Gaussian 09 GINC-KIMIK2080 CBGUSER 000291716 EM64L-G09RevD.01 10-Apr-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 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31648.inp" -scrdir="/scratch/" chk=000291716.chk nprocshared=4 mem=3GB #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 000291716 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 7 9 11 21 12 22 14 23 19 20 8 10 13 19 14 15 11 24 12 13 25 17 16 26 18 20 18 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3805 1.405 1.3594 1.4544 1.3806 1.4478 1.3549 1.4577 1.2151 1.214 1.4023 1.4121 1.4211 1.4754 1.4165 1.3953 1.3862 1.0866 1.4456 1.3779 1.0892 1.417 1.4008 1.0963 1.4088 1.483 1.3863 1.0902 1.092 1.1034 1.1024 1.0946 1.0933 1.0987 1.0933 1.0934 1.0989 1.1053 1.0918 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 12 14 1 1 8 7 7 13 1 1 14 7 7 11 2 2 10 3 3 11 8 8 12 4 4 9 9 9 16 15 15 18 14 14 18 16 16 17 5 5 8 6 6 16 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 21 22 23 8 10 10 13 19 19 14 15 15 11 24 24 10 12 12 11 13 13 12 25 25 9 17 17 16 26 26 18 20 20 18 27 27 17 28 28 8 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.2143 117.6862 116.7809 119.1629 113.8789 123.8023 122.3167 118.2924 122.8949 118.8089 118.0603 120.5975 120.9477 118.5892 120.1574 121.2518 126.6575 113.2251 120.1173 112.4479 127.474 120.0766 120.581 118.575 120.8433 128.4066 112.8617 118.7293 119.6247 120.4057 119.9695 119.8741 119.5905 120.5355 120.0488 118.3636 121.5867 120.7577 119.8127 119.4296 124.0596 120.6794 115.2541 122.7406 121.3245 115.9339 110.3296 110.2777 101.2715 112.2321 111.031 111.1848 110.5173 110.6263 101.3022 112.1933 110.8605 110.8413 111.1509 109.3483 101.5632 110.7033 111.52 112.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 21 21 11 11 11 22 22 12 12 12 23 23 14 14 14 1 1 10 10 1 1 8 8 7 7 19 19 7 7 13 13 1 1 15 15 1 1 14 14 7 7 24 24 2 2 10 10 3 3 11 11 4 4 9 9 9 9 26 26 15 15 20 20 15 15 18 18 14 14 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 7 7 9 9 11 11 21 21 21 12 12 22 22 22 14 14 23 23 23 8 8 8 8 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 8 10 14 15 10 12 31 32 33 11 13 34 35 36 9 17 37 38 39 13 19 13 19 11 24 11 24 12 25 12 25 5 29 5 29 4 17 4 17 16 26 16 26 2 12 2 12 3 13 3 13 8 25 8 25 18 27 18 27 18 20 18 20 17 28 17 28 6 30 6 30 16 28 16 28 177.6513 -1.8317 122.0507 -65.0916 2.5064 -177.5804 60.7668 -63.7772 178.4176 176.8266 -3.6155 63.8596 -61.0163 -178.5902 0.9939 -178.4271 50.9853 -71.5357 169.7118 -177.4737 3.2447 2.018 -177.2637 177.755 -2.6981 -1.6856 177.8613 -1.2057 179.1088 178.106 -1.5796 19.8991 -161.0499 -159.3791 19.672 -5.4077 173.9839 -178.2392 1.1524 -174.289 5.7329 -1.6392 178.3827 -179.5655 0.5268 0.8927 -179.015 -0.0973 -179.6918 179.8222 0.2277 -179.409 0.2693 0.1187 179.7971 179.1425 -0.4976 -0.3401 -179.9802 1.3063 -178.702 -178.7156 1.2762 -0.5116 179.5141 179.4967 -0.4775 9.3283 -171.0256 -170.68 8.9661 0.0307 -179.995 179.6589 -0.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12566 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.69D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00243 0.00881 0.00915 0.01008 0.01056 0.01568 0.01668 0.01709 0.01742 0.01798 0.01945 0.01977 0.01984 0.01990 0.02030 0.02047 0.02056 0.02078 0.02099 0.02120 0.02137 0.02142 0.02162 0.02195 0.02256 0.02816 0.05671 0.06286 0.07364 0.09933 0.09988 0.10076 0.10625 0.10640 0.10825 0.15665 0.15918 0.15979 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16014 0.16045 0.16076 0.16121 0.16370 0.16658 0.16849 0.22044 0.22363 0.22543 0.23195 0.23543 0.23887 0.24130 0.24559 0.24706 0.24746 0.24999 0.25003 0.25024 0.25059 0.25666 0.26292 0.29264 0.33083 0.33354 0.33698 0.33765 0.33810 0.33825 0.34151 0.34239 0.34308 0.34422 0.34431 0.34559 0.34592 0.34732 0.34810 0.34890 0.35226 0.35384 0.36831 0.37431 0.37799 0.38406 0.38973 0.39105 0.40580 0.41113 0.42560 0.43402 0.44684 0.45445 0.46134 0.46812 0.47391 0.48724 0.48943 0.49793 0.52362 0.53768 0.56449 0.89900 0.91033 0.97908 RFO step: Lambda=-1.87835021D-07. 1 2 3 0.00185906 0.00000282 0.00000000 0.00000148 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65422 2.67327 2.61783 2.78147 2.63740 2.76965 2.61074 2.80859 2.38655 2.39082 2.68901 2.67005 2.70102 2.79048 2.71658 2.65180 2.66662 2.06273 2.71904 2.64816 2.07047 2.68869 2.68191 2.06871 2.68544 2.78703 2.64870 2.06698 2.07199 2.12020 2.11584 2.09067 2.09096 2.07643 2.09314 2.09297 2.07725 2.07973 2.08422 2.07970 2.16129 2.05666 2.04156 2.16381 2.03790 2.13441 2.10866 2.05587 2.18890 2.03841 2.02747 2.15564 2.09678 2.10204 2.08654 2.09453 2.16890 2.02126 2.09303 2.01792 2.19509 2.07017 2.13639 2.04971 2.09708 2.22929 1.98930 2.06459 2.10889 2.11653 2.05774 2.08197 2.09746 2.10370 2.11779 2.04081 2.12457 2.09521 2.09251 2.09546 2.23741 2.08436 1.96138 2.17853 2.10332 2.00129 1.93755 1.93816 1.82709 1.92269 1.91955 1.91675 1.94202 1.94192 1.83174 1.91525 1.91542 1.91590 1.95469 1.92250 1.80406 1.90789 1.94690 1.92612 2.66905 -0.54343 2.75593 -0.47277 0.06919 -3.07134 1.02024 -1.12510 3.09067 3.12658 -0.01527 1.08074 -1.06089 -3.13193 0.11364 -3.02880 0.86044 -1.26683 2.95845 3.08970 -0.04927 0.01788 -3.12109 -3.09110 0.03741 -0.02321 3.10530 -0.00289 3.13567 3.13631 -0.00832 0.08598 -3.06421 -3.05302 0.07997 -0.04061 3.10186 -3.09822 0.04425 -3.10572 0.02757 -0.05454 3.07875 -3.12738 0.01310 0.02735 -3.11535 0.00043 -3.14092 -3.14014 0.00169 3.13512 -0.00336 -0.00674 3.13796 3.13063 -0.00623 -0.01172 3.13460 0.03127 -3.09857 -3.10229 0.05106 0.00169 3.13997 3.13148 -0.01343 0.05934 -3.09111 -3.07034 0.06239 -0.01099 3.13393 3.12564 -0.01263 -0.00007 -0.00004 -0.00001 0.00004 0.00003 0.00004 -0.00003 0.00000 0.00011 0.00007 -0.00003 0.00003 -0.00001 0.00004 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00004 0.00005 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00001 0.00003 0.00005 0.00000 -0.00004 0.00006 0.00000 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00007 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00017 -0.00007 -0.00013 0.00006 0.00004 0.00008 -0.00014 0.00005 0.00013 0.00005 -0.00007 0.00009 0.00000 0.00008 0.00014 0.00002 0.00007 0.00004 -0.00002 0.00007 0.00005 -0.00003 0.00009 0.00000 -0.00004 0.00014 0.00007 0.00006 0.00000 0.00017 0.00022 0.00009 0.00008 -0.00002 0.00009 0.00010 0.00000 -0.00003 0.00015 0.00004 0.00026 0.00008 -0.00010 0.00012 0.00031 0.00009 -0.00039 0.00013 -0.00001 -0.00012 0.00002 0.00005 -0.00007 0.00039 -0.00016 -0.00023 -0.00004 0.00017 -0.00014 0.00014 0.00002 -0.00016 0.00017 -0.00020 0.00003 -0.00016 0.00018 -0.00003 0.00002 0.00007 -0.00010 0.00010 -0.00032 0.00021 0.00015 -0.00020 0.00005 -0.00016 0.00020 -0.00004 -0.00005 0.00013 -0.00007 0.00005 0.00013 -0.00018 0.00000 0.00001 0.00007 -0.00012 0.00001 0.00003 -0.00002 0.00004 0.00013 -0.00011 0.00003 -0.00007 0.00012 -0.00017 0.00015 0.00014 -0.00008 -0.00017 0.00068 0.00093 -0.00036 -0.00021 -0.00174 -0.00155 0.00138 0.00152 0.00144 0.00126 0.00134 -0.00174 -0.00161 -0.00163 0.00158 0.00143 -0.00199 -0.00213 -0.00193 -0.00017 -0.00044 -0.00043 -0.00070 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-0.00033 -0.00049 -0.00077 0.00004 -0.00022 0.00052 0.00025 -0.00008 -0.00025 0.00018 0.00001 -0.00034 -0.00012 -0.00062 -0.00040 -0.00067 -0.00050 -0.00076 -0.00059 0.00029 0.00019 0.00038 0.00028 0.00046 0.00002 0.00072 0.00028 -0.00042 -0.00096 -0.00002 -0.00055 -0.00001 0.00017 0.00059 0.00076 0.00049 0.00033 0.00034 0.00018 0.00009 0.00035 0.00018 0.00044 -0.00034 -0.00047 -0.00060 -0.00073 -0.00010 -0.00032 0.00016 -0.00006 0.00012 0.00025 0.00029 0.00041 2.65393 2.67314 2.61771 2.78154 2.63746 2.76975 2.61058 2.80861 2.38668 2.39084 2.68899 2.67015 2.70098 2.79058 2.71671 2.65182 2.66671 2.06275 2.71903 2.64823 2.07050 2.68864 2.68203 2.06872 2.68536 2.78719 2.64880 2.06702 2.07199 2.12033 2.11601 2.09075 2.09101 2.07640 2.09319 2.09305 2.07725 2.07969 2.08435 2.07975 2.16154 2.05697 2.04153 2.16379 2.03820 2.13450 2.10830 2.05599 2.18891 2.03829 2.02747 2.15570 2.09674 2.10241 2.08639 2.09431 2.16898 2.02133 2.09287 2.01798 2.19515 2.07005 2.13655 2.04948 2.09714 2.22901 1.98961 2.06457 2.10890 2.11666 2.05760 2.08205 2.09715 2.10392 2.11793 2.04063 2.12462 2.09507 2.09269 2.09542 2.23738 2.08440 1.96138 2.17856 2.10341 2.00117 1.93757 1.93816 1.82717 1.92260 1.91951 1.91679 1.94202 1.94191 1.83187 1.91516 1.91546 1.91583 1.95490 1.92226 1.80423 1.90800 1.94682 1.92594 2.67017 -0.54188 2.75497 -0.47365 0.06666 -3.07344 1.02280 -1.12244 3.09324 3.12877 -0.01250 1.07808 -1.06343 -3.13446 0.11572 -3.02689 0.85774 -1.26964 2.95587 3.08966 -0.04960 0.01739 -3.12186 -3.09106 0.03719 -0.02269 3.10555 -0.00297 3.13542 3.13649 -0.00831 0.08564 -3.06433 -3.05364 0.07958 -0.04128 3.10136 -3.09898 0.04366 -3.10543 0.02776 -0.05416 3.07903 -3.12692 0.01312 0.02807 -3.11507 0.00001 3.14131 -3.14016 0.00114 3.13511 -0.00320 -0.00616 3.13873 3.13112 -0.00590 -0.01138 3.13479 0.03136 -3.09822 -3.10211 0.05150 0.00135 3.13950 3.13088 -0.01416 0.05925 -3.09143 -3.07018 0.06232 -0.01087 3.13417 3.12593 -0.01221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.008552 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 7 9 11 21 12 22 14 23 19 20 8 10 13 19 14 15 11 24 12 13 25 17 16 26 18 20 18 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4046 1.4146 1.3853 1.4719 1.3957 1.4656 1.3815 1.4862 1.2629 1.2652 1.423 1.4129 1.4293 1.4767 1.4376 1.4033 1.4111 1.0915 1.4389 1.4013 1.0956 1.4228 1.4192 1.0947 1.4211 1.4748 1.4016 1.0938 1.0964 1.122 1.1197 1.1063 1.1065 1.0988 1.1076 1.1075 1.0992 1.1005 1.1029 1.1005 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 11 12 14 1 1 8 7 7 13 1 1 14 7 7 11 2 2 10 3 3 11 8 8 12 4 4 9 9 9 16 15 15 18 14 14 18 16 16 17 5 5 8 6 6 16 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 21 22 23 8 10 10 13 19 19 14 15 15 11 24 24 10 12 12 11 13 13 12 25 25 9 17 17 16 26 26 18 20 20 18 27 27 17 28 28 8 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 123.8327 117.8377 116.9727 123.9775 116.7632 122.2928 120.8175 117.7929 125.415 116.792 116.1656 123.5093 120.1369 120.438 119.5499 120.0078 124.2688 115.8096 119.9215 115.6183 125.7695 118.6122 122.4062 117.4397 120.1539 127.729 113.9785 118.2925 120.8307 121.2681 117.8995 119.2878 120.1758 120.5329 121.3404 116.9299 121.7291 120.0467 119.8919 120.0611 128.1941 119.4253 112.3788 124.8207 120.5116 114.6657 111.0135 111.0483 104.6848 110.1618 109.9822 109.8218 111.2694 111.2638 104.9508 109.736 109.7453 109.773 111.9953 110.1514 103.3649 109.3139 111.5491 110.3583 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 9 9 7 7 21 21 11 11 11 22 22 12 12 12 23 23 14 14 14 1 1 10 10 1 1 8 8 7 7 19 19 7 7 13 13 1 1 15 15 1 1 14 14 7 7 24 24 2 2 10 10 3 3 11 11 4 4 9 9 9 9 26 26 15 15 20 20 15 15 18 18 14 14 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 7 7 9 9 11 11 21 21 21 12 12 22 22 22 14 14 23 23 23 8 8 8 8 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 8 10 14 15 10 12 31 32 33 11 13 34 35 36 9 17 37 38 39 13 19 13 19 11 24 11 24 12 25 12 25 5 29 5 29 4 17 4 17 16 26 16 26 2 12 2 12 3 13 3 13 8 25 8 25 18 27 18 27 18 20 18 20 17 28 17 28 6 30 6 30 16 28 16 152.9254 -31.136 157.9032 -27.088 3.9642 -175.9746 58.4552 -64.4637 177.0821 179.1398 -0.8751 61.9216 -60.7843 -179.4465 6.511 -173.5376 49.2998 -72.5838 169.5068 177.027 -2.823 1.0245 -178.8255 -177.1072 2.1434 -1.3299 177.9207 -0.1658 179.6605 179.6973 -0.4764 4.9262 -175.5665 -174.9252 4.5822 -2.3268 177.7237 -177.5151 2.5354 -177.9445 1.5795 -3.1249 176.3991 -179.1858 0.7507 1.567 -178.4965 0.0248 180.0385 -179.9169 0.0969 179.629 -0.1927 -0.3863 179.792 179.3721 -0.3567 -0.6716 179.5996 1.7914 -177.5348 -177.7482 2.9256 0.0967 179.9068 179.4205 -0.7695 3.4 -177.1077 -175.9177 3.5746 -0.6295 179.5608 179.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13223 0.85938 0.93814 0.91332 0.97442 1.27884 1.21791 0.15449 0.44686 0.36086 1.13230 0.85933 0.94914 0.88734 1.17922 1.24141 1.02604 0.32985 0.40828 0.19119 1.13231 0.85934 0.94714 0.89381 0.96740 1.27425 1.20157 0.14449 0.43686 0.37109 1.13227 0.85938 0.94525 0.88431 1.17142 1.22224 1.06046 0.32993 0.39871 0.22623 1.13244 0.85922 0.97222 0.85040 1.10021 1.07543 1.22719 0.23431 0.36850 0.36428 1.13246 0.85922 0.97453 0.84363 1.18462 1.01711 1.19542 0.32240 0.28854 0.37056 1.17439 0.81375 0.77226 0.33158 0.78232 0.84449 0.92685 -0.08961 0.13472 0.08113 1.17423 0.81388 0.74398 0.45269 0.90699 0.84832 0.89806 -0.25987 0.18671 -0.05209 1.17431 0.81394 0.76253 0.29462 0.80494 0.89170 0.88413 0.05581 0.02898 0.06472 1.17417 0.81404 0.74029 0.51051 0.92881 0.85813 0.90598 0.12200 0.26717 0.16201 1.17438 0.81385 0.77508 0.31297 0.95262 0.81371 0.79392 0.03406 0.14561 -0.01348 1.17433 0.81392 0.76910 0.29605 0.78481 0.87060 0.92102 -0.05068 0.16495 0.05700 1.17426 0.81400 0.74244 0.55504 0.93295 0.82562 0.90086 0.10485 0.26210 0.20468 1.17440 0.81387 0.77670 0.30782 0.92215 0.83505 0.80019 0.02620 0.13796 0.03704 1.17432 0.81391 0.74941 0.57494 0.89772 0.86003 0.87999 0.15410 0.21682 0.17952 1.17431 0.81396 0.75403 0.41226 0.88619 0.86316 0.88545 -0.17695 0.00070 -0.02471 1.17432 0.81404 0.75101 0.54339 0.87858 0.87207 0.88887 0.13783 0.19185 0.08198 1.17437 0.81402 0.75260 0.55444 0.89597 0.84222 0.88562 0.16104 0.12997 0.17307 1.17452 0.81385 0.79161 0.46562 0.87005 0.77485 0.88861 0.13419 0.16099 0.14058 1.17455 0.81388 0.79475 0.47209 0.90688 0.75473 0.86521 0.16070 0.14589 0.14243 1.17433 0.81426 0.75235 0.69030 0.87042 0.94511 0.83611 0.14667 0.16941 0.14088 1.17432 0.81427 0.75153 0.68243 0.79592 0.93957 0.91859 0.12517 0.16679 0.17138 1.17434 0.81417 0.75284 0.70699 0.78679 1.01527 0.84352 0.09366 0.20828 0.13683 0.51237 0.19136 0.51555 0.23004 0.50603 0.18553 0.51196 0.22518 0.51608 0.24376 0.52136 0.30805 0.52024 0.30704 0.51442 0.24571 0.51651 0.25634 0.51256 0.23527 0.51728 0.26099 0.51674 0.25953 0.51315 0.23766 0.49908 0.18840 0.51948 0.26289 0.51735 0.25990 2.5756 -2.4609 -0.5732 3.6081 -110.0929 -134.8751 -142.0715 11.2992 8.7131 8.8630 18.9203 -5.8619 -13.0583 11.2992 8.7131 8.8630 48.9750 69.4191 31.1388 15.8725 37.3537 31.4266 29.8278 -31.7589 26.4648 -9.1432 -5410.7456 -922.8508 -3204.1989 38.2794 149.1641 -183.3770 67.9900 -286.7885 136.1595 -1241.9171 -1570.5406 -679.5515 71.9356 -90.3620 0.0895 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 0 300.1782999999998 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937724 0.000000 5.640382 2.645455 0.000000 2.912537 7.404700 8.416735 0.000000 2.808748 6.629048 6.164724 4.371756 0.000000 5.269618 5.683672 7.503041 6.531704 7.536813 0.000000 1.404554 3.746182 4.237053 4.259352 3.088055 5.333235 0.000000 2.407815 4.240044 3.790854 5.137947 2.466108 6.434908 1.422962 0.000000 1.414632 5.365546 6.561202 2.530978 3.988621 4.317804 2.487262 3.698565 0.000000 2.467714 2.472190 3.701250 5.036393 4.491103 4.831553 1.412931 2.466014 3.014919 0.000000 3.749565 1.385297 2.398891 6.401081 5.247980 5.550135 2.451077 2.856948 4.409514 1.411117 0.000000 4.247408 2.392695 1.395652 7.042267 4.922785 6.619566 2.844828 2.480641 5.209222 2.467209 1.438853 0.000000 3.707749 3.673940 2.489587 6.485222 3.681900 6.979386 2.442224 1.429318 4.899336 2.813822 2.442382 1.401347 0.000000 2.420999 6.618777 7.868165 1.381546 4.545300 5.153719 3.718538 4.826191 1.437551 4.295067 5.704982 6.504860 6.115499 0.000000 2.482381 5.074571 6.544766 3.773796 4.965198 2.917476 3.021330 4.268173 1.403273 3.087547 4.343610 5.301306 5.242369 2.461981 0.000000 3.771841 6.081805 7.802132 4.227643 6.206551 2.430366 4.426349 5.685952 2.454520 4.356654 5.557086 6.619238 6.644993 2.853267 1.419208 0.000000 3.720837 7.410361 8.933069 2.351738 5.869031 4.871011 4.918544 6.107180 2.455558 5.271449 6.666182 7.608686 7.345030 1.422794 2.817258 2.445128 0.000000 4.246137 7.186199 8.911568 3.662029 6.583247 3.692547 5.206922 6.469177 2.834042 5.303373 6.611220 7.664414 7.575868 2.462397 2.450881 1.421072 1.401632 0.000000 2.912223 5.711131 4.964196 5.135950 1.262910 7.368873 2.576945 1.476659 4.236434 3.854328 4.330599 3.788873 2.475117 5.101039 5.017081 6.377334 6.435851 6.981672 0.000000 4.991031 6.298941 8.159289 5.701694 7.360018 1.265166 5.376063 6.583610 3.800009 5.053943 6.022965 7.131501 7.345673 4.328006 2.508681 1.474831 3.797015 2.514774 7.391098 0.000000 5.186918 1.471892 4.114729 7.283068 7.351348 4.971365 4.283481 5.145351 5.239574 2.871652 2.447411 3.744391 4.888297 6.369886 4.750294 5.474440 6.917539 6.534181 6.609417 5.539776 0.000000 6.499008 4.110833 1.465637 9.283345 6.410255 8.696601 5.133905 4.313811 7.566133 4.905747 3.738241 2.439569 2.884566 8.849635 7.649265 8.961882 9.998138 10.054623 5.151035 9.359287 5.579065 0.000000 2.739899 7.312038 7.895671 1.486243 3.363490 7.394858 3.923377 4.449545 3.096229 4.940794 6.168639 6.541439 5.788931 2.532320 4.491010 5.284781 3.765539 4.980413 4.194540 6.740128 7.466634 8.587846 0.000000 2.712371 2.744463 4.570930 4.801620 5.192164 4.236979 2.170047 3.449366 2.751037 1.091548 2.173337 3.458266 3.905146 3.914293 2.625980 3.683004 4.678777 4.591755 4.741355 4.351192 2.543097 5.870198 5.001465 0.000000 4.569346 4.559307 2.773692 7.251466 3.881744 7.928699 3.424358 2.164877 5.826642 3.909233 3.443833 2.169501 1.095647 6.989623 6.217300 7.624118 8.258196 8.537983 2.622725 8.321095 5.865534 2.570788 6.409385 5.000480 0.000000 2.763385 4.365587 5.759118 4.697698 5.032198 2.589522 2.790871 3.917711 2.182261 2.642879 3.679237 4.600728 4.669621 3.463618 1.094714 2.160210 3.911057 3.430414 4.834933 2.691008 4.164007 6.865374 5.198993 2.364884 5.639671 0.000000 4.570935 8.393703 9.908221 2.496206 6.487244 5.841659 5.839386 6.975371 3.432149 6.246923 7.648536 8.572280 8.256082 2.151834 3.910419 3.448866 1.093798 2.184833 7.181796 4.696136 7.874209 10.953068 3.976794 5.651708 9.139066 5.004274 0.000000 5.342437 8.043649 9.885931 4.521152 7.636226 3.998740 6.285129 7.553797 3.930432 6.305100 7.572564 8.673813 8.637485 3.453178 3.445874 2.185104 2.169429 1.096447 8.062336 2.735558 7.265996 11.059894 5.917545 5.528567 9.605820 4.333640 2.526197 0.000000 4.015439 6.153417 4.907750 6.221321 2.060578 8.208019 3.502072 2.168148 5.333582 4.631713 4.821746 3.961863 2.560873 6.220040 6.030110 7.398978 7.547204 8.061921 1.121960 8.332707 7.218924 4.769214 5.200048 5.610176 2.218884 5.736158 8.290626 9.137045 0.000000 5.931135 7.317588 9.258136 6.227079 8.285339 2.071876 6.427922 7.653569 4.645597 6.120049 7.103464 8.240319 8.453629 4.904387 3.476426 2.192488 4.071025 2.672940 8.405443 1.119654 6.450583 10.471822 7.406933 5.356536 9.428961 3.791519 4.782643 2.420710 9.367305 0.000000 4.940037 2.135018 4.607667 7.006666 7.227397 3.889406 4.177181 5.156382 4.776520 2.846321 2.751581 4.078465 5.075972 5.942641 4.036216 4.638056 6.354446 5.801145 6.572128 4.540309 1.106335 6.039444 7.344646 2.362965 6.085811 3.378717 7.355723 6.485956 7.245963 5.457358 0.000000 4.963982 2.135565 4.671845 6.739026 7.277858 5.288931 4.236192 5.230882 4.971225 2.877824 2.794192 4.146353 5.154485 5.929396 4.679571 5.360264 6.473548 6.227950 6.649645 5.621334 1.106486 6.121003 6.950271 2.330238 6.170517 4.333780 7.348380 6.958829 7.349450 6.474633 1.814428 0.000000 6.284244 2.047878 4.493648 8.345551 8.392846 5.586441 5.346800 6.120123 6.315526 3.939820 3.313343 4.437748 5.703143 7.422924 5.753722 6.365872 7.898156 7.434412 7.594701 6.257716 1.098797 5.916860 8.543057 3.637246 6.604510 5.134189 8.839292 8.087160 8.132312 7.095205 1.806148 1.804498 0.000000 6.488819 4.641405 2.133716 9.134846 6.127909 9.318074 5.192543 4.237207 7.677880 5.139876 4.111386 2.766993 2.875380 8.863920 7.956682 9.318931 10.098673 10.305204 4.896878 9.867159 6.102065 1.107640 8.292751 6.139480 2.364207 7.286188 10.992463 11.346294 4.428067 10.981739 6.638496 6.475198 6.513030 0.000000 6.484548 4.627705 2.133578 9.328060 6.145745 8.553900 5.171654 4.224854 7.542989 5.123227 4.097356 2.758772 2.870666 8.857138 7.573012 8.884830 9.992392 10.012735 4.891812 9.245729 6.058612 1.107550 8.640735 6.128563 2.372255 6.743105 10.965693 11.014432 4.399554 10.359534 6.338977 6.678008 6.462388 1.811645 0.000000 7.499981 4.508814 2.046386 10.282709 7.509230 9.321864 6.113972 5.381544 8.509604 5.729501 4.445023 3.315416 3.955168 9.810700 8.508012 9.772814 10.917955 10.908376 6.250224 10.066892 5.932890 1.099235 9.620705 6.617255 3.664538 7.679092 11.887215 11.885169 5.849961 11.165712 6.464126 6.540346 6.075680 1.804955 1.805188 0.000000 2.410588 7.185090 7.500308 2.155307 2.370378 7.240696 3.543332 3.833473 3.025942 4.767002 5.936363 6.137541 5.226053 2.821500 4.357213 5.293875 4.119854 5.187098 3.341893 6.693399 7.491926 8.079803 1.100548 5.011617 5.755643 4.923929 4.485394 6.173976 4.329952 7.434335 7.315065 7.125976 8.584403 7.808752 8.011208 9.146988 0.000000 2.632046 6.642871 7.241249 2.134194 3.508649 7.478905 3.541711 4.085547 3.220662 4.415541 5.550768 5.937267 5.293796 2.938562 4.598819 5.512889 4.230925 5.351673 4.059495 6.926336 6.836570 7.968996 1.102924 4.505307 5.950955 5.200111 4.538638 6.325177 5.038170 7.663207 6.861174 6.250305 7.884020 7.624664 8.146842 8.964590 1.797380 0.000000 3.833971 8.351409 8.863062 2.043589 4.017637 8.379732 4.990284 5.402937 4.128959 6.014391 7.213046 7.531119 6.720302 3.344422 5.503703 6.177329 4.369632 5.691633 4.971194 7.648042 8.502341 9.486905 1.100532 6.064596 7.255050 6.260981 4.319342 6.531921 5.884518 8.231799 8.408671 7.933142 9.567598 9.111661 9.545366 10.524497 1.819921 1.808909 0.000000 0.3306172 0.1758541 0.1287319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12464 LenP2D= 39089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.60D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1106.94184422255 -1107.04388487632 -0.102040653762 -1107.15531362319 -0.111428746871 -1106.48388113963 0.671432483553 -1107.20937327289 -0.725492133257 -1107.26587937569 -0.056506102803 -1107.27070389795 -0.004824522252 -1107.27111970842 -0.000415810478 -1107.27119527461 -0.000075566182 -1107.27120643620 -0.000011161589 -1107.27126489465 -0.000058458457 -1107.27127049515 -0.000005600497 -1107.27126850435 0.000001990798 -1107.27127081552 -0.000002311162 -1107.27127087677 -0.000000061259 -1107.27127087724 -0.000000000470 -1107.27127087734 -0.000000000100 -1107.27127087737 -0.000000000028 -1107.27127088 18 1.103505721449e+03 -6.411715856348e+03 2.289494509954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01333043e+00 -9.68179535e-01 -2.25529005e-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 39 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011331422 0.001059800 -0.005572277 0.004287014 -0.003002976 -0.007378628 0.000865448 -0.001049652 -0.003230575 -0.002321801 -0.005742248 0.004263895 -0.055022840 -0.005885572 0.045580373 0.044976785 0.046659864 -0.036685845 0.005000687 -0.000588480 -0.000452277 0.014216539 0.005999093 0.003489003 -0.002632339 0.003531282 0.001219902 -0.011717514 0.000048050 0.004259517 0.017631792 0.007232304 0.014978874 -0.005748323 -0.008886561 -0.017482945 -0.001369996 0.006113194 0.009026057 -0.015348950 -0.003893910 -0.009994241 0.006321760 0.002521364 0.001452826 -0.007694407 0.004643480 -0.012199593 -0.001140071 -0.001052914 -0.000661375 -0.009449033 -0.001870753 -0.004957337 0.042231612 0.003475168 -0.037574179 -0.029343072 -0.038604247 0.035906265 0.012402877 -0.000735239 -0.006375460 0.005645390 -0.005970549 -0.013073927 -0.005557991 0.003552549 0.016866342 -0.002429178 -0.000337176 -0.002364753 0.002802179 0.001667241 0.003021009 -0.001393783 -0.000005265 -0.000286052 -0.000144134 -0.001670444 0.002090293 -0.002695599 0.000107852 -0.002420060 0.011390177 0.005160503 0.002665449 -0.011384688 -0.004311409 -0.003025249 -0.006558188 0.002877589 -0.003064589 -0.006223096 -0.006110182 0.000090444 -0.006371870 -0.002704766 -0.004630671 0.003395471 -0.001407224 0.008879778 0.001377609 0.008284664 0.004056400 0.006129907 0.003271918 0.005137580 0.002701809 -0.007585539 0.002298926 0.008416132 -0.002544311 0.000734298 0.006085108 -0.002246499 0.005412799 0.055022840 0.013708588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.29416365161 -1107.29439100372 -0.000227352106 -1107.29438996005 0.000001043665 -1107.29439222392 -0.000002263868 -1107.29458251528 -0.000190291354 -1107.29458414468 -0.000001629404 -1107.29458248450 0.000001660180 -1107.29458628012 -0.000003795617 -1107.29458650431 -0.000000224192 -1107.29458650682 -0.000000002516 -1107.29458650686 -0.000000000034 -1107.29458650703 -0.000000000169 -1107.29458650703 -0.000000000004 -1107.29458651 13 1.102181430875e+03 -6.335839890141e+03 2.252324265634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822437 -18.816012 -18.806597 -18.805394 -18.757541 -18.756485 -9.996015 -9.995474 -9.991871 -9.989981 -9.985292 -9.983719 -9.980678 -9.963542 -9.961993 -9.938862 -9.933055 -9.932096 -9.930421 -9.926820 -9.925514 -9.924551 -9.920646 -1.009503 -0.999629 -0.979624 -0.976584 -0.946172 -0.944775 -0.807014 -0.794130 -0.727863 -0.717317 -0.708400 -0.695276 -0.663527 -0.653884 -0.642826 -0.611796 -0.585371 -0.577744 -0.562503 -0.533803 -0.524337 -0.505193 -0.489230 -0.481420 -0.474836 -0.456241 -0.445135 -0.434573 -0.433256 -0.422633 -0.421612 -0.417585 -0.414401 -0.402011 -0.393847 -0.391125 -0.387961 -0.381791 -0.377244 -0.368825 -0.360860 -0.359528 -0.356261 -0.348443 -0.343446 -0.337440 -0.330307 -0.320830 -0.305682 -0.297884 -0.292714 -0.287205 -0.283938 -0.272774 -0.242527 -0.227075 -0.206661 -0.204094 -0.201479 -0.190491 -0.099448 -0.097729 -0.058847 -0.039253 -0.007200 -0.003515 0.013360 0.021861 0.046052 0.056820 0.076301 0.082284 0.088314 0.092380 0.098864 0.101779 0.110524 0.113386 0.122320 0.131131 0.135479 0.141134 0.148193 0.150029 0.157605 0.159379 0.165125 0.168627 0.178338 0.181487 0.189952 0.191479 0.197730 0.201313 0.207511 0.215174 0.218451 0.222948 0.226191 0.231311 0.247357 0.252064 0.255945 0.258390 0.265047 0.270311 0.279485 0.284753 0.287970 0.292016 0.298776 0.299218 0.302590 0.306519 0.312603 0.321913 0.328307 0.337542 0.347078 0.355766 0.363631 0.368305 0.373511 0.376780 0.381437 0.386629 0.390862 0.395190 0.397466 0.402066 0.403376 0.408762 0.410567 0.414265 0.422734 0.429752 0.440076 0.450063 0.459676 0.466001 0.476013 0.484034 0.490997 0.517542 0.527679 0.532492 0.543071 0.562818 0.564439 0.586174 0.592076 0.601995 0.612088 0.625556 0.640813 0.659844 0.670801 0.688566 0.694599 0.709907 0.714236 0.723090 0.741921 0.752932 0.763115 0.773867 0.783936 0.800222 0.823888 0.830588 0.834247 0.840863 0.852697 0.858001 0.862924 0.881590 0.903901 0.916123 0.932083 0.942114 0.957765 0.982995 0.998462 1.003416 1.013958 1.028118 1.037304 1.043779 1.053720 1.063009 1.067834 1.070816 1.077099 1.089510 1.111169 1.123069 1.142683 1.153084 1.169045 1.173019 1.191961 1.218221 1.239479 1.273228 1.314781 1.340875 1.352443 1.378855 1.445732 1.461326 1.672679 1.693958 1.750937 1.759881 1.803111 1.848035 22.233483 22.271876 22.487262 22.493802 22.499175 22.510270 22.537129 22.545002 22.568227 22.590861 22.600387 22.636622 22.676272 22.691752 22.700586 22.767500 22.780079 41.520276 41.532191 41.539695 41.542571 41.562366 41.581043 29.114676 29.115999 29.116219 29.116427 29.117156 29.117735 15.955609 15.955610 15.956298 15.956046 15.955571 15.955322 15.955703 15.957968 15.958157 15.957879 15.952916 15.953334 15.952593 15.954842 15.952836 15.953584 15.954204 2.522069 2.495012 2.599690 2.597805 2.673849 2.657711 1.625449 1.607545 1.774433 1.714019 1.723174 1.713238 1.672893 1.682065 1.688728 1.722694 1.627081 1.661669 1.595558 1.550230 1.668750 1.651627 1.646536 1.521514 1.707815 1.484899 1.703006 1.217373 1.302107 1.414819 1.180611 1.390889 1.274485 1.258395 1.383311 1.467715 1.466334 1.603631 1.366373 1.204659 1.879228 1.807508 1.850180 1.484495 1.614498 1.907172 1.561936 1.834660 2.159811 1.777448 2.267612 1.902633 1.708998 1.948548 1.507209 1.645071 1.934222 2.254108 2.276060 2.012873 1.906164 1.892349 1.549151 1.678212 1.902794 1.929513 2.002866 2.267470 2.001465 2.087290 1.227373 1.440191 1.764795 1.715015 1.411371 1.965635 1.251101 1.455713 1.499547 1.505484 1.358831 1.546927 1.475763 1.852155 1.208928 1.708659 1.486425 1.443103 1.742912 2.032389 1.334970 1.509960 1.475042 1.783472 1.507048 1.741683 1.532767 1.336055 1.113633 1.410642 1.723341 1.592900 1.550867 1.402441 1.569986 1.419214 1.552847 1.729255 1.706607 1.815072 1.594106 1.916191 1.606866 1.690502 1.996044 1.834589 1.601717 1.998182 2.120756 1.790514 1.931764 1.864292 2.115474 1.843074 2.208369 1.512746 1.703846 1.818244 1.757803 2.197779 2.191936 1.962016 1.982780 1.928624 2.135746 1.650823 2.276269 1.901047 2.384271 1.913309 1.843015 1.722809 1.830977 2.053103 2.214932 2.003942 2.712655 2.348047 2.450974 2.520999 2.689977 2.691243 2.495976 2.292915 2.317012 2.249600 2.406958 2.440890 2.321343 2.529958 2.522113 2.598861 2.566424 2.588125 2.557683 2.518818 2.508305 2.583138 2.768319 2.798398 2.721517 2.854631 2.745263 2.625382 2.635717 2.817470 2.794717 2.696151 2.771325 2.825949 2.964870 2.837077 2.739032 2.899019 2.777975 2.794535 2.599387 2.657841 2.774649 2.747374 2.712182 2.757564 2.827949 2.807327 2.867296 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13223 0.85942 0.93598 0.91222 0.96364 1.29155 1.20572 0.16408 0.46069 0.36922 1.13234 0.85932 0.94972 0.89818 1.17143 1.24308 1.01149 0.33691 0.41322 0.20090 1.13234 0.85933 0.94784 0.90182 0.97866 1.26195 1.18652 0.17409 0.42404 0.36581 1.13230 0.85941 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C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294728 -0.216603 -0.232411 -0.258826 -0.215158 -0.229354 0.223195 0.330317 0.261443 -0.494462 0.214501 0.217026 -0.516621 0.168017 -0.495666 0.420689 -0.320836 -0.382163 -0.217776 -0.225248 -0.540566 -0.537366 -0.512458 0.298472 0.247713 0.311261 0.259746 0.239062 0.161599 0.166505 0.245743 0.224526 0.254654 0.221715 0.223517 0.252539 0.300326 0.223465 0.224213 0.00000 9.99785666e-01 -9.37762711e-01 -2.10194421e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5412 -2.3836 -0.0534 3.4845 -107.7968 -133.8712 -144.1814 10.5846 8.4302 7.6222 20.8197 -5.2548 -15.5649 10.5846 8.4302 7.6222 37.3989 82.2093 46.3256 17.9300 66.1839 37.9014 16.0262 -36.0119 26.1509 0.8962 -5595.0270 -851.9815 -3459.3006 -27.1720 361.0430 -315.3563 95.8291 -149.8286 163.2415 -1283.5289 -1671.8230 -688.7798 57.0900 -33.1296 -57.4334 0 -1107.2945865 5.211E-9 3.775E-5 15.4789356,-3.9067834,-11.5721523,7.8694164,6.2676153,5.6669326 C01 [X(C17H16O6)] 0.9997857 -0.9377627 -0.0210194 @ 0.000014821 0.000010903 -0.000070329 -0.000023033 0.000076673 0.000025780 -0.000019512 0.000038618 -0.000055440 0.000043678 0.000001612 -0.000027507 -0.000096245 -0.000000131 0.000052170 0.000050639 0.000029794 -0.000031953 -0.000119304 -0.000010107 0.000139918 0.000032966 -0.000027071 -0.000088895 0.000067624 0.000008965 0.000040942 0.000034568 0.000057300 0.000021971 0.000063793 -0.000057237 -0.000043003 0.000005423 -0.000081862 0.000001419 -0.000043441 0.000016614 0.000009154 -0.000092637 -0.000052062 0.000033860 0.000033864 -0.000001219 -0.000005060 -0.000076074 -0.000028938 0.000031553 0.000043912 0.000031266 -0.000003873 -0.000008695 0.000020086 -0.000050592 0.000065768 -0.000005929 -0.000023923 0.000035013 0.000002773 0.000014547 0.000035391 -0.000040216 -0.000035211 0.000040019 -0.000041318 -0.000010371 -0.000032588 0.000071120 -0.000013278 -0.000008156 -0.000006040 -0.000000400 -0.000007801 0.000015518 0.000011006 -0.000001199 0.000005145 -0.000008255 0.000001008 -0.000010439 0.000015781 -0.000011189 0.000007079 0.000014227 0.000033055 0.000020170 0.000007834 -0.000045230 -0.000014528 -0.000011617 -0.000017227 0.000009398 -0.000011094 -0.000017983 -0.000011541 0.000012462 -0.000009170 -0.000008775 0.000004366 -0.000005382 -0.000003736 0.000024577 0.000002700 0.000021733 0.000002932 0.000006597 -0.000002836 0.000009915 0.000001612 -0.000005452 0.000007473 0.000013426 -0.000033689 -0.000009386 0.000008990 -0.000001642 0.000018302 300.1782999999998 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000291716 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30925.inp" -scrdir="/scratch/" chk=000291716-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 000291716 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000175 0.000061 0.078891 0.027415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.830819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.0396178171 262 616 262 83 83 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 39 39 39 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 0 300.1782999999998 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937724 0.000000 5.640382 2.645455 0.000000 2.912538 7.404700 8.416735 0.000000 2.808748 6.629048 6.164724 4.371756 0.000000 5.269618 5.683673 7.503041 6.531704 7.536814 0.000000 1.404553 3.746183 4.237053 4.259352 3.088055 5.333236 0.000000 2.407814 4.240044 3.790855 5.137947 2.466108 6.434909 1.422962 0.000000 1.414632 5.365546 6.561202 2.530978 3.988621 4.317804 2.487263 3.698565 0.000000 2.467713 2.472190 3.701249 5.036393 4.491104 4.831554 1.412932 2.466014 3.014919 0.000000 3.749564 1.385297 2.398890 6.401081 5.247981 5.550136 2.451078 2.856948 4.409515 1.411117 0.000000 4.247408 2.392694 1.395652 7.042267 4.922786 6.619566 2.844828 2.480641 5.209223 2.467209 1.438853 0.000000 3.707748 3.673941 2.489587 6.485222 3.681900 6.979386 2.442224 1.429318 4.899336 2.813822 2.442382 1.401348 0.000000 2.421000 6.618778 7.868165 1.381546 4.545300 5.153719 3.718539 4.826191 1.437551 4.295067 5.704983 6.504861 6.115499 0.000000 2.482380 5.074571 6.544766 3.773795 4.965198 2.917477 3.021330 4.268172 1.403273 3.087546 4.343610 5.301306 5.242369 2.461981 0.000000 3.771841 6.081805 7.802132 4.227643 6.206552 2.430366 4.426349 5.685952 2.454520 4.356655 5.557086 6.619239 6.644993 2.853267 1.419209 0.000000 3.720837 7.410361 8.933068 2.351738 5.869031 4.871010 4.918543 6.107180 2.455558 5.271449 6.666182 7.608686 7.345029 1.422793 2.817257 2.445127 0.000000 4.246137 7.186199 8.911568 3.662030 6.583247 3.692547 5.206922 6.469177 2.834042 5.303373 6.611221 7.664414 7.575868 2.462397 2.450881 1.421071 1.401632 0.000000 2.912223 5.711131 4.964196 5.135950 1.262910 7.368874 2.576944 1.476659 4.236435 3.854328 4.330599 3.788873 2.475116 5.101040 5.017080 6.377334 6.435851 6.981672 0.000000 4.991031 6.298940 8.159288 5.701694 7.360018 1.265166 5.376063 6.583610 3.800009 5.053943 6.022966 7.131501 7.345672 4.328006 2.508682 1.474831 3.797015 2.514774 7.391098 0.000000 5.186917 1.471892 4.114728 7.283068 7.351348 4.971365 4.283481 5.145351 5.239574 2.871652 2.447411 3.744390 4.888297 6.369887 4.750294 5.474441 6.917538 6.534182 6.609417 5.539776 0.000000 6.499008 4.110833 1.465637 9.283345 6.410256 8.696602 5.133906 4.313811 7.566133 4.905747 3.738240 2.439569 2.884567 8.849635 7.649265 8.961882 9.998137 10.054623 5.151035 9.359287 5.579064 0.000000 2.739899 7.312038 7.895671 1.486243 3.363490 7.394858 3.923377 4.449545 3.096229 4.940794 6.168639 6.541439 5.788931 2.532320 4.491010 5.284781 3.765539 4.980413 4.194540 6.740128 7.466634 8.587846 0.000000 2.712371 2.744463 4.570930 4.801620 5.192165 4.236979 2.170047 3.449366 2.751037 1.091548 2.173337 3.458266 3.905146 3.914294 2.625980 3.683005 4.678777 4.591755 4.741354 4.351192 2.543097 5.870197 5.001465 0.000000 4.569345 4.559307 2.773692 7.251466 3.881744 7.928700 3.424358 2.164877 5.826642 3.909232 3.443832 2.169502 1.095647 6.989624 6.217300 7.624119 8.258196 8.537983 2.622725 8.321095 5.865534 2.570788 6.409385 5.000480 0.000000 2.763385 4.365586 5.759118 4.697698 5.032198 2.589522 2.790871 3.917711 2.182262 2.642879 3.679238 4.600728 4.669621 3.463618 1.094714 2.160210 3.911057 3.430414 4.834933 2.691007 4.164007 6.865374 5.198993 2.364883 5.639672 0.000000 4.570936 8.393703 9.908221 2.496205 6.487244 5.841659 5.839386 6.975371 3.432149 6.246923 7.648536 8.572280 8.256082 2.151834 3.910419 3.448866 1.093799 2.184834 7.181796 4.696136 7.874209 10.953068 3.976794 5.651708 9.139066 5.004274 0.000000 5.342437 8.043649 9.885931 4.521151 7.636227 3.998740 6.285129 7.553797 3.930432 6.305100 7.572564 8.673813 8.637485 3.453178 3.445874 2.185103 2.169429 1.096447 8.062337 2.735558 7.265996 11.059893 5.917544 5.528567 9.605819 4.333640 2.526197 0.000000 4.015439 6.153417 4.907750 6.221322 2.060579 8.208020 3.502072 2.168148 5.333582 4.631712 4.821746 3.961863 2.560872 6.220040 6.030110 7.398978 7.547204 8.061922 1.121961 8.332707 7.218924 4.769213 5.200048 5.610176 2.218884 5.736158 8.290627 9.137046 0.000000 5.931135 7.317588 9.258135 6.227078 8.285339 2.071876 6.427922 7.653568 4.645597 6.120049 7.103464 8.240319 8.453629 4.904386 3.476426 2.192487 4.071025 2.672940 8.405443 1.119654 6.450583 10.471822 7.406932 5.356536 9.428960 3.791519 4.782643 2.420710 9.367305 0.000000 4.940037 2.135018 4.607667 7.006666 7.227397 3.889406 4.177181 5.156382 4.776520 2.846321 2.751582 4.078465 5.075973 5.942641 4.036216 4.638056 6.354445 5.801144 6.572127 4.540308 1.106336 6.039444 7.344646 2.362964 6.085811 3.378716 7.355723 6.485955 7.245963 5.457358 0.000000 4.963981 2.135565 4.671845 6.739025 7.277858 5.288931 4.236192 5.230881 4.971224 2.877824 2.794192 4.146353 5.154485 5.929396 4.679570 5.360264 6.473547 6.227949 6.649645 5.621334 1.106486 6.121003 6.950271 2.330238 6.170517 4.333779 7.348379 6.958828 7.349450 6.474632 1.814428 0.000000 6.284243 2.047877 4.493647 8.345550 8.392846 5.586441 5.346800 6.120122 6.315526 3.939819 3.313342 4.437747 5.703143 7.422924 5.753722 6.365872 7.898156 7.434412 7.594700 6.257716 1.098797 5.916859 8.543057 3.637246 6.604509 5.134188 8.839292 8.087160 8.132311 7.095205 1.806148 1.804499 0.000000 6.488818 4.641404 2.133716 9.134845 6.127909 9.318074 5.192542 4.237207 7.677879 5.139875 4.111385 2.766993 2.875380 8.863920 7.956681 9.318931 10.098672 10.305203 4.896877 9.867159 6.102064 1.107640 8.292751 6.139480 2.364206 7.286188 10.992462 11.346294 4.428066 10.981738 6.638496 6.475198 6.513029 0.000000 6.484547 4.627704 2.133578 9.328060 6.145744 8.553900 5.171653 4.224854 7.542989 5.123227 4.097355 2.758771 2.870666 8.857138 7.573011 8.884830 9.992391 10.012735 4.891811 9.245729 6.058612 1.107550 8.640734 6.128563 2.372254 6.743105 10.965692 11.014431 4.399553 10.359533 6.338976 6.678008 6.462387 1.811645 0.000000 7.499980 4.508814 2.046386 10.282709 7.509230 9.321865 6.113972 5.381544 8.509604 5.729501 4.445022 3.315415 3.955169 9.810701 8.508012 9.772814 10.917955 10.908377 6.250223 10.066892 5.932890 1.099235 9.620705 6.617255 3.664537 7.679092 11.887214 11.885169 5.849960 11.165712 6.464127 6.540346 6.075680 1.804955 1.805188 0.000000 2.410588 7.185090 7.500308 2.155308 2.370378 7.240696 3.543332 3.833473 3.025942 4.767003 5.936363 6.137541 5.226053 2.821500 4.357212 5.293875 4.119854 5.187098 3.341893 6.693399 7.491926 8.079803 1.100548 5.011617 5.755643 4.923930 4.485394 6.173976 4.329952 7.434335 7.315064 7.125976 8.584403 7.808752 8.011208 9.146988 0.000000 2.632047 6.642871 7.241249 2.134194 3.508649 7.478905 3.541712 4.085547 3.220663 4.415541 5.550768 5.937268 5.293796 2.938562 4.598819 5.512890 4.230925 5.351673 4.059496 6.926336 6.836571 7.968997 1.102924 4.505307 5.950956 5.200112 4.538637 6.325177 5.038171 7.663207 6.861174 6.250305 7.884020 7.624664 8.146842 8.964590 1.797380 0.000000 3.833971 8.351409 8.863061 2.043589 4.017638 8.379732 4.990284 5.402937 4.128959 6.014391 7.213046 7.531119 6.720302 3.344421 5.503702 6.177329 4.369631 5.691633 4.971195 7.648042 8.502341 9.486905 1.100532 6.064596 7.255051 6.260981 4.319342 6.531921 5.884518 8.231799 8.408671 7.933141 9.567597 9.111661 9.545366 10.524497 1.819921 1.808908 0.000000 C17H16O6 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 0 300.1782999999998 AuxInfo=1/0/N:23,22,21,18,17,15,13,10,20,19,16,8,14,7,12,11,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s7;s2s10;s3s11;s8s12;s4s9;s9;s15;s14;s16s17;s5s8;s6s16;s2;s3;s4;s10;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306172 0.1758541 0.1287319 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= 14535 NPrTT= 75222 LenC2= 12464 LenP2D= 39089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.60D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 255 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1106.97177146633 -1106.85915333928 0.112618127055 -1107.18789927375 -0.328745934471 -1107.24932668241 -0.061427408667 -1107.28954602018 -0.040219337766 -1107.29378997356 -0.004243953385 -1107.29437781076 -0.000587837193 -1107.29441743082 -0.000039620062 -1107.29443322939 -0.000015798566 -1107.29461955595 -0.000186326564 -1107.29461864249 0.000000913463 -1107.29462007253 -0.000001430041 -1107.29462013893 -0.000000066400 -1107.29462022260 -0.000000083674 -1107.29462022595 -0.000000003346 -1107.29462022636 -0.000000000411 -1107.29462022640 -0.000000000039 -1107.29462022643 -0.000000000030 -1107.29462023 18 1.102181204771e+03 -6.335839340140e+03 2.252323897325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629046. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.07D+03 1.86D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.90D+02 2.80D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.53D+00 7.94D-02. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 9.19D-04 2.36D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.98D-07 3.09D-05. 18 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.49D-11 2.40D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.03D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.206 0.616 276.572 12.056 -2.055 131.850 511.641 -64.023 656.266 33.605 -13.476 248.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3970.200S 2018-04-10T21:44:50.000+02:00 -18.82243 -18.81602 -18.80659 -18.80539 -18.75753 -18.75649 -9.99602 -9.99549 -9.99187 -9.98999 -9.98529 -9.98372 -9.98068 -9.96354 -9.96199 -9.93887 -9.93306 -9.93210 -9.93044 -9.92683 -9.92553 -9.92456 -9.92065 -1.00950 -0.99963 -0.97962 -0.97659 -0.94617 -0.94478 -0.80702 -0.79414 -0.72786 -0.71732 -0.70840 -0.69528 -0.66353 -0.65389 -0.64283 -0.61180 -0.58537 -0.57775 -0.56251 -0.53381 -0.52434 -0.50520 -0.48923 -0.48142 -0.47484 -0.45624 -0.44514 -0.43458 -0.43326 -0.42264 -0.42161 -0.41759 -0.41440 -0.40202 -0.39385 -0.39113 -0.38796 -0.38179 -0.37725 -0.36883 -0.36086 -0.35953 -0.35626 -0.34845 -0.34345 -0.33744 -0.33031 -0.32083 -0.30568 -0.29789 -0.29271 -0.28721 -0.28394 -0.27278 -0.24253 -0.22708 -0.20666 -0.20409 -0.20148 -0.19049 -0.09945 -0.09773 -0.05885 -0.03926 -0.00720 -0.00352 0.01336 0.02185 0.04605 0.05682 0.07630 0.08228 0.08831 0.09237 0.09886 0.10178 0.11051 0.11338 0.12232 0.13113 0.13547 0.14113 0.14819 0.15001 0.15761 0.15938 0.16512 0.16862 0.17834 0.18148 0.18994 0.19148 0.19770 0.20130 0.20748 0.21518 0.21845 0.22290 0.22618 0.23130 0.24735 0.25204 0.25594 0.25837 0.26503 0.27027 0.27948 0.28477 0.28795 0.29202 0.29876 0.29921 0.30257 0.30652 0.31259 0.32194 0.32831 0.33753 0.34708 0.35578 0.36361 0.36833 0.37350 0.37676 0.38142 0.38663 0.39083 0.39519 0.39746 0.40205 0.40338 0.40873 0.41053 0.41426 0.42273 0.42973 0.44008 0.45006 0.45969 0.46602 0.47603 0.48403 0.49098 0.51753 0.52766 0.53250 0.54308 0.56281 0.56445 0.58616 0.59206 0.60198 0.61212 0.62556 0.64081 0.65985 0.67079 0.68855 0.69457 0.70991 0.71422 0.72310 0.74193 0.75295 0.76312 0.77387 0.78393 0.80023 0.82389 0.83059 0.83424 0.84086 0.85271 0.85797 0.86293 0.88159 0.90390 0.91612 0.93207 0.94208 0.95775 0.98296 0.99845 1.00341 1.01396 1.02810 1.03730 1.04376 1.05372 1.06300 1.06782 1.07082 1.07710 1.08950 1.11113 1.12306 1.14272 1.15306 1.16903 1.17302 1.19197 1.21822 1.23948 1.27323 1.31477 1.34087 1.35242 1.37886 1.44575 1.46134 1.67267 1.69395 1.75092 1.75987 1.80313 1.84803 22.23348 22.27187 22.48726 22.49380 22.49918 22.51027 22.53712 22.54499 22.56822 22.59085 22.60038 22.63661 22.67627 22.69174 22.70058 22.76749 22.78007 41.52028 41.53218 41.53970 41.54257 41.56237 41.58105 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 39 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294691 -0.216567 -0.232452 -0.258818 -0.215194 -0.229350 0.223193 0.330129 0.261459 -0.494361 0.214461 0.217065 -0.516694 0.168034 -0.495707 0.420586 -0.320926 -0.382057 -0.217666 -0.225245 -0.540548 -0.537355 -0.512489 0.298526 0.247718 0.311306 0.259762 0.239031 0.161610 0.166521 0.245741 0.224529 0.254658 0.221717 0.223509 0.252540 0.300316 0.223483 0.224225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.294691 -0.216567 -0.232452 -0.258818 -0.215194 -0.229350 0.223193 0.330129 0.261459 -0.195835 0.214461 0.217065 -0.268976 0.168034 -0.184402 0.420586 -0.061164 -0.143026 -0.056056 -0.058724 0.184381 0.160411 0.235534 0.00000 -8.97840891e-01 -7.37903133e-02 1.03334798e+00 2.89206238e+02 6.16162150e-01 2.76572195e+02 1.20564645e+01 -2.05512098e+00 1.31850368e+02 -3.1927 0.0006 0.0006 0.0009 4.5255 5.4501 17.4658 26.0212 42.5499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4007 26.0133 42.5483 45.9839 66.2989 87.1375 100.5407 122.2723 138.0792 153.6435 160.4998 169.3192 180.5047 188.2563 196.5252 214.8804 227.7677 233.3382 240.4233 252.6259 299.0529 314.6258 337.4427 343.0709 359.9496 373.9887 397.9342 411.5876 454.5436 466.8674 482.1686 516.7770 542.3483 572.1751 579.7048 595.9954 632.3595 673.1349 691.6650 718.1079 736.6990 745.2109 752.3448 784.2156 823.1132 835.7558 855.5666 862.2560 923.5680 944.4636 951.8746 953.6199 971.9707 974.2644 988.2746 989.8144 1084.5185 1106.6058 1112.5879 1113.9725 1120.2300 1145.6475 1157.9375 1160.4810 1162.8352 1184.6457 1212.6055 1214.4369 1259.5804 1264.7352 1275.6053 1292.5288 1357.5458 1363.5824 1394.4172 1404.2967 1421.9897 1427.7083 1438.6196 1442.6554 1447.2165 1466.9944 1467.1860 1468.8879 1470.4543 1471.7719 1473.7134 1494.2247 1510.9423 1557.0914 1567.5400 1592.2869 1606.3844 1613.5854 1617.4999 2841.1357 2875.8490 2959.0387 2971.0657 3002.4425 3047.7509 3065.8547 3114.5030 3131.3361 3133.6317 3139.5366 3139.6668 3140.9194 3153.6250 3172.9983 3183.0627 5.1432 7.2556 5.5379 3.7943 4.7287 3.5227 6.1617 3.9728 5.3965 5.0778 4.3216 4.5846 4.4631 3.1490 3.1181 2.3585 1.4585 1.3399 2.3373 1.5317 2.5458 3.5178 5.6862 5.3051 4.1624 6.1599 6.3229 6.3067 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