Gaussian 09 GINC-KIMIK2068 CBGUSER 000003049 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5988.inp" -scrdir="/scratch/" chk=000003049.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003049 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 17 37 18 38 4 5 7 6 8 9 11 10 12 19 21 20 22 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 35 36 1.3609 0.9726 1.3609 0.9726 1.4681 1.4821 1.3506 1.4822 1.3504 1.3812 1.3811 1.3812 1.381 1.4972 1.0892 1.4974 1.0893 1.3947 1.0866 1.3949 1.0866 1.3948 1.0866 1.3948 1.0865 1.395 1.0867 1.3947 1.0867 1.3949 1.0867 1.3949 1.0866 1.0948 1.0917 1.0949 1.0948 1.0948 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 4 4 5 3 3 6 3 3 9 4 4 10 3 3 19 4 4 20 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 7 7 7 31 31 32 8 8 8 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 37 38 5 7 7 6 8 8 9 11 11 10 12 12 19 21 21 20 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 13 15 15 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 108.9021 108.8985 119.8871 123.5702 116.5197 119.8762 123.5594 116.5412 118.9998 118.9951 122.0051 118.9906 119.0021 122.0072 127.5637 118.7207 113.7154 127.5617 118.7368 113.7013 119.0028 121.7001 119.297 118.9946 121.7092 119.2961 118.993 121.6544 119.3526 118.9953 121.6487 119.356 119.9986 119.284 120.7175 119.9995 119.2773 120.7232 120.0101 119.6601 120.3299 120.004 119.6591 120.3369 120.0012 120.0083 119.9905 120.0085 119.9921 119.9994 109.3456 114.9717 109.3303 107.5503 107.8641 107.5437 109.3348 109.3434 114.9605 107.8686 107.5453 107.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 3 21 21 21 4 4 4 22 22 22 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 13 15 14 16 6 8 6 8 9 11 9 11 19 21 19 21 10 12 10 12 20 22 20 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 31 32 33 31 32 33 34 35 36 34 35 36 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 -0.0108 -179.9786 -0.0162 -179.9736 43.6197 -138.1938 -138.1867 39.9998 -91.6845 88.2588 89.9976 -90.0591 -178.2451 1.8869 0.0046 -179.8634 -91.6851 88.263 90.0042 -90.0478 -178.2495 1.8922 -0.0073 -179.8656 179.958 -0.1511 0.0164 179.9074 -179.9501 -0.0137 -0.0085 179.9278 179.9669 -0.1508 0.0205 179.9028 -179.9484 -0.0253 -0.002 179.921 -120.9431 0.1246 121.172 58.9305 179.9981 -58.9544 121.162 -120.9462 0.1167 -58.9737 58.9181 179.9811 -0.0092 179.9888 -179.9028 0.0952 -0.016 179.984 -179.9012 0.0989 -0.0066 179.9771 -179.9444 0.0393 -0.021 179.98 -179.9459 0.0552 -179.9733 -0.0055 0.0287 179.9965 -179.964 -0.0066 0.0359 179.9934 179.9813 0.0135 -0.0023 -179.9701 179.9827 0.0253 -0.0183 -179.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11050 LenP2D= 35822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00757 0.00810 0.01206 0.01216 0.01611 0.01653 0.01672 0.01915 0.01977 0.02021 0.02149 0.02156 0.02157 0.02157 0.02157 0.02159 0.02166 0.02169 0.02195 0.02205 0.02209 0.02217 0.02244 0.02245 0.02286 0.02331 0.02347 0.02349 0.03172 0.03679 0.06981 0.07037 0.07293 0.07360 0.13134 0.14166 0.15987 0.15993 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16015 0.16025 0.16047 0.16135 0.16377 0.16608 0.19873 0.21904 0.21999 0.22292 0.22658 0.22995 0.23425 0.24030 0.24828 0.24994 0.24999 0.24999 0.25386 0.26801 0.29448 0.30955 0.32704 0.32757 0.33942 0.34250 0.34258 0.34261 0.34356 0.34527 0.34769 0.34790 0.34911 0.35059 0.35163 0.35186 0.35192 0.35206 0.35215 0.35219 0.35321 0.35712 0.36526 0.42352 0.42422 0.43137 0.43468 0.45337 0.46246 0.46481 0.46492 0.47777 0.48037 0.48634 0.49285 0.50666 0.52759 0.52842 0.52850 0.55559 0.56939 RFO step: Lambda=-5.13321737D-07. 1 2 3 0.00205542 0.00000188 0.00000000 0.00000117 0.00000036 0.00000036 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 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 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 2.65932 1.86955 2.65932 1.86955 2.85056 2.82685 2.59765 2.82676 2.59756 2.68468 2.69121 2.68463 2.69120 2.85803 2.07786 2.85800 2.07787 2.66545 2.06954 2.66545 2.06958 2.65781 2.07069 2.65781 2.07070 2.67438 2.07521 2.67439 2.07521 2.67203 2.06728 2.67205 2.06728 2.09606 2.08348 2.09215 2.09214 2.09606 2.08353 1.93303 1.93303 2.04704 2.07824 2.15785 2.04719 2.07851 2.15743 2.13164 2.09907 2.05227 2.13144 2.09920 2.05235 2.23666 2.03261 2.01344 2.23629 2.03278 2.01367 2.12036 2.08390 2.07846 2.12033 2.08386 2.07855 2.12383 2.07697 2.08233 2.12378 2.07699 2.08236 2.08685 2.09469 2.10157 2.08684 2.09469 2.10158 2.08572 2.12114 2.07632 2.08571 2.12114 2.07633 2.14543 2.04059 2.09714 2.14542 2.04058 2.09716 1.95203 1.96071 1.91684 1.88320 1.85579 1.89127 1.91688 1.95204 1.96062 1.85583 1.89135 1.88312 0.00431 -3.12946 0.00438 -3.12957 0.86560 -2.28759 -2.28760 0.84240 -2.40633 0.71264 0.74745 -2.41677 -3.00911 0.09771 0.12010 -3.05627 -2.40914 0.71042 0.74462 -2.41900 -3.01040 0.09719 0.11882 -3.05677 3.13629 0.02754 0.01674 -3.09201 3.14078 0.01058 -0.02243 3.13056 3.13655 0.02741 0.01643 -3.09272 3.14063 0.01021 -0.02201 3.13075 -1.88570 0.23513 2.34135 1.29035 -2.87201 -0.76579 2.34119 -1.88577 0.23489 -0.76672 1.28950 -2.87302 -0.00152 -3.12957 3.10732 -0.02072 -0.00149 -3.12962 3.10775 -0.02038 0.01271 -3.13275 -3.14031 -0.00258 0.01247 -3.13292 -3.14032 -0.00253 3.14083 -0.00883 -0.01437 3.11916 3.14081 -0.00867 -0.01430 3.11941 3.13734 0.00333 -0.00049 -3.13449 3.13745 0.00328 -0.00044 -3.13461 0.00001 0.00001 0.00002 0.00001 0.00008 0.00004 -0.00013 0.00012 0.00001 -0.00002 0.00005 0.00005 0.00006 -0.00001 0.00003 0.00002 0.00002 0.00005 0.00002 0.00005 -0.00002 0.00004 0.00001 0.00003 0.00000 0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00008 -0.00010 -0.00007 -0.00011 0.00018 -0.00003 0.00002 0.00001 0.00011 -0.00007 -0.00004 -0.00010 0.00008 0.00002 0.00013 -0.00003 -0.00010 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00005 0.00003 0.00005 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 -0.00018 0.00000 -0.00014 0.00013 -0.00006 0.00020 0.00001 0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00007 0.00001 0.00006 0.00004 0.00001 0.00003 -0.00002 0.00011 0.00001 0.00010 0.00000 0.00012 0.00007 0.00011 0.00007 0.00000 0.00004 -0.00001 0.00004 0.00001 0.00004 0.00010 0.00011 0.00001 0.00001 0.00016 0.00016 0.00035 0.00013 -0.00048 0.00024 -0.00009 -0.00016 -0.00015 0.00010 0.00006 0.00000 0.00000 0.00000 0.00001 0.00016 -0.00017 0.00029 0.00003 -0.00033 -0.00006 0.00004 0.00004 -0.00003 0.00007 -0.00003 -0.00002 0.00007 -0.00005 0.00002 0.00006 -0.00007 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 0.00003 -0.00011 0.00008 0.00003 -0.00010 0.00007 -0.00004 0.00011 -0.00006 -0.00003 0.00011 -0.00008 -0.00009 0.00009 -0.00005 0.00004 0.00002 -0.00002 -0.00008 -0.00010 0.00017 -0.00001 -0.00008 0.00009 0.00008 0.00003 0.00003 0.00011 -0.00004 -0.00019 -0.00019 -0.00034 -0.00011 0.00047 0.00003 0.00062 -0.00007 0.00009 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-0.00023 0.00013 0.00017 0.00008 0.00010 0.00021 0.00103 0.00070 0.00072 0.00039 -0.00170 -0.00154 -0.00137 -0.00122 -0.00027 -0.00040 -0.00060 -0.00073 0.00171 0.00115 0.00206 0.00150 0.00131 0.00023 0.00095 -0.00013 -0.00003 -0.00011 -0.00018 -0.00026 0.00007 -0.00007 0.00022 0.00007 -0.00036 0.00006 0.00020 0.00062 0.00025 0.00039 -0.00029 -0.00015 -0.00183 -0.00180 -0.00190 -0.00171 -0.00168 -0.00178 -0.00154 -0.00156 -0.00135 -0.00048 -0.00050 -0.00029 0.00002 -0.00006 0.00011 0.00003 -0.00002 0.00002 -0.00042 -0.00039 -0.00010 -0.00007 0.00004 0.00007 0.00019 0.00015 0.00006 0.00001 0.00000 0.00010 0.00008 0.00018 0.00003 -0.00009 -0.00001 -0.00012 0.00003 -0.00006 0.00000 -0.00010 -0.00011 0.00000 -0.00006 0.00004 2.65937 1.86957 2.65937 1.86957 2.85093 2.82702 2.59745 2.82704 2.59748 2.68465 2.69131 2.68466 2.69132 2.85804 2.07793 2.85805 2.07793 2.66562 2.06954 2.66562 2.06953 2.65789 2.07070 2.65789 2.07070 2.67444 2.07526 2.67444 2.07526 2.67208 2.06733 2.67207 2.06733 2.09607 2.08359 2.09225 2.09225 2.09607 2.08358 1.93306 1.93306 2.04700 2.07824 2.15787 2.04697 2.07817 2.15797 2.13164 2.09900 2.05234 2.13169 2.09897 2.05232 2.23655 2.03290 2.01326 2.23664 2.03285 2.01321 2.12029 2.08407 2.07837 2.12029 2.08409 2.07835 2.12382 2.07685 2.08246 2.12384 2.07685 2.08245 2.08688 2.09460 2.10163 2.08688 2.09460 2.10163 2.08568 2.12123 2.07627 2.08569 2.12123 2.07627 2.14551 2.04049 2.09716 2.14551 2.04049 2.09716 1.95190 1.96080 1.91684 1.88324 1.85591 1.89114 1.91684 1.95190 1.96082 1.85591 1.89112 1.88325 0.00449 -3.12939 0.00448 -3.12936 0.86663 -2.28689 -2.28688 0.84279 -2.40802 0.71110 0.74608 -2.41798 -3.00938 0.09731 0.11950 -3.05700 -2.40743 0.71157 0.74668 -2.41751 -3.00910 0.09742 0.11977 -3.05690 3.13626 0.02743 0.01656 -3.09227 3.14085 0.01051 -0.02221 3.13063 3.13620 0.02747 0.01663 -3.09210 3.14088 0.01059 -0.02230 3.13059 -1.88753 0.23333 2.33945 1.28864 -2.87369 -0.76757 2.33965 -1.88733 0.23354 -0.76720 1.28900 -2.87331 -0.00150 -3.12962 3.10743 -0.02069 -0.00151 -3.12961 3.10733 -0.02077 0.01261 -3.13282 -3.14027 -0.00251 0.01267 -3.13277 -3.14027 -0.00252 3.14083 -0.00872 -0.01429 3.11934 3.14084 -0.00876 -0.01430 3.11929 3.13737 0.00327 -0.00049 -3.13459 3.13734 0.00328 -0.00050 -3.13456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000036 0.007050 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.470893e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 17 37 18 38 4 5 7 6 8 9 11 10 12 19 21 20 22 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 35 36 1.4073 0.9893 1.4073 0.9893 1.5085 1.4959 1.3746 1.4959 1.3746 1.4207 1.4241 1.4206 1.4241 1.5124 1.0996 1.5124 1.0996 1.4105 1.0952 1.4105 1.0952 1.4065 1.0958 1.4065 1.0958 1.4152 1.0982 1.4152 1.0982 1.414 1.094 1.414 1.094 1.1092 1.1025 1.1071 1.1071 1.1092 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 17 18 4 4 5 3 3 6 3 3 9 4 4 10 3 3 19 4 4 20 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 7 7 7 31 31 32 8 8 8 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 37 38 5 7 7 6 8 8 9 11 11 10 12 12 19 21 21 20 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 13 15 15 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 110.7547 110.7546 117.2865 119.0742 123.6357 117.2951 119.0898 123.6116 122.134 120.2677 117.5862 122.1225 120.2751 117.591 128.1513 116.4599 115.3619 128.1297 116.4699 115.3745 121.4876 119.3988 119.0872 121.4858 119.3962 119.0923 121.6864 119.0016 119.3088 121.6836 119.0029 119.3105 119.5678 120.0168 120.4108 119.5672 120.0169 120.4115 119.5029 121.5321 118.9646 119.5026 121.5321 118.965 122.9242 116.917 120.1573 122.9236 116.9164 120.1585 111.8431 112.3404 109.8266 107.8991 106.329 108.3619 109.8292 111.8439 112.335 106.3311 108.3666 107.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 3 21 21 21 4 4 4 22 22 22 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 13 15 14 16 6 8 6 8 9 11 9 11 19 21 19 21 10 12 10 12 20 22 20 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 31 32 33 31 32 33 34 35 36 34 35 36 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 0.2472 -179.3049 0.2509 -179.311 49.5951 -131.0693 -131.0699 48.2657 -137.8723 40.8315 42.8257 -138.4705 -172.4091 5.5983 6.8811 -175.1115 -138.0336 40.7042 42.6636 -138.5986 -172.4835 5.5687 6.8076 -175.1403 179.6959 1.578 0.959 -177.1589 179.9533 0.6061 -1.2851 179.3677 179.7114 1.5704 0.9413 -177.1997 179.9448 0.5847 -1.2613 179.3786 -108.0427 13.4717 134.1495 73.9315 -164.5542 -43.8764 134.1405 -108.0468 13.4585 -43.9297 73.883 -164.6117 -0.0872 -179.3109 178.0365 -1.1872 -0.0854 -179.3143 178.0611 -1.1678 0.7284 -179.4931 -179.9264 -0.148 0.7146 -179.5033 -179.9272 -0.1451 179.9562 -0.5057 -0.8232 178.7149 179.9551 -0.4968 -0.8191 178.729 179.7561 0.1909 -0.0281 -179.5933 179.7625 0.1879 -0.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919001 0.000000 5.604948 6.462253 0.000000 6.462394 5.604971 1.468085 0.000000 4.122810 6.418715 1.482139 2.553524 0.000000 6.418806 4.122739 2.553464 1.482232 3.095918 0.000000 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5.198731 3.427039 4.448248 4.808683 3.643049 4.640479 3.255303 4.337806 4.453102 0.000000 2.746029 7.797020 4.729620 5.889917 3.460605 5.951389 5.209322 7.102656 2.178339 6.850644 3.915602 5.516906 1.098153 7.324432 3.449206 6.089310 2.186819 6.980045 4.902592 8.460527 6.249348 7.234837 2.492334 7.400473 5.011339 5.066948 0.000000 7.801406 2.746032 5.890875 4.729418 5.953820 3.460565 7.102867 5.207525 6.851114 2.178341 5.522414 3.915637 7.325717 1.098153 6.095457 3.449234 6.983933 2.186830 8.461854 4.897619 7.233506 6.248009 7.398772 2.492430 5.074510 5.011377 8.173224 0.000000 2.597922 7.138264 4.718701 5.083066 3.468754 5.096440 5.854789 5.894023 3.915414 5.172062 2.187272 5.600713 3.435600 5.748302 1.093959 6.144535 2.166622 6.211979 6.289350 6.898370 6.760595 6.116009 5.009963 5.141857 2.515068 5.915745 4.342827 6.146469 0.000000 7.133816 2.597924 5.082585 4.718745 5.094572 3.468728 5.894214 5.855143 5.166631 3.915436 5.600585 2.187273 5.742076 3.435625 6.143304 1.093960 6.207960 2.166633 6.899491 6.289724 6.116386 6.760991 5.134401 5.010022 5.917906 2.515099 6.138259 4.342854 6.807462 0.000000 6.993356 8.955606 3.257968 4.560580 3.737333 5.494110 2.183111 5.178528 3.457012 6.867528 5.076928 5.334263 4.627674 7.878840 5.942275 6.572809 5.752280 7.749245 1.109189 6.563515 2.687389 4.855445 2.705595 7.284037 5.639225 4.436514 4.902243 8.911642 6.979917 6.798464 0.000000 5.731794 8.957121 2.792197 4.263939 2.792265 5.308008 2.184166 4.885807 2.661128 6.522826 3.868919 5.444378 3.654199 7.619403 4.611457 6.711512 4.518735 7.699668 1.102533 6.387498 3.122857 4.460208 2.459617 6.769938 4.462968 4.784725 4.132863 8.562020 5.577141 7.109250 1.788180 0.000000 7.472946 9.751431 3.363494 4.538563 4.045578 5.814971 2.156133 4.733859 4.242081 7.055968 5.119552 6.077089 5.389017 8.267403 6.104281 7.440556 6.216458 8.432329 1.107120 6.103056 2.478789 4.065278 3.881357 7.211184 5.426309 5.387940 5.874510 9.209778 7.009649 7.880268 1.773846 1.791741 0.000000 9.750702 7.469953 4.539059 3.363265 5.815066 4.044195 4.734813 2.156149 7.056009 4.237376 6.076787 5.119848 8.267118 5.384248 7.439975 6.103675 8.431802 6.213673 6.103656 1.107115 4.066440 2.479286 7.211447 3.874119 5.387638 5.428497 9.209463 5.868223 7.879473 7.009983 6.742368 6.744041 6.162813 0.000000 8.953668 6.991790 4.560337 3.257737 5.493307 3.736655 5.178471 2.183107 6.866460 3.453991 5.333114 5.077235 7.877349 4.624796 6.571234 5.942106 7.747563 5.750811 6.562871 1.109188 4.855660 2.687250 7.283141 2.699908 4.435610 5.640492 8.910039 4.898252 6.796739 6.980273 7.346417 6.946178 6.741133 1.773865 0.000000 8.954484 5.728666 4.263720 2.791648 5.306899 2.790451 4.886250 2.184103 6.520869 2.654974 5.443305 3.869098 7.616934 3.648505 6.709798 4.610740 7.697352 4.515626 6.387812 1.102555 4.461030 3.123011 6.767839 2.450301 4.784543 4.464960 8.559161 4.125666 7.107663 5.577417 6.947269 6.902318 6.743796 1.791807 1.788146 0.000000 0.989324 8.350752 6.209780 7.128235 4.728238 7.042109 6.972504 8.266261 3.939254 7.550883 4.418358 6.836859 2.540683 7.868431 3.244718 7.186477 1.986416 7.697981 6.808215 9.511087 8.040003 8.436480 4.655480 7.934059 5.373376 6.715488 2.384604 8.476890 3.569519 7.343109 7.040735 5.901548 7.685362 10.400965 9.716092 9.612569 0.000000 8.352437 0.989325 7.128755 6.209636 7.043225 4.728172 8.266525 6.971425 7.549368 3.939244 6.840709 4.418361 7.867182 2.540672 7.190527 3.244720 7.699442 1.986413 9.512626 6.805164 8.435659 8.039210 7.930199 4.655557 6.721460 5.373398 8.473884 2.384599 7.349154 3.569522 9.718063 9.615491 10.401655 7.681172 7.038406 5.897187 8.825278 0.000000 0.3750630 0.2567102 0.1859702 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= 229 229 229 229 230 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10999 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.593310756979 -845.720088854300 -0.126778097321 -845.931356187216 -0.211267332917 -845.585684342483 0.345671844733 -845.936502080047 -0.350817737563 -845.976292212698 -0.039790132651 -845.976531608146 -0.000239395448 -845.976554146629 -0.000022538483 -845.976216237677 0.000337908953 -845.976215687038 0.000000550639 -845.976217585539 -0.000001898501 -845.976217909118 -0.000000323580 -845.976217967803 -0.000000058685 -845.976217970354 -0.000000002551 -845.976217970617 -0.000000000263 -845.976217970673 -0.000000000055 -845.976217970672 0.000000000001 -845.976217971 17 8.431062034215e+02 -4.903769862906e+03 1.748189365269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44466570e-05 1.96134512e-01 -1.89862256e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022323384 0.018184741 -0.018268957 0.022317010 0.018181758 0.018253504 -0.007371040 -0.002065175 0.000402111 0.007246598 -0.001879147 -0.000243158 0.028977619 -0.021688931 0.003569811 -0.029033028 -0.021739193 -0.003703413 0.000537384 -0.014243597 0.004976373 -0.000342403 -0.014504136 -0.005159132 -0.003337441 0.017358102 0.011983359 0.003465868 0.017473118 -0.011921751 -0.011196691 0.007820015 -0.014212426 0.011233641 0.007869263 0.014265322 0.005416834 0.001724265 0.012058680 -0.005633897 0.001586834 -0.012266870 -0.010001592 -0.000659628 -0.016414895 0.009942888 -0.000744545 0.016352537 0.010090299 -0.012020727 0.003748657 -0.009953741 -0.011968231 -0.003538024 -0.000619371 0.000331090 0.000034950 0.000526874 0.000410995 0.000013981 0.006779966 -0.005679562 0.001446392 -0.006744304 -0.005589543 -0.001419971 0.004079038 -0.002793103 0.002889432 -0.004100534 -0.002797472 -0.002915255 0.001689440 -0.004836513 -0.002404179 -0.001678513 -0.004868330 0.002442145 -0.001193447 0.006988645 0.005324007 0.001193563 0.006988020 -0.005323402 -0.004541805 0.003433949 -0.003417889 0.004568065 0.003449518 0.003461970 -0.001840584 -0.003634249 0.008185190 -0.001085383 0.006577324 -0.002469208 -0.005308636 -0.007485063 -0.001377810 0.005319350 -0.007515184 0.001400197 0.001837359 -0.003638378 -0.008202137 0.001078681 0.006554244 0.002458477 -0.002172069 0.012702026 0.009480912 0.002177384 0.012716799 -0.009489530 0.029033028 0.009531374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.005574722512 -846.005617472297 -0.000042749784 -846.005617287847 0.000000184450 -846.005617630292 -0.000000342446 -846.005617657807 -0.000000027515 -846.005617662073 -0.000000004266 -846.005617662570 -0.000000000497 -846.005617662580 -0.000000000010 -846.005617662573 0.000000000007 -846.005617663 9 8.416464493898e+02 -4.850952135395e+03 1.722679553543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790956 -18.790952 -9.965370 -9.965362 -9.907082 -9.907075 -9.906364 -9.906344 -9.905006 -9.904986 -9.904906 -9.904780 -9.901369 -9.901359 -9.899560 -9.899551 -9.896776 -9.896767 -9.886635 -9.886629 -0.967866 -0.967862 -0.782570 -0.772481 -0.740381 -0.701797 -0.677043 -0.675785 -0.670648 -0.664949 -0.633999 -0.590096 -0.562591 -0.557591 -0.551113 -0.542112 -0.500661 -0.489870 -0.487814 -0.472250 -0.442476 -0.416254 -0.415002 -0.404315 -0.401035 -0.388556 -0.385542 -0.376011 -0.373798 -0.362232 -0.359189 -0.354714 -0.353964 -0.349815 -0.349087 -0.338521 -0.327603 -0.321365 -0.317588 -0.299009 -0.297972 -0.289573 -0.287448 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85944 0.94883 0.89898 1.18880 1.12056 1.14361 0.41579 0.36773 0.35816 1.13231 0.85944 0.94883 0.89898 1.18838 1.12084 1.14375 0.41534 0.36804 0.35829 1.17438 0.81385 0.74955 0.43757 0.85671 0.89262 0.83927 -0.04593 -0.07397 0.14339 1.17438 0.81385 0.74957 0.43759 0.85671 0.89260 0.83930 -0.04602 -0.07412 0.14334 1.17434 0.81382 0.74562 0.50403 0.83108 0.86548 0.90804 0.10045 0.00525 -0.26650 1.17434 0.81382 0.74562 0.50410 0.83123 0.86548 0.90793 0.10008 0.00547 -0.26643 1.17445 0.81403 0.74854 0.55766 0.88164 0.88790 0.80520 0.09936 0.17159 0.18598 1.17445 0.81403 0.74853 0.55762 0.88154 0.88796 0.80530 0.09948 0.17171 0.18587 1.17439 0.81395 0.75151 0.55886 0.81430 0.86312 0.93159 0.18211 0.10712 0.18463 1.17439 0.81395 0.75150 0.55895 0.81445 0.86317 0.93144 0.18193 0.10723 0.18462 1.17440 0.81394 0.75310 0.56469 0.82067 0.85888 0.92604 0.17113 0.13730 0.15428 1.17440 0.81394 0.75310 0.56469 0.82089 0.85884 0.92588 0.17115 0.13712 0.15429 1.17432 0.81413 0.74187 0.54410 0.85449 0.88238 0.90038 0.25068 0.17287 0.07764 1.17432 0.81413 0.74185 0.54421 0.85465 0.88232 0.90029 0.25086 0.17265 0.07786 1.17434 0.81410 0.74856 0.54151 0.83389 0.87691 0.92021 0.17109 0.13664 0.13658 1.17434 0.81410 0.74855 0.54156 0.83398 0.87696 0.92008 0.17083 0.13689 0.13671 1.17448 0.81403 0.77551 0.32808 0.79713 0.76998 0.95524 0.11224 0.06040 -0.06532 1.17448 0.81403 0.77551 0.32807 0.79727 0.76999 0.95510 0.11191 0.06048 -0.06509 1.17421 0.81433 0.72333 0.72061 0.88861 0.92807 0.90920 0.17016 0.23155 0.20111 1.17421 0.81433 0.72332 0.72075 0.88861 0.92816 0.90913 0.17014 0.23178 0.20108 0.51567 0.25133 0.51566 0.25130 0.51725 0.23785 0.51727 0.23750 0.51525 0.24527 0.51525 0.24532 0.51385 0.26842 0.51386 0.26841 0.51179 0.23945 0.51179 0.23945 0.50682 0.27226 0.50975 0.23741 0.50853 0.26669 0.50853 0.26666 0.50682 0.27225 0.50975 0.23721 0.48528 0.16186 0.48528 0.16186 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.434202 -0.434202 0.212563 0.212793 0.318395 0.318359 -0.326339 -0.326479 -0.381592 -0.381630 -0.374435 -0.374298 -0.412858 -0.413147 -0.353833 -0.354000 0.278222 0.278252 -0.761177 -0.761500 0.233001 0.233040 0.244900 0.245236 0.239474 0.239427 0.217733 0.217733 0.248756 0.248763 0.220924 0.252841 0.224778 0.224807 0.220927 0.253039 0.352864 0.352864 0.00000 1.05490572e-03 -1.46405285e-01 -9.40551624e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0027 -0.3721 -0.0002 0.3721 -111.7282 -112.3632 -107.2530 -0.0034 -19.2962 0.0184 -1.2801 -1.9150 3.1951 -0.0034 -19.2962 0.0184 0.2784 -5.9632 -0.0250 -0.0666 49.0321 -0.0938 -0.0071 8.6265 0.0475 -43.9280 -4165.3961 -2738.5633 -983.1430 0.4663 -54.3025 -0.3441 0.0147 254.7960 -0.0474 -1010.1172 -837.6396 -623.1379 -0.0345 -103.7931 -0.0626 0 -846.0056177 5.21E-9 3.348E-5 -0.9516954,-1.4237883,2.3754837,-0.0025383,-14.3462391,0.0136838 C01 [X(C18H18O2)] 0.0010549 -0.1464053 -0.0000941 @ 0.000001547 -0.000004121 -0.000019001 -0.000001614 0.000000470 0.000018092 -0.000043135 -0.000149928 0.000133084 0.000066060 -0.000065969 -0.000077960 -0.000030123 0.000032508 0.000023924 0.000007435 0.000013396 -0.000026845 0.000037549 0.000113760 -0.000070196 -0.000056887 0.000093663 0.000014139 0.000035927 -0.000078858 -0.000005208 -0.000014018 -0.000020538 -0.000018496 -0.000011391 -0.000003808 -0.000040757 -0.000008233 0.000022515 0.000033191 -0.000011805 0.000015052 -0.000004794 0.000002889 0.000009989 -0.000001521 0.000003104 0.000018183 -0.000022504 -0.000000002 0.000011509 0.000018672 -0.000015033 0.000025022 0.000016652 0.000020622 0.000018684 -0.000008913 0.000026116 0.000007114 0.000021887 -0.000001051 -0.000057675 0.000009924 0.000001753 -0.000037551 0.000015600 0.000009095 -0.000033052 -0.000019546 -0.000016459 -0.000012900 0.000019061 -0.000003924 0.000055592 -0.000001222 0.000008749 -0.000007826 0.000001196 0.000001484 -0.000008635 -0.000004440 -0.000007665 0.000001611 0.000018177 0.000007548 0.000003536 -0.000017256 -0.000006421 0.000008993 -0.000008499 0.000008939 0.000008380 0.000007472 0.000020184 0.000005015 0.000006216 -0.000020924 0.000040439 -0.000004964 -0.000017258 -0.000012305 -0.000014502 0.000018829 -0.000021040 0.000006892 -0.000027600 0.000002616 -0.000009561 0.000016747 -0.000018185 0.000011576 -0.000008274 0.000011722 0.000010615 0.000007240 0.000012622 -0.000010183 248.19139999999987 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000003049 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32295.inp" -scrdir="/scratch/" chk=000003049-Freq.chk nprocshared=12 mem=21GB #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 000003049 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000144 0.000047 0.067040 0.023624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.806444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.6205319176 236 552 236 71 71 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 0 248.19139999999987 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.949005 0.000000 5.752140 6.556225 0.000000 6.555944 5.752035 1.508452 0.000000 4.256935 6.482600 1.495904 2.565559 0.000000 6.482202 4.256871 2.565634 1.495855 3.088525 0.000000 6.634514 7.633238 1.374617 2.486009 2.530871 3.674525 0.000000 7.632990 6.633796 2.486165 1.374568 3.674577 2.530500 3.009545 0.000000 3.751096 6.880038 2.552806 3.781344 1.420672 4.090532 3.132972 4.961630 0.000000 6.882523 3.751091 3.782078 2.552595 4.092338 1.420643 4.961670 3.131381 5.162553 0.000000 3.697639 6.450191 2.532475 3.042255 1.424125 3.364893 3.712379 3.966580 2.433162 3.900013 0.000000 6.447310 3.697639 3.041744 2.532523 3.363237 1.424121 3.966608 3.712721 3.895686 2.433194 3.945042 0.000000 2.479549 7.246104 3.849573 4.950608 2.470038 5.064499 4.505811 6.136124 1.410496 5.919175 2.817585 4.824509 0.000000 7.248639 2.479546 4.951303 3.849399 5.066166 2.469992 6.136284 4.504421 5.918673 1.410497 4.828945 2.817616 6.494471 0.000000 2.404430 6.842074 3.834354 4.406795 2.471929 4.495991 4.926450 5.355134 2.821605 4.851106 1.406452 4.867737 2.452097 5.515819 0.000000 6.839383 2.404429 4.406554 3.834349 4.494894 2.471893 5.355285 4.926479 4.846903 2.821626 4.868561 1.406453 5.511257 2.452123 5.535039 0.000000 1.407254 7.230780 4.346674 5.201064 2.850944 5.233180 5.245144 6.296915 2.441796 5.785206 2.436426 5.248877 1.415219 6.315059 1.413978 5.828850 0.000000 7.230763 1.407253 5.201323 4.346566 5.233555 2.850881 6.297097 5.244444 5.782859 2.441793 5.251658 2.436432 6.312744 1.415224 5.831327 1.413987 6.336905 0.000000 6.621825 8.829822 2.597202 3.938817 3.141385 5.060937 1.512403 4.438922 3.206420 6.355510 4.356706 5.179490 4.415740 7.483864 5.312801 6.505224 5.333916 7.545793 0.000000 8.828363 6.619689 3.938860 2.596909 5.060453 3.140259 4.439296 1.512387 6.354691 3.202311 5.178808 4.357030 7.482689 4.411932 6.504163 5.312452 7.544547 5.331858 5.882340 0.000000 7.685414 7.816489 2.108439 2.621313 3.495171 3.838238 1.099553 2.765551 4.168015 5.089976 4.587167 4.183085 5.561004 6.282327 5.881051 5.563729 6.286164 6.476868 2.218331 3.996941 0.000000 7.817033 7.684924 2.621753 2.108513 3.838801 3.495003 2.765682 1.099558 5.091170 4.166950 4.182960 4.587524 6.283402 5.560019 5.563737 5.881173 6.477447 6.285702 3.996351 2.218471 2.487056 0.000000 4.639371 7.169316 2.771791 4.075512 2.178337 4.423453 2.934630 5.235030 1.095150 5.657423 3.429557 3.998233 2.165812 6.391845 3.916269 4.972779 3.429559 6.098559 2.790137 6.631071 3.886772 5.330266 0.000000 7.174067 4.639444 4.076629 2.771458 4.426441 2.178303 5.235025 2.932013 5.659084 1.095175 4.004031 3.429593 6.394362 2.165888 4.978877 3.916327 6.102973 3.429622 6.631819 2.783355 5.328581 3.884937 6.247377 0.000000 4.568107 6.451807 2.729874 2.761655 2.177614 3.169060 3.945434 3.394070 3.427315 3.432461 1.095763 4.105443 3.913340 4.500649 2.165092 5.038720 3.427016 5.203689 4.806951 4.447907 4.639556 3.642144 4.337793 3.263233 0.000000 6.446733 4.568129 2.760391 2.730016 3.165600 2.177626 3.394000 3.946470 3.426001 3.427341 4.103430 1.095767 4.494076 3.913375 5.035696 2.165116 5.198730 3.427039 4.448247 4.808682 3.643049 4.640478 3.255302 4.337806 4.453101 0.000000 2.746029 7.797020 4.729620 5.889918 3.460605 5.951388 5.209323 7.102656 2.178339 6.850644 3.915603 5.516906 1.098153 7.324432 3.449206 6.089310 2.186819 6.980044 4.902592 8.460527 6.249348 7.234837 2.492334 7.400473 5.011338 5.066948 0.000000 7.801406 2.746033 5.890875 4.729418 5.953819 3.460565 7.102867 5.207525 6.851114 2.178341 5.522414 3.915636 7.325717 1.098153 6.095456 3.449234 6.983932 2.186829 8.461853 4.897620 7.233505 6.248009 7.398771 2.492430 5.074510 5.011377 8.173224 0.000000 2.597922 7.138264 4.718702 5.083066 3.468754 5.096439 5.854790 5.894023 3.915415 5.172062 2.187272 5.600713 3.435600 5.748302 1.093959 6.144535 2.166621 6.211978 6.289350 6.898370 6.760595 6.116009 5.009962 5.141858 2.515068 5.915744 4.342827 6.146469 0.000000 7.133816 2.597924 5.082585 4.718745 5.094572 3.468728 5.894215 5.855144 5.166631 3.915437 5.600585 2.187274 5.742076 3.435625 6.143304 1.093960 6.207960 2.166634 6.899491 6.289724 6.116386 6.760991 5.134400 5.010023 5.917907 2.515099 6.138259 4.342854 6.807461 0.000000 6.993356 8.955606 3.257967 4.560580 3.737333 5.494109 2.183111 5.178528 3.457011 6.867527 5.076928 5.334263 4.627674 7.878839 5.942275 6.572809 5.752280 7.749245 1.109189 6.563515 2.687390 4.855444 2.705596 7.284037 5.639224 4.436514 4.902243 8.911642 6.979917 6.798464 0.000000 5.731794 8.957121 2.792198 4.263940 2.792265 5.308008 2.184167 4.885807 2.661128 6.522825 3.868919 5.444378 3.654200 7.619403 4.611457 6.711512 4.518735 7.699668 1.102533 6.387497 3.122858 4.460208 2.459617 6.769938 4.462967 4.784725 4.132863 8.562020 5.577141 7.109250 1.788179 0.000000 7.472945 9.751432 3.363494 4.538564 4.045578 5.814971 2.156133 4.733860 4.242081 7.055968 5.119552 6.077089 5.389017 8.267403 6.104281 7.440556 6.216458 8.432329 1.107120 6.103056 2.478790 4.065279 3.881357 7.211184 5.426309 5.387940 5.874510 9.209778 7.009649 7.880268 1.773846 1.791741 0.000000 9.750703 7.469954 4.539059 3.363265 5.815067 4.044196 4.734813 2.156150 7.056009 4.237377 6.076788 5.119848 8.267118 5.384249 7.439975 6.103676 8.431802 6.213674 6.103657 1.107115 4.066440 2.479286 7.211447 3.874119 5.387639 5.428498 9.209463 5.868224 7.879474 7.009984 6.742369 6.744041 6.162814 0.000000 8.953669 6.991791 4.560337 3.257737 5.493308 3.736656 5.178471 2.183107 6.866461 3.453992 5.333114 5.077235 7.877350 4.624796 6.571234 5.942106 7.747563 5.750811 6.562871 1.109188 4.855660 2.687250 7.283141 2.699908 4.435610 5.640492 8.910040 4.898253 6.796740 6.980274 7.346417 6.946178 6.741134 1.773865 0.000000 8.954484 5.728666 4.263719 2.791647 5.306898 2.790451 4.886249 2.184103 6.520869 2.654974 5.443305 3.869098 7.616933 3.648505 6.709798 4.610740 7.697351 4.515626 6.387812 1.102554 4.461029 3.123010 6.767838 2.450301 4.784543 4.464959 8.559161 4.125666 7.107663 5.577418 6.947269 6.902317 6.743796 1.791808 1.788146 0.000000 0.989324 8.350752 6.209780 7.128235 4.728238 7.042109 6.972504 8.266260 3.939254 7.550883 4.418358 6.836859 2.540682 7.868431 3.244718 7.186477 1.986416 7.697980 6.808215 9.511086 8.040002 8.436479 4.655479 7.934059 5.373376 6.715487 2.384604 8.476890 3.569518 7.343109 7.040734 5.901547 7.685361 10.400965 9.716092 9.612568 0.000000 8.352437 0.989324 7.128754 6.209635 7.043225 4.728171 8.266524 6.971425 7.549368 3.939244 6.840708 4.418360 7.867181 2.540671 7.190527 3.244719 7.699441 1.986413 9.512625 6.805164 8.435658 8.039209 7.930198 4.655557 6.721460 5.373397 8.473883 2.384599 7.349154 3.569522 9.718062 9.615490 10.401655 7.681172 7.038406 5.897186 8.825278 0.000000 C18H18O2 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 0 248.19139999999987 AuxInfo=1/0/N:19,20,7,8,9,11,10,12,13,15,14,16,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3750630 0.2567102 0.1859702 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10999 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.660107220408 -845.773712827588 -0.113605607180 -845.974377353355 -0.200664525767 -845.985809736551 -0.011432383196 -846.002962071256 -0.017152334706 -846.005574263574 -0.002612192317 -846.005711320359 -0.000137056785 -846.005723510374 -0.000012190015 -846.005627797531 0.000095712843 -846.005627492415 0.000000305116 -846.005628135730 -0.000000643316 -846.005628173858 -0.000000038128 -846.005628208691 -0.000000034833 -846.005628210476 -0.000000001785 -846.005628210609 -0.000000000132 -846.005628210588 0.000000000020 -846.005628211 16 8.416464898285e+02 -4.850952195514e+03 1.722679545557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397908823. IVT= 190354 IEndB= 190354 NGot= 2818572288 MDV= 2427319374 LenX= 2427319374 LenY= 2427263237 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729637. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.85D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.25D+02 2.05D+00. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.85D-01 4.85D-02. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.02D-04 1.30D-03. 76 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.70D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.69D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 9.90D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.652 0.001 243.401 26.759 0.052 178.821 326.503 0.028 479.953 69.641 0.189 393.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2856.900S 2017-04-12T23:44:07.000+02:00 -18.79096 -18.79095 -9.96537 -9.96536 -9.90708 -9.90708 -9.90636 -9.90634 -9.90501 -9.90499 -9.90491 -9.90478 -9.90137 -9.90136 -9.89956 -9.89955 -9.89678 -9.89677 -9.88663 -9.88663 -0.96787 -0.96786 -0.78257 -0.77248 -0.74038 -0.70180 -0.67704 -0.67578 -0.67065 -0.66495 -0.63400 -0.59010 -0.56259 -0.55759 -0.55111 -0.54211 -0.50066 -0.48987 -0.48782 -0.47225 -0.44248 -0.41625 -0.41500 -0.40431 -0.40103 -0.38855 -0.38554 -0.37601 -0.37380 -0.36223 -0.35919 -0.35471 -0.35396 -0.34981 -0.34909 -0.33852 -0.32760 -0.32137 -0.31759 -0.29901 -0.29797 -0.28957 -0.28745 -0.28540 -0.27996 -0.23975 -0.22595 -0.22456 -0.21317 -0.18417 -0.17702 -0.05277 -0.04339 -0.03660 -0.02928 -0.00466 0.03344 0.03395 0.04077 0.08596 0.08640 0.09959 0.10622 0.10880 0.11460 0.11827 0.13667 0.14098 0.14564 0.14752 0.15099 0.15167 0.15334 0.16119 0.16879 0.17059 0.17708 0.17830 0.18386 0.19682 0.19967 0.20742 0.21326 0.21975 0.22610 0.23794 0.25135 0.25147 0.25670 0.26041 0.27210 0.27844 0.28405 0.29015 0.29648 0.29857 0.30434 0.30896 0.31271 0.32702 0.32774 0.33707 0.33940 0.34142 0.35332 0.35961 0.36111 0.36740 0.36929 0.37747 0.38137 0.38716 0.38809 0.40165 0.40292 0.40950 0.41746 0.41796 0.42443 0.43187 0.43517 0.44052 0.44339 0.46983 0.47315 0.47733 0.49236 0.49800 0.50777 0.51911 0.53071 0.53294 0.54264 0.55670 0.55698 0.56606 0.59050 0.59933 0.61054 0.62017 0.62622 0.63736 0.63961 0.64436 0.67186 0.68307 0.68488 0.70272 0.71200 0.71384 0.72410 0.75786 0.75855 0.78893 0.79669 0.82657 0.83256 0.88067 0.88530 0.89424 0.90158 0.92213 0.92719 0.93507 0.93864 0.95925 0.98028 0.98719 0.98891 0.99988 1.03203 1.04548 1.05598 1.05758 1.08128 1.08314 1.09343 1.10104 1.10926 1.12215 1.17482 1.19205 1.21147 1.21727 1.22883 1.23113 1.25957 1.26919 1.32943 1.35257 1.38397 1.41994 1.48898 1.50293 1.71954 1.72403 22.28595 22.40028 22.48313 22.55063 22.57957 22.58066 22.58620 22.59453 22.62038 22.62483 22.66738 22.69952 22.70488 22.71188 22.73733 22.75676 22.78484 22.79495 41.51986 41.52146 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.434201 -0.434200 0.212559 0.212795 0.318349 0.318314 -0.326183 -0.326327 -0.381627 -0.381669 -0.374518 -0.374379 -0.412681 -0.412971 -0.353871 -0.354037 0.278191 0.278220 -0.761207 -0.761531 0.232958 0.232998 0.244934 0.245271 0.239453 0.239405 0.217678 0.217679 0.248758 0.248764 0.220918 0.252857 0.224781 0.224811 0.220920 0.253055 0.352866 0.352865 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 O O C C C C C C C C C C C C C C C C C C -0.081334 -0.081335 0.212559 0.212795 0.318349 0.318314 -0.093225 -0.093330 -0.136692 -0.136398 -0.135065 -0.134974 -0.195002 -0.195292 -0.105113 -0.105273 0.278191 0.278220 -0.062652 -0.062744 0.00000 1.05552847e-03 1.46381584e-01 -9.62791652e-05 2.06651724e+02 1.40692253e-03 2.43400727e+02 2.67588243e+01 5.19169714e-02 1.78821076e+02 -5.1423 -0.0004 0.0005 0.0007 3.4058 7.4795 25.6585 39.8621 52.8109 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 25.6582 39.8571 52.7980 57.2559 81.8144 95.3084 135.7943 147.1640 158.0411 207.0830 211.3698 215.4690 231.0604 263.3033 272.0211 326.8593 336.4446 352.7211 355.9914 376.1127 386.5211 392.2460 416.2488 416.4698 441.7408 471.2599 491.5166 523.9478 594.6098 619.2269 627.3763 635.8740 641.6310 673.9966 733.9254 735.3520 775.2551 806.5875 806.7518 806.9735 820.4253 828.0050 837.8412 851.4534 856.5653 928.2641 937.6362 942.2633 964.9197 966.0278 979.8607 1004.4929 1004.5384 1037.0372 1038.0732 1088.8958 1102.6455 1104.1053 1112.7723 1113.0079 1143.2653 1145.9418 1179.3005 1181.1853 1202.5730 1245.9197 1246.3511 1261.6500 1308.8101 1309.0772 1357.4162 1359.6638 1377.3620 1379.9065 1393.6207 1394.0584 1421.2681 1421.6612 1467.3608 1467.8599 1469.7666 1470.1309 1501.8699 1504.1774 1586.9096 1588.0905 1621.1638 1621.5558 1623.3141 1633.1390 2960.2437 2960.6370 3030.0499 3030.1561 3083.2918 3084.2904 3105.2217 3108.0408 3109.6570 3109.8775 3136.4825 3137.0357 3149.5694 3149.7700 3169.2535 3169.2586 3581.6619 3581.7869 5.8108 4.4135 3.6357 3.5269 5.1589 3.3479 5.0827 1.8456 1.8929 1.7895 1.5615 4.1479 2.4075 5.4016 3.1404 4.5317 3.7635 1.1380 1.1257 4.1711 4.1014 3.9218 2.9892 2.9904 4.2347 5.0218 3.1618 2.7523 5.0770 3.0417 6.5700 4.5699 6.6128 3.8785 4.1663 4.0455 4.0129 2.5129 1.9293 1.3780 1.6309 2.1251 1.5627 1.7721 1.2386 1.9162 1.3362 1.3376 1.3587 1.3473 1.9154 2.7684 2.7062 1.5125 1.5077 2.9439 1.4468 1.6986 2.5013 2.3598 1.3608 1.3450 1.1102 1.1133 2.1039 2.3732 2.5741 2.3195 1.3473 1.3468 1.5960 1.7787 4.4045 4.3550 1.2417 1.2309 3.3939 3.3694 1.0788 1.0772 1.0530 1.0531 2.7484 2.7977 6.2904 6.3509 6.7042 6.3894 6.5236 6.8079 1.0395 1.0395 1.0945 1.0945 1.0947 1.0952 1.0919 1.0902 1.0891 1.0894 1.0890 1.0889 1.0944 1.0944 1.0959 1.0959 1.0659 1.0660 0.0023 0.0041 0.0060 0.0068 0.0203 0.0179 0.0552 0.0235 0.0279 0.0452 0.0411 0.1135 0.0757 0.2206 0.1369 0.2853 0.2510 0.0834 0.0841 0.3476 0.3610 0.3555 0.3051 0.3056 0.4869 0.6571 0.4500 0.4452 1.0576 0.6872 1.5236 1.0887 1.6040 1.0381 1.3222 1.2889 1.4210 0.9632 0.7398 0.5287 0.6468 0.8584 0.6463 0.7569 0.5354 0.9728 0.6921 0.6997 0.7453 0.7408 1.0835 1.6458 1.6090 0.9584 0.9572 2.0566 1.0364 1.2200 1.8249 1.7224 1.0479 1.0406 0.9097 0.9151 1.7926 2.1705 2.3559 2.1753 1.3597 1.3598 1.7327 1.9374 4.9232 4.8858 1.4208 1.4094 4.0393 4.0124 1.3685 1.3675 1.3403 1.3410 3.6525 3.7295 9.3333 9.4370 10.3814 9.8986 10.1285 10.6982 5.3668 5.3682 5.9207 5.9210 6.1315 6.1383 6.2030 6.2051 6.2051 6.2074 6.3117 6.3136 6.3964 6.3973 6.4855 6.4854 8.0566 8.0574 0.0141 0.8781 1.6198 0.0586 0.7518 1.0498 0.0025 0.6186 0.3037 0.6582 1.7199 0.4002 0.6457 0.1374 0.0129 0.2560 5.1782 180.1403 87.6308 7.7994 10.1317 16.1403 1.1484 1.2738 2.8241 0.4348 23.2372 18.9491 0.0317 41.0488 0.1067 17.9442 3.4406 1.9414 0.3650 6.4193 2.5456 33.2597 2.8316 32.1108 20.2247 53.7023 27.2037 32.3840 9.6411 47.9663 0.6013 0.1124 0.2018 0.4337 9.6154 1.4318 3.3078 3.6418 1.1136 4.2746 43.2089 36.7692 5.1078 56.6569 179.5721 250.4204 9.8068 8.0249 0.5387 31.7013 25.9688 17.2421 11.4348 9.8724 16.9517 5.2138 42.4755 33.7777 13.9649 5.2492 5.7591 5.9544 15.4978 6.6784 3.9715 19.4689 63.8497 93.8295 6.2895 15.2451 13.1904 55.1955 55.8705 0.5401 63.6574 27.6355 21.9829 25.8984 4.2549 6.1040 48.8039 37.9526 16.2204 6.1262 3.7535 13.9669 6.5044 16.3263 3.1727 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