 -0.000000410 0.000001901 -0.000002116 -0.000000817 0.000006155 -0.000002996 0.000002147 0.000009080 0.000001754 0.000002693 0.000004664 0.000002270 -0.000001113 0.000004917 -0.000002250 232.1473999999999 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000226332 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32762.inp" -scrdir="/scratch/" chk=000226332-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226332 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 16 16 16 16 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 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 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| 0.000273 0.000067 0.073732 0.027943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.8722370240 220 512 220 68 68 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 0 232.1473999999999 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351014 0.000000 4.852042 6.659995 0.000000 2.642713 4.896279 2.933598 0.000000 3.252822 3.391672 7.518729 4.858627 0.000000 4.020595 3.365816 8.122098 5.772138 1.553708 0.000000 3.219296 4.183475 6.602365 3.912775 1.553571 2.553335 0.000000 2.403058 2.471257 7.158344 4.571323 1.569579 2.597742 2.609437 0.000000 4.905476 3.580260 9.327220 7.024473 2.611095 1.544372 3.961545 3.117477 0.000000 3.569765 5.093110 6.500558 3.624127 2.611571 3.958493 1.544443 3.170937 5.208195 0.000000 1.422017 1.245964 6.181389 4.005226 2.580891 3.089199 3.210216 1.514812 3.659968 3.921992 0.000000 1.436508 2.938446 3.768494 2.450108 4.540736 5.065449 4.312910 3.791454 5.960894 4.673955 2.536602 0.000000 2.353073 4.289511 2.499332 1.403167 5.206109 5.876208 4.556997 4.689556 6.982240 4.624305 3.697850 1.422670 0.000000 2.543185 2.941111 4.266695 3.752242 5.438474 5.670330 5.444192 4.589186 6.331085 5.986850 3.120178 1.407857 2.480882 0.000000 3.682245 5.329931 1.401981 2.454198 6.564273 7.104451 5.869044 6.059799 8.196316 5.947982 4.947315 2.451074 1.420998 2.868866 0.000000 3.785054 4.306765 3.704377 4.229760 6.728823 6.913712 6.555555 5.966329 7.633007 7.034875 4.515206 2.414427 2.827379 1.414397 2.459858 0.000000 4.220514 5.316534 2.396180 3.732884 7.206971 7.539113 6.735282 6.580266 8.462419 7.019793 5.257033 2.794243 2.441744 2.458352 1.415988 1.409776 0.000000 5.244088 7.342154 1.478727 2.915037 7.771852 8.610935 6.753319 7.402464 9.858610 6.309578 6.656148 4.442182 3.065523 5.207623 2.477968 4.862399 3.650327 0.000000 4.168233 4.285278 8.435794 5.657202 1.112213 2.167989 2.165998 2.142827 2.823265 2.794694 3.479256 5.527267 6.143044 6.456576 7.531379 7.769552 8.232652 8.559752 0.000000 4.860669 4.422797 8.587743 6.249841 2.162665 1.108611 2.704549 3.532272 2.177067 4.121385 4.100429 5.854017 6.496136 6.527366 7.689573 7.692364 8.206017 9.047326 2.488808 0.000000 3.631536 2.866211 7.432453 5.362757 2.189151 1.108557 2.801276 2.891135 2.177736 4.286036 2.804363 4.424045 5.268433 4.889132 6.382321 6.050017 6.701506 8.077491 3.089105 1.773118 0.000000 2.671645 3.796449 5.680762 3.204609 2.190343 2.821355 1.108327 2.885287 4.287722 2.188243 2.921245 3.497016 3.684764 4.602269 4.922750 5.613586 5.748006 5.995255 3.088536 3.082401 2.614426 0.000000 4.252995 5.009865 7.250626 4.706868 2.162205 2.683697 1.108347 3.539821 4.128807 2.168540 4.170922 5.239686 5.398764 6.318459 6.623572 7.364856 7.497997 7.419460 2.505408 2.361881 3.019194 1.768227 0.000000 2.486346 3.270134 6.996678 4.273139 2.198994 3.541564 2.809904 1.102971 4.124901 2.784043 2.150332 3.905912 4.595009 4.881132 5.995616 6.202411 6.665225 7.028151 2.480243 4.345062 3.877218 3.185306 3.823495 0.000000 3.283353 2.632765 8.123381 5.618622 2.190011 2.840492 3.539907 1.102832 2.769198 4.119266 2.119017 4.590337 5.629819 5.166871 6.959453 6.578571 7.346040 8.399009 2.418702 3.825605 3.279731 3.898266 4.337065 1.787939 0.000000 5.730888 4.223286 9.923989 7.788303 3.554745 2.192424 4.737126 4.162153 1.105151 6.093663 4.507242 6.644139 7.670424 6.879690 8.798182 8.101705 8.970085 10.562005 3.789358 2.467813 2.552269 4.962729 4.728880 5.196943 3.835104 0.000000 5.507999 4.377673 10.057041 7.574101 2.835225 2.202409 4.254532 3.384402 1.107246 5.300948 4.284707 6.699486 7.673220 7.175588 8.958223 8.520537 9.314777 10.463857 2.596800 2.587748 3.107442 4.819757 4.363943 4.220368 2.870498 1.785599 0.000000 4.555583 2.862056 9.124266 6.931512 2.960311 2.203184 4.382703 2.882207 1.104136 5.535127 3.178866 5.552250 6.720989 5.759006 7.900924 7.087942 8.039978 9.697002 3.306938 3.102474 2.503340 4.573080 4.783533 3.919404 2.320764 1.778672 1.794394 0.000000 4.446330 5.742527 7.558999 4.667871 2.868473 4.249704 2.198943 3.521810 5.326797 1.106331 4.586172 5.657263 5.679702 6.939807 7.017797 8.048816 8.082951 7.278850 2.599557 4.309957 4.817573 3.112772 2.537581 3.055071 4.271187 6.237206 5.188393 5.738538 0.000000 2.976110 4.751147 6.046654 3.116168 2.922047 4.377172 2.215057 2.890336 5.493595 1.107266 3.513046 4.098068 4.071445 5.433304 5.427235 6.489457 6.487287 5.784648 3.194208 4.780545 4.612782 2.575638 3.109854 2.215135 3.855412 6.460814 5.618239 5.606273 1.778657 0.000000 4.136031 5.875323 6.145389 3.442831 3.562121 4.743614 2.197928 4.186112 6.108340 1.105250 4.729576 4.996415 4.635746 6.357848 5.821707 7.241066 7.017387 5.845489 3.797732 4.756589 4.944048 2.532137 2.498821 3.803888 5.180575 6.913451 6.257260 6.485869 1.785068 1.787258 0.000000 2.833027 2.323366 5.355736 4.624859 5.348180 5.416890 5.653868 4.394794 5.825856 6.338305 2.893808 2.176271 3.465089 1.089417 3.958203 2.191753 3.452276 6.276313 6.333467 6.359877 4.656318 4.918996 6.522631 4.840282 4.758375 6.328063 6.685469 5.122008 7.202779 5.807940 6.859449 0.000000 4.698501 4.794246 4.565970 5.324008 7.529482 7.570658 7.477839 6.727496 8.146045 8.044583 5.230678 3.409205 3.921704 2.171093 3.445873 1.094381 2.170770 5.778583 8.574748 8.373266 6.662285 6.540671 8.263934 7.041675 7.223813 8.525339 9.074444 7.524785 9.040983 7.506761 8.290456 2.521717 0.000000 5.312212 6.347895 2.562489 4.601297 8.271900 8.562278 7.745995 7.673375 9.490354 8.007615 6.342285 3.887996 3.419881 3.456340 2.151856 2.189943 1.093949 3.859630 9.303570 9.193705 7.688493 6.734908 8.462877 7.750272 8.434350 9.951707 10.367132 9.068753 9.081435 7.490496 7.925293 4.368987 2.523055 0.000000 2.072700 4.362426 3.907803 0.994855 3.959518 5.004327 3.085595 3.671790 6.230813 2.752246 3.323966 2.446988 1.957146 3.851954 3.262658 4.626647 4.398728 3.864111 4.706474 5.512435 4.731673 2.537661 3.981563 3.325427 4.735214 7.058919 6.703622 6.165250 3.782143 2.178311 2.789058 4.545653 5.702849 5.359286 0.000000 5.318124 7.406790 2.133045 3.281352 8.048867 8.975563 7.171859 7.478670 10.124245 6.635298 6.726811 4.528550 3.303342 5.217911 2.771412 4.882021 3.769372 1.107141 8.799726 9.512270 8.483219 6.479994 7.947853 7.013227 8.408813 10.888580 10.691975 9.864993 7.551489 5.949412 6.292148 6.243290 5.752096 3.979642 4.125807 0.000000 4.822008 7.047396 2.139762 2.259746 7.032286 7.958428 5.917374 6.785736 9.262542 5.355598 6.223716 4.291912 2.901739 5.303780 2.820030 5.234498 4.180964 1.101065 7.752331 8.330142 7.523916 5.249957 6.546910 6.359510 7.823187 9.999213 9.798387 9.189045 6.294894 4.891073 4.819188 6.329874 6.244473 4.601327 3.133625 1.806884 0.000000 6.301411 8.374647 2.053317 3.892694 8.717993 9.524143 7.609741 8.437935 10.819635 7.143472 7.705559 5.473184 4.085183 6.170624 3.340323 5.683163 4.366130 1.100553 9.496077 9.890092 8.972451 6.846031 8.185994 8.067557 9.452817 11.488919 11.434102 10.701331 8.093497 6.698603 6.561871 7.253216 6.522918 4.340940 4.843802 1.806884 1.813639 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:9,10,18,6,7,16,17,14,8,5,15,12,11,13,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1/rA:38OO1OOCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s2s8;s1;s4s12;s12;s3s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7104653 0.2301026 0.1867006 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= 11026 NPrTT= 55716 LenC2= 9818 LenP2D= 31378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.883077703153 -844.808691800225 0.074385902928 -845.087776552191 -0.279084751966 -845.147974946899 -0.060198394708 -845.283266146974 -0.135291200075 -845.288708018248 -0.005441871274 -845.289610670604 -0.000902652356 -845.289784064438 -0.000173393834 -845.289797927534 -0.000013863096 -845.289963258034 -0.000165330499 -845.289962571601 0.000000686433 -845.289963681802 -0.000001110201 -845.289963733724 -0.000000051922 -845.289963813848 -0.000000080124 -845.289963816448 -0.000000002600 -845.289963816590 -0.000000000142 -845.289963816619 -0.000000000029 -845.289963817 17 8.411450104379e+02 -4.688576000522e+03 1.644268789243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 3.28D+02 9.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D+02 2.01D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.95D-01 8.05D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.18D-04 8.46D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D-08 1.16D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.56D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.619 -6.746 182.565 -11.947 -3.417 107.563 344.162 -19.480 354.977 -38.343 -8.166 179.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2638S 2018-01-12T03:30:58.000+01:00 -18.83274 -18.79671 -18.78019 -18.77772 -10.04741 -9.97537 -9.97300 -9.96418 -9.93380 -9.92157 -9.92095 -9.90748 -9.90636 -9.90395 -9.90249 -9.89665 -9.89633 -9.88241 -1.02693 -0.98053 -0.95470 -0.94877 -0.78074 -0.75641 -0.70243 -0.68516 -0.68219 -0.66871 -0.62452 -0.61467 -0.59731 -0.55104 -0.54398 -0.53254 -0.50668 -0.49073 -0.45767 -0.44779 -0.44345 -0.43202 -0.41662 -0.41542 -0.40838 -0.40265 -0.39556 -0.39015 -0.37842 -0.36617 -0.36477 -0.35540 -0.35243 -0.35025 -0.34545 -0.33852 -0.31899 -0.31739 -0.31500 -0.31090 -0.30087 -0.29645 -0.28827 -0.28568 -0.28186 -0.27672 -0.24647 -0.24035 -0.20543 -0.18694 -0.07061 -0.02775 -0.02497 0.00932 0.05513 0.06345 0.08024 0.08717 0.09456 0.10369 0.10667 0.11422 0.11968 0.12373 0.12638 0.13596 0.14304 0.14633 0.14841 0.15173 0.15596 0.15936 0.16207 0.17198 0.17746 0.18435 0.18925 0.19067 0.19722 0.20115 0.20248 0.20612 0.21638 0.21941 0.23427 0.23635 0.23828 0.24665 0.25636 0.26058 0.27098 0.27240 0.27752 0.29070 0.29591 0.30063 0.31056 0.31548 0.32261 0.33477 0.33945 0.35510 0.35684 0.36196 0.36452 0.37052 0.37631 0.38473 0.39031 0.39411 0.40073 0.40897 0.41657 0.42000 0.42813 0.43706 0.44640 0.45353 0.46786 0.48258 0.49081 0.49628 0.50697 0.51327 0.52510 0.53410 0.55626 0.56332 0.58671 0.58780 0.61191 0.61382 0.63691 0.68082 0.70405 0.71220 0.72492 0.75060 0.75806 0.79046 0.80119 0.82613 0.85236 0.86723 0.88534 0.88683 0.89961 0.91043 0.92770 0.93146 0.94890 0.96014 0.99941 1.00466 1.01353 1.02611 1.03780 1.04846 1.06292 1.07133 1.08730 1.09665 1.10901 1.11098 1.12070 1.12951 1.14295 1.16014 1.16471 1.18344 1.19024 1.20826 1.22985 1.26123 1.29091 1.32115 1.36432 1.38417 1.43763 1.47273 1.68178 1.71271 1.74619 1.77637 22.25857 22.39101 22.49844 22.52530 22.54852 22.57264 22.59243 22.62072 22.64533 22.65076 22.66149 22.66528 22.67243 22.77087 41.50124 41.53124 41.53469 41.56342 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 O O O O 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 H H H H H H -0.355827 -0.207366 -0.289943 -0.458566 -0.015117 -0.381762 -0.383529 -0.563862 -0.715630 -0.724568 0.230992 0.332472 -0.043414 -0.330814 0.248790 -0.201133 -0.352436 -0.519480 0.199102 0.197558 0.218094 0.216773 0.205241 0.239689 0.244084 0.219614 0.203149 0.244222 0.220296 0.205855 0.231713 0.292600 0.230457 0.253805 0.402489 0.211439 0.265637 0.229378 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 O C C C C C C C C C C C C C C -0.355827 -0.207366 -0.289943 -0.056077 0.183985 0.033890 0.038485 -0.080089 -0.048645 -0.066704 0.230992 0.332472 -0.043414 -0.038214 0.248790 0.029324 -0.098631 0.186973 0.00000 8.16680304e-01 8.96327062e-01 -6.16719692e-01 2.18619455e+02 -6.74570372e+00 1.82565007e+02 -1.19474531e+01 -3.41704390e+00 1.07563494e+02 -11.1566 -0.0005 -0.0003 0.0004 1.0857 5.3416 17.4238 28.1777 42.5055 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 14.9178 26.0696 42.4601 52.4770 60.9168 80.5716 103.3170 110.5615 139.9171 157.9597 172.6227 193.6612 223.6886 235.1350 240.4355 257.4283 261.1418 286.6437 306.8966 350.3169 365.5583 388.6725 439.6342 447.6795 461.3789 499.6591 505.9168 534.4697 555.0810 580.0483 586.4624 662.8282 711.4159 731.9799 758.5764 762.1468 771.4043 779.4623 814.8202 839.8599 870.9543 888.4281 920.2832 949.4869 956.4988 962.3143 999.4349 1021.4197 1046.2168 1054.0485 1065.6832 1071.9057 1106.5100 1113.6342 1130.5527 1152.6665 1162.7604 1165.1489 1168.3393 1216.9202 1224.5406 1240.0909 1243.5526 1258.0111 1277.1076 1279.3451 1304.8984 1344.8531 1349.4629 1352.3469 1390.9257 1392.5678 1400.1687 1428.3291 1444.2551 1454.1831 1456.7265 1466.1152 1473.7489 1475.7083 1477.1643 1480.8061 1483.8100 1494.5238 1499.9672 1590.1317 1608.9602 1654.5972 2952.3843 2969.6436 2973.3380 2976.1238 2978.7427 2979.1017 3020.2654 3027.1476 3035.7847 3058.4774 3069.4197 3073.6062 3082.5306 3089.6744 3096.1633 3131.7320 3150.1333 3174.6635 3217.8129 3498.5204 5.2927 4.3139 4.2245 3.5476 2.3362 2.7260 3.3733 2.3252 1.8814 2.2531 2.6660 2.0008 3.8930 1.4934 3.3983 2.2551 1.8302 6.2021 4.9097 3.2597 3.3554 3.2596 4.8028 2.2496 2.9876 3.2356 1.1891 3.8774 4.9235 6.0413 5.6065 4.4593 3.1262 4.0484 2.6498 1.3176 2.4578 1.7472 5.2077 1.5049 2.2444 1.3821 4.3258 1.9583 1.2972 1.8357 3.6279 1.9269 1.4840 2.5061 1.9121 3.2876 1.5229 1.2382 2.2441 1.6076 2.0952 1.8244 1.5462 2.1444 1.5811 1.7040 1.6427 1.3328 1.7264 1.1260 1.2740 1.3967 1.3570 1.5655 1.2145 1.2222 5.7682 1.3766 2.1103 1.0847 1.0937 1.0815 1.0615 1.8370 1.0965 1.2506 1.0702 1.0532 1.0604 7.8108 6.5417 10.5892 1.0821 1.0369 1.0586 1.0380 1.0355 1.0605 1.1003 1.0975 1.0613 1.0990 1.0988 1.0993 1.1002 1.0965 1.1027 1.1052 1.0878 1.0959 1.0948 1.0642 0.0007 0.0017 0.0045 0.0058 0.0051 0.0104 0.0212 0.0167 0.0217 0.0331 0.0468 0.0442 0.1148 0.0486 0.1157 0.0881 0.0735 0.3002 0.2724 0.2357 0.2642 0.2901 0.5469 0.2656 0.3747 0.4759 0.1793 0.6526 0.8938 1.1976 1.1361 1.1543 0.9322 1.2780 0.8984 0.4509 0.8617 0.6254 2.0371 0.6254 1.0031 0.6428 2.1585 1.0402 0.6992 1.0016 2.1351 1.1844 0.9571 1.6405 1.2794 2.2256 1.0986 0.9048 1.6900 1.2585 1.6690 1.4592 1.2435 1.8710 1.3969 1.5440 1.4967 1.2428 1.6590 1.0858 1.2781 1.4883 1.4559 1.6869 1.3844 1.3964 6.6627 1.6547 2.5935 1.3514 1.3675 1.3697 1.3583 2.3570 1.4097 1.6157 1.3883 1.3860 1.4057 11.6363 9.9777 17.0803 5.5572 5.3877 5.5140 5.4170 5.4134 5.5455 5.9134 5.9254 5.7628 6.0571 6.0992 6.1188 6.1593 6.1673 6.2280 6.3866 6.3603 6.5075 6.6791 7.6743 0.9219 0.4455 0.1742 1.8961 4.6654 0.5016 0.9637 1.9384 0.1522 0.6788 4.5571 0.3287 6.7396 0.4287 1.8799 1.8594 0.5175 1.6234 2.2522 0.6485 10.5581 0.5697 4.4529 2.3296 0.4654 30.6069 100.8705 4.6277 6.8434 3.4968 2.2567 3.4701 14.9823 14.8044 2.5261 3.4006 15.3441 79.3695 23.9716 11.2677 2.0252 0.2617 25.5149 15.1113 3.3703 9.6333 54.3029 55.1885 50.7850 353.0794 50.4327 1.1732 9.6989 5.1000 193.1229 10.2956 25.3096 83.7232 0.9949 110.8857 36.4421 89.3122 79.9504 32.0393 8.2235 0.0959 11.3308 3.5276 2.7746 3.0683 19.6844 15.0643 0.3639 39.6708 70.9310 20.7984 13.4394 3.6597 4.9343 98.7396 18.9198 8.0785 23.7116 8.9234 9.6049 13.0353 31.7475 192.1905 20.9854 30.2146 9.9960 31.9368 75.6941 60.6301 0.2611 31.3047 18.8607 100.4285 44.6966 36.5507 52.7354 36.5383 9.1760 15.5595 8.3757 9.6066 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