Gaussian 09 GINC-KIMIK2024 CBGUSER 000036336 EM64L-G09RevD.01 5-May-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 200.10399999999993 0 1 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14655.inp" -scrdir="/scratch/" chk=000036336.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036336 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 6 7 8 10 9 11 12 14 13 15 8 16 17 9 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 15 32 33 34 35 1.4269 1.4284 1.4285 1.4274 1.4261 1.4273 1.427 1.4291 1.4272 1.4261 1.5224 1.096 1.0946 1.5219 1.0949 1.0957 1.0949 1.0948 1.0944 1.096 1.5241 1.0953 1.0956 1.5217 1.096 1.0942 1.0946 1.0953 1.0957 1.0945 1.5218 1.0946 1.0962 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 8 9 12 13 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 6 6 20 3 3 3 7 7 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 10 10 28 5 5 5 11 11 30 4 4 4 15 15 32 5 5 5 14 14 34 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 11 14 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 112.7966 113.7786 113.2184 112.5973 113.2951 107.5348 109.8032 108.8484 110.2852 110.4915 109.8342 107.4034 109.7677 109.029 110.4789 110.2302 109.8848 107.6442 110.1829 108.7599 110.2916 110.203 109.7219 107.4037 109.4083 109.7927 111.0007 109.428 109.7712 110.8293 106.2841 110.8646 109.1025 111.5459 108.019 107.0206 110.2693 109.1353 109.5532 111.1407 109.6879 108.1414 108.8647 109.6887 110.791 109.9807 109.3493 106.7669 109.4083 109.6149 110.2026 110.8174 109.9694 107.51 108.76 109.977 110.7035 110.0871 109.7641 106.8831 109.057 109.8641 110.7449 110.2897 109.9451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 10 10 10 8 8 8 11 11 11 9 9 9 14 14 14 12 12 12 15 15 15 13 13 13 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 16 17 9 18 19 6 20 21 12 24 25 7 22 23 13 26 27 10 28 29 15 32 33 11 30 31 14 34 35 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 5 34 35 5 34 35 5 34 35 168.9204 48.9061 -71.3577 -179.6918 60.1589 -60.2568 171.1347 50.827 -69.4748 -87.033 154.5481 37.4048 -167.1581 72.2688 -48.2589 159.5106 40.4213 -80.1279 -177.2024 62.3543 -57.2588 -163.3447 76.7436 -43.4851 174.2556 55.01 -65.6511 -168.7621 71.4714 -49.0948 -70.9158 49.3232 170.6175 48.7922 169.0312 -69.6746 170.4134 -69.3476 51.9467 62.0662 -178.3731 -57.0673 -178.2373 -58.6766 62.6292 -56.5974 62.9633 -175.7309 -58.4917 60.7406 -178.2518 58.204 177.4363 -61.5561 177.4589 -63.3089 57.6987 -63.2983 55.431 177.3847 56.2528 174.9821 -63.0642 177.6286 -63.6421 58.3116 69.0667 -172.2592 -50.3259 -172.2644 -53.5903 68.343 -50.7229 67.9511 -170.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7893 LenP2D= 25351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.34D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00163 0.00290 0.00341 0.00402 0.00538 0.00714 0.00757 0.00866 0.01487 0.01832 0.02362 0.03624 0.04090 0.04881 0.05206 0.05277 0.05391 0.05492 0.05573 0.05712 0.05878 0.05925 0.05962 0.05997 0.06011 0.06020 0.06047 0.06214 0.06895 0.07209 0.07741 0.08865 0.10017 0.10765 0.10886 0.11042 0.11109 0.11137 0.11177 0.11206 0.11292 0.11758 0.11918 0.12482 0.13555 0.13596 0.13681 0.13896 0.14162 0.14435 0.14663 0.15803 0.17111 0.20845 0.21403 0.21767 0.21943 0.22366 0.23154 0.24135 0.24607 0.24780 0.26258 0.29997 0.30167 0.30417 0.31127 0.32582 0.34029 0.34081 0.34114 0.34131 0.34142 0.34151 0.34170 0.34191 0.34212 0.34260 0.34270 0.34290 0.34306 0.34320 0.34345 0.34398 0.34469 0.34676 0.35008 0.35471 0.38870 0.38987 0.40312 0.40862 0.41040 0.41436 0.41495 0.41599 0.41975 0.42555 RFO step: Lambda=-1.52421944D-08. 1 2 0.00091259 0.00000050 0.00000036 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.76902 2.76599 2.77551 2.77258 2.76516 2.76806 2.79438 2.76074 2.76451 2.77121 2.88415 2.09987 2.10649 2.87617 2.10609 2.10009 2.09469 2.09688 2.10525 2.09982 2.90751 2.08503 2.09838 2.87828 2.09916 2.10248 2.08945 2.09483 2.10043 2.10526 2.89723 2.08759 2.10138 2.10556 2.10143 1.96726 2.02151 1.98376 2.01730 1.99134 1.89078 1.93455 1.91989 1.89577 1.92694 1.89595 1.89252 1.92528 1.92851 1.90897 1.91381 1.89472 1.91461 1.94901 1.88348 1.91172 1.90752 1.89686 1.89032 1.92860 1.92914 1.91210 1.90730 1.89629 1.97637 1.83144 1.94111 1.89651 1.92422 1.88962 1.88391 1.93559 1.92371 1.89772 1.92561 1.89728 1.81583 1.94405 1.93213 1.93236 1.96675 1.87398 1.86975 1.93213 1.93132 1.91341 1.92144 1.89586 1.99558 1.81841 1.93748 1.91647 1.89019 1.90353 1.87709 1.91910 1.93808 1.92510 1.91122 1.89346 2.85551 0.77715 -1.31994 -3.09525 1.09785 -0.99732 2.19659 0.07377 -2.00992 -1.34364 2.87388 0.83459 -2.93818 1.25048 -0.84921 2.67313 0.59601 -1.50592 -2.88393 1.31692 -0.76686 -1.16609 3.02508 0.97856 3.00206 0.91655 -1.18635 -2.87085 1.31568 -0.78005 -1.40115 0.74388 2.82023 0.70153 2.84656 -1.36028 2.77869 -1.35947 0.71689 1.32834 -2.85004 -0.77428 -2.85459 -0.74978 1.32597 -0.77872 1.32609 -2.88135 -2.90743 -0.81716 1.28194 -0.87988 1.21039 -2.97370 1.18842 -3.00449 -0.90539 -1.32611 0.77139 2.85600 0.77494 2.87244 -1.32614 2.85414 -1.33155 0.75306 1.49788 -2.69246 -0.60992 -2.74908 -0.65623 1.42631 -0.67220 1.42065 -2.77999 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00004 0.00009 -0.00006 -0.00006 -0.00002 0.00001 0.00011 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00009 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00008 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0.00031 0.00028 -0.00017 -0.00014 -0.00020 -0.00009 -0.00006 -0.00013 -0.00015 -0.00012 -0.00019 -0.00006 -0.00010 -0.00006 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00013 0.00012 -0.00005 0.00016 -0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00000 0.00004 0.00000 -0.00009 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00005 -0.00012 0.00002 -0.00006 0.00009 0.00001 0.00000 -0.00002 -0.00002 -0.00001 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0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00005 -0.00014 -0.00021 -0.00015 -0.00024 -0.00032 -0.00026 -0.00018 -0.00026 -0.00020 2.76906 2.76603 2.77549 2.77259 2.76526 2.76803 2.79434 2.76077 2.76451 2.77131 2.88413 2.09984 2.10648 2.87618 2.10606 2.10007 2.09469 2.09689 2.10522 2.09979 2.90757 2.08505 2.09836 2.87827 2.09916 2.10250 2.08942 2.09485 2.10044 2.10525 2.89720 2.08757 2.10138 2.10555 2.10141 1.96738 2.02145 1.98374 2.01721 1.99132 1.89062 1.93462 1.91985 1.89585 1.92696 1.89599 1.89240 1.92532 1.92844 1.90905 1.91379 1.89480 1.91452 1.94903 1.88361 1.91157 1.90764 1.89686 1.89025 1.92854 1.92909 1.91223 1.90726 1.89638 1.97619 1.83157 1.94106 1.89659 1.92424 1.88964 1.88391 1.93563 1.92374 1.89777 1.92555 1.89723 1.81591 1.94400 1.93213 1.93226 1.96680 1.87400 1.86977 1.93215 1.93132 1.91333 1.92148 1.89586 1.99564 1.81832 1.93743 1.91643 1.89028 1.90355 1.87715 1.91904 1.93804 1.92504 1.91127 1.89350 2.85405 0.77565 -1.32151 -3.09596 1.09709 -0.99817 2.19737 0.07479 -2.00899 -1.34447 2.87295 0.83360 -2.93834 1.25025 -0.84949 2.67377 0.59657 -1.50535 -2.88287 1.31808 -0.76568 -1.16644 3.02482 0.97834 3.00171 0.91628 -1.18664 -2.87006 1.31654 -0.77918 -1.40065 0.74424 2.82057 0.70206 2.84695 -1.35990 2.77933 -1.35897 0.71736 1.32877 -2.84964 -0.77373 -2.85413 -0.74936 1.32655 -0.77813 1.32665 -2.88063 -2.90748 -0.81727 1.28181 -0.87982 1.21038 -2.97372 1.18857 -3.00442 -0.90533 -1.32613 0.77136 2.85595 0.77500 2.87248 -1.32612 2.85413 -1.33157 0.75301 1.49774 -2.69267 -0.61007 -2.74932 -0.65655 1.42605 -0.67238 1.42039 -2.78019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003867 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.424147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 6 7 8 10 9 11 12 14 13 15 8 16 17 9 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 15 32 33 34 35 1.4653 1.4637 1.4687 1.4672 1.4633 1.4648 1.4787 1.4609 1.4629 1.4665 1.5262 1.1112 1.1147 1.522 1.1145 1.1113 1.1085 1.1096 1.114 1.1112 1.5386 1.1034 1.1104 1.5231 1.1108 1.1126 1.1057 1.1085 1.1115 1.1141 1.5331 1.1047 1.112 1.1142 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 8 9 12 13 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 6 6 20 3 3 3 7 7 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 10 10 28 5 5 5 11 11 30 4 4 4 15 15 32 5 5 5 14 14 34 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 11 14 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 112.7154 115.8243 113.6613 115.5826 114.0956 108.3335 110.8418 110.0013 108.6194 110.4058 108.6299 108.4334 110.3106 110.4952 109.376 109.6535 108.5595 109.6993 111.67 107.9157 109.5335 109.2931 108.6821 108.3076 110.5005 110.5313 109.5553 109.2803 108.6495 113.2377 104.9338 111.2176 108.6617 110.2497 108.2673 107.9399 110.9014 110.2204 108.7316 110.3295 108.706 104.0393 111.3858 110.7027 110.7163 112.6867 107.3713 107.1285 110.7031 110.6566 109.6302 110.0906 108.6247 114.3384 104.1874 111.0095 109.8058 108.3 109.064 107.5495 109.9566 111.0438 110.3 109.505 108.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 10 10 10 8 8 8 11 11 11 9 9 9 14 14 14 12 12 12 15 15 15 13 13 13 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 8 16 17 9 18 19 6 20 21 12 24 25 7 22 23 13 26 27 10 28 29 15 32 33 11 30 31 14 34 35 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 5 34 35 5 34 35 5 34 163.6089 44.5274 -75.6271 -177.3449 62.9024 -57.1421 125.8553 4.2265 -115.1601 -76.9847 164.6609 47.8183 -168.3455 71.6473 -48.6562 153.1589 34.1488 -86.2831 -165.2373 75.4537 -43.9377 -66.8123 173.3245 56.0675 172.0052 52.5147 -67.9729 -164.4879 75.383 -44.6936 -80.28 42.6211 161.5873 40.1946 163.0957 -77.9381 159.2073 -77.8916 41.0746 76.1082 -163.2951 -44.3632 -163.556 -42.9593 75.9726 -44.6176 75.9791 -165.089 -166.5835 -46.8197 73.4498 -50.4136 69.3502 -170.3802 68.0915 -172.1447 -51.8752 -75.9804 44.1973 163.6366 44.4009 164.5786 -75.9821 163.53 -76.2923 43.1471 85.822 -154.2667 -34.9458 -157.5106 -37.5993 81.7216 -38.5141 81.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860525 0.000000 2.759643 4.609635 0.000000 4.178564 2.803234 4.448196 0.000000 4.118476 4.633226 2.753619 2.826410 0.000000 1.426866 2.382556 4.071680 4.589059 5.255220 0.000000 1.428379 4.061889 2.376617 5.260191 4.607375 2.378148 0.000000 2.379616 1.428479 4.814968 3.784405 5.192880 1.522396 3.679911 0.000000 2.378392 4.941888 1.426131 5.351135 3.880478 3.687251 1.521878 4.739197 0.000000 4.085361 1.427400 5.586588 2.390294 4.904247 3.692463 5.369077 2.392132 6.077569 0.000000 3.971363 5.666451 1.427306 4.833891 2.367646 5.347096 3.676574 5.926609 2.382438 6.428697 0.000000 4.291531 2.430510 5.324197 1.427014 3.973616 4.352700 5.595486 3.166025 5.948471 1.524070 5.858871 0.000000 4.610198 5.537422 2.371586 4.033039 1.427235 5.859705 4.667671 6.102589 3.651978 6.014286 1.521733 5.267732 0.000000 4.999541 4.152318 4.744078 1.429086 2.368628 5.662936 5.982380 4.943746 5.732114 3.696127 4.703660 2.376108 3.674363 0.000000 5.121066 4.857554 4.022037 2.380550 1.426102 6.044658 5.779484 5.677993 5.223040 4.751138 3.679993 3.665579 2.383405 1.521849 0.000000 2.072849 2.553401 4.251626 4.941486 5.668826 1.095972 2.557801 2.162351 3.973596 3.955142 5.630567 4.840938 6.113182 6.128327 6.396633 0.000000 2.059882 3.335498 4.748898 5.540056 6.079732 1.094555 2.717005 2.163888 4.062503 4.532791 5.986600 5.169810 6.666164 6.538927 6.954596 1.792555 0.000000 2.072896 4.743661 3.336181 6.187502 5.571085 2.640611 1.094886 4.073612 2.163522 6.067379 4.516401 6.363459 5.638354 6.908936 6.780391 2.876141 2.520807 0.000000 2.064306 4.062344 2.604775 5.417794 4.940543 2.630546 1.095686 3.937283 2.160986 5.432760 4.003956 5.849191 4.861433 6.271365 5.992087 2.333105 3.134427 1.793147 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85942 0.94200 0.90368 0.94498 1.18913 1.31062 0.11803 0.37842 0.44668 1.13231 0.85944 0.94233 0.89811 1.25738 1.01910 1.16892 0.40246 0.18437 0.35780 1.13230 0.85943 0.94121 0.90229 1.20294 1.01035 1.23346 0.35875 0.17460 0.41156 1.13231 0.85942 0.94173 0.90441 1.05946 1.19888 1.18597 0.22205 0.32653 0.39343 1.13230 0.85943 0.94133 0.90100 1.08176 1.11461 1.25080 0.24212 0.28353 0.42258 1.17435 0.81414 0.75063 0.58112 0.76100 0.89946 0.96009 0.00767 0.12830 0.17527 1.17435 0.81414 0.74932 0.58488 0.79994 0.87631 0.94386 0.01925 0.12041 0.17499 1.17435 0.81414 0.74979 0.59077 0.93883 0.82763 0.85309 0.14959 0.05031 0.11754 1.17435 0.81413 0.74943 0.58480 0.93045 0.77914 0.91028 0.12341 0.03923 0.15422 1.17434 0.81413 0.74687 0.59308 0.86974 0.79740 0.95316 0.12473 0.05435 0.19013 1.17435 0.81413 0.74933 0.58533 0.84713 0.83350 0.93925 0.11383 0.04158 0.16413 1.17435 0.81419 0.75073 0.56686 0.79522 0.92999 0.89604 0.05451 0.11529 0.14400 1.17435 0.81414 0.74993 0.58257 0.78759 0.91572 0.91645 0.05545 0.09709 0.15881 1.17435 0.81413 0.74987 0.58499 0.86245 0.85052 0.90615 0.07088 0.10302 0.14243 1.17435 0.81414 0.75043 0.58190 0.88445 0.78916 0.94691 0.07600 0.06833 0.16569 0.51785 0.28413 0.52206 0.30416 0.52193 0.31013 0.51841 0.27640 0.52011 0.28348 0.52194 0.30354 0.52210 0.30422 0.51874 0.28769 0.51730 0.25099 0.52110 0.31122 0.51872 0.29252 0.52198 0.29723 0.52177 0.27978 0.52168 0.30234 0.51827 0.27754 0.52201 0.30756 0.52200 0.29819 0.51833 0.28935 0.52208 0.30442 0.51785 0.28201 0.1033 -0.0356 1.8752 1.8784 -72.6511 -72.9713 -92.2285 0.1385 -3.5850 0.4212 6.6325 6.3123 -12.9449 0.1385 -3.5850 0.4212 1.1816 4.7086 -4.8639 3.2457 -2.8825 5.8628 1.3110 -1.6068 -0.6914 4.0794 -2389.4079 -2149.8112 -217.3623 7.7325 3.9441 -4.8591 -7.9145 11.1079 3.4859 -765.1291 -475.7145 -423.3857 16.9706 -4.3695 2.2945 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 0 200.10399999999993 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059199 0.000000 2.984491 4.985070 0.000000 4.843563 3.710713 5.007413 0.000000 4.518776 5.337722 2.955906 3.177833 0.000000 1.465302 2.449034 4.272503 5.327981 5.711280 0.000000 1.463701 4.212838 2.420072 5.845461 4.834078 2.438432 0.000000 2.425565 1.468735 5.065510 4.533182 5.734447 1.526224 3.738719 0.000000 2.422344 5.155377 1.463258 5.813051 3.997667 3.756997 1.522002 4.820171 0.000000 3.747570 1.467184 5.140501 2.378596 4.647062 3.592838 4.968324 2.487412 5.557361 0.000000 4.198894 6.089177 1.464794 5.231674 2.402602 5.575320 3.752628 6.212863 2.450947 5.954384 0.000000 3.403534 2.510215 4.040710 1.478721 3.117412 3.861865 4.467837 3.204787 4.647065 1.538590 4.611764 0.000000 4.861291 6.010573 2.416597 4.360673 1.462913 6.114136 4.740390 6.436981 3.703811 5.568663 1.523122 4.130312 0.000000 5.402541 4.965569 4.968772 1.460919 2.420105 6.188980 6.243532 5.589601 5.850753 3.732615 4.776517 2.487284 3.750063 0.000000 5.487643 5.531257 4.208569 2.516145 1.466462 6.471748 5.985293 6.199921 5.340196 4.539792 3.751138 3.118173 2.458112 1.533148 0.000000 2.130848 2.538161 4.378325 5.679166 6.068965 1.111205 2.605198 2.155714 4.028035 3.863809 5.787433 4.236593 6.284156 6.626397 6.767906 0.000000 2.122983 3.393038 4.994291 6.299663 6.581636 1.114708 2.834567 2.181354 4.189827 4.540597 6.272256 4.851171 6.974479 7.107192 7.429596 1.807968 0.000000 2.125320 4.915638 3.371335 6.839947 5.833353 2.733364 1.114493 4.181974 2.164280 5.806580 4.594009 5.433795 5.726815 7.240006 7.034262 2.939024 2.677624 0.000000 2.125211 4.149747 2.550164 5.990548 5.111980 2.689535 1.111320 3.974758 2.165475 5.017251 3.997659 4.634189 4.838205 6.506090 6.137381 2.377721 3.242564 1.807088 0.000000 2.539006 2.142011 5.104611 4.202597 5.385308 2.165493 3.990609 1.108463 4.818309 2.535342 6.066877 2.979334 6.270869 5.103476 5.863544 3.061891 2.636005 4.435279 4.470092 0.000000 3.366891 2.095497 6.117671 5.387728 6.827674 2.163262 4.579428 1.109620 5.783578 3.169084 7.301943 4.166436 7.541381 6.525810 7.231307 2.607041 2.396649 4.840898 4.763556 1.802195 0.000000 3.373654 6.156369 2.126977 6.872612 4.809222 4.579985 2.166259 5.785905 1.114050 6.636373 2.822611 5.737610 4.254862 6.838739 6.190417 4.738247 4.863538 2.391771 2.609952 5.837784 6.687938 0.000000 2.544885 5.357158 2.125165 5.705161 3.856363 3.965098 2.160565 4.853288 1.111175 5.601783 2.645005 4.611489 3.857102 5.602429 5.248123 4.505080 4.289467 2.602385 3.071904 4.602763 5.818672 1.807629 0.000000 4.631679 2.050455 5.691933 2.510694 5.064937 4.410892 5.716835 3.364703 6.293615 1.103352 6.470765 2.161260 5.895493 3.961899 4.698106 4.454531 5.398131 6.604435 5.586652 3.585817 3.896426 7.338735 6.453639 0.000000 4.292585 2.136559 5.951613 2.689582 5.219146 4.054467 5.649277 2.697375 6.233409 1.110414 6.683323 2.186991 6.310471 3.961286 5.053071 4.514298 4.831238 6.387945 5.846898 2.428745 3.155091 7.332997 6.110213 1.794009 0.000000 4.262545 6.374175 2.130858 5.384073 2.509773 5.713733 3.962742 6.301884 2.562323 6.174029 1.110828 4.791230 2.154184 4.782339 3.953237 6.120151 6.294880 4.673631 4.479876 5.977419 7.380971 2.953756 2.276452 6.822395 6.749990 0.000000 5.018127 7.017005 2.123683 6.259223 3.364265 6.365734 4.299667 7.143262 2.939690 6.967978 1.112586 5.662736 2.176057 5.769864 4.605024 6.473309 7.007216 5.018592 4.424399 7.068958 8.211345 2.891513 3.287691 7.430282 7.743639 1.806798 0.000000 3.153856 2.696654 3.221378 2.145123 2.772585 3.756061 3.914722 3.488453 4.033560 2.189378 3.899658 1.105688 3.438231 2.903228 2.967879 3.913956 4.820288 4.972044 3.899917 3.515620 4.511697 5.064462 4.227455 2.571154 3.105525 4.301041 4.873167 0.000000 2.949207 2.924916 3.823067 2.138797 2.972916 3.629642 4.100119 3.093516 4.169143 2.216250 4.324823 1.108535 4.097260 2.664770 3.332332 4.257174 4.475055 4.974659 4.527857 2.556638 4.102874 5.277696 3.901478 3.102524 2.518024 4.263812 5.423863 1.784177 0.000000 4.950661 5.735617 2.541232 4.325782 2.127257 6.043380 4.784599 6.362018 3.989791 5.366260 2.166289 4.075275 1.111498 3.991485 2.684004 6.026349 6.987460 5.830217 4.629772 6.371347 7.435207 4.532771 4.396302 5.521741 6.239463 3.066460 2.622815 3.195109 4.312696 0.000000 5.930139 7.082516 3.374925 5.084114 2.128635 7.213149 5.749313 7.521968 4.584379 6.549479 2.174113 5.078589 1.114056 4.232260 2.803056 7.392088 8.050127 6.685588 5.858323 7.304470 8.627950 4.979819 4.665055 6.823743 7.245257 2.605223 2.417672 4.458434 5.034538 1.807615 0.000000 6.465013 5.736269 6.027283 2.036115 3.352833 7.171489 7.338135 6.443537 6.948083 4.383492 5.749376 3.373631 4.597101 1.104704 2.172248 7.592626 8.091125 8.335998 7.571402 5.942960 7.305709 7.923073 6.687669 4.431291 4.473534 5.751073 6.690166 3.853687 3.644387 4.791437 4.904101 0.000000 5.188654 5.164639 4.960689 2.129721 2.482496 6.064877 6.082646 5.499901 5.618903 4.017558 4.707174 2.747981 3.939697 1.112003 2.158175 6.666942 6.865853 6.988119 6.529539 4.830046 6.436065 6.606641 5.169558 4.501502 4.066283 4.459887 5.744025 3.303358 2.457838 4.433621 4.413450 1.805379 0.000000 6.487631 6.634138 4.966416 3.424812 2.123051 7.535504 6.910425 7.276337 6.106668 5.594334 4.221519 4.191688 2.854384 2.185710 1.114215 7.852739 8.465097 7.934953 7.091776 6.880605 8.305856 6.865059 5.950931 5.714365 6.029750 4.331839 4.929968 4.081001 4.326498 3.215246 2.753232 2.390344 2.650355 0.000000 5.651428 5.368498 4.286304 2.620271 2.135009 6.508447 6.072295 6.251254 5.563355 4.443669 4.018812 3.193510 2.637514 2.173856 1.112029 6.626334 7.542170 7.169638 6.021842 6.101940 7.254469 6.386073 5.683609 4.375076 5.122295 4.490164 4.770686 2.807856 3.721399 2.381167 3.043067 2.656689 3.059789 1.806614 0.000000 0.5708569 0.4665240 0.2707680 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7851 LenP2D= 25344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.60D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -767.866099707685 -767.896343046847 -0.030243339163 -768.082152667158 -0.185809620310 -768.096332779247 -0.014180112089 -768.100055769869 -0.003722990622 -768.100072053525 -0.000016283657 -768.100075323367 -0.000003269842 -768.100197896129 -0.000122572762 -768.100198201800 -0.000000305671 -768.100198224773 -0.000000022973 -768.100198272256 -0.000000047483 -768.100198275408 -0.000000003152 -768.100198275429 -0.000000000020 -768.100198275461 -0.000000000033 -768.100198275 14 7.656945035965e+02 -4.063368846583e+03 1.398361720548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06263562e-02 -1.39902422e-02 7.37779021e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003842916 -0.017199842 0.014687452 0.006589597 0.005686458 -0.022733938 -0.010846347 -0.003173102 -0.016377921 0.002869637 0.006678710 -0.021708455 -0.005712993 0.011893449 0.018119666 -0.007314218 -0.007666086 0.002844821 0.008655799 -0.005637533 -0.000590246 0.006714153 0.008383202 -0.000766492 -0.009687299 0.005897957 -0.001418901 0.003638427 -0.010977931 -0.003317505 -0.001313885 -0.010163174 -0.003390464 -0.006302350 0.004289849 -0.000452021 0.002256678 0.009571018 0.001212217 0.009004708 -0.001399935 -0.004640089 -0.009869121 -0.000275712 0.004675218 -0.004968403 0.003524696 -0.009874116 -0.006852336 0.012402252 0.005234309 0.003649769 0.013700627 0.003240842 0.002491673 0.003789870 -0.010914968 0.002212094 0.000592027 0.011477427 -0.011173510 0.007912624 0.003654676 0.009121180 0.011747799 -0.000140141 0.000480082 0.001080270 0.011173326 0.000089254 -0.002992554 -0.005668364 -0.010389577 -0.000550692 0.007288219 0.002373046 -0.001532305 0.010545965 0.014365538 -0.001145567 -0.002270698 -0.000447505 0.004290256 0.012379193 -0.010898085 -0.009013126 0.004737159 0.002115916 0.000374556 -0.011266887 0.013033886 -0.007114930 0.000017626 -0.002321597 -0.014164619 0.002022781 0.003246944 -0.000506394 0.010645974 0.003982145 -0.014402080 0.001944441 -0.002636213 -0.003900036 -0.010370105 0.022733938 0.008181385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.129101181213 -768.129126322656 -0.000025141444 -768.129126186682 0.000000135974 -768.129126526917 -0.000000340234 -768.129126539566 -0.000000012649 -768.129126541432 -0.000000001867 -768.129126541435 -0.000000000003 -768.129126541435 0.000000000001 -768.129126541 8 7.645500549137e+02 -4.025389527784e+03 1.379801210498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756253 -18.755167 -18.754405 -18.745570 -18.745094 -9.942895 -9.942761 -9.942469 -9.941419 -9.938493 -9.936953 -9.935649 -9.934757 -9.922960 -9.912983 -0.937577 -0.929488 -0.921597 -0.911448 -0.906304 -0.711607 -0.698919 -0.660502 -0.657591 -0.613518 -0.566118 -0.542976 -0.538179 -0.532570 -0.513373 -0.455917 -0.453894 -0.447453 -0.436414 -0.422167 -0.418050 -0.408212 -0.401819 -0.390169 -0.383142 -0.375671 -0.373678 -0.359372 -0.344755 -0.339020 -0.333694 -0.331816 -0.326754 -0.315201 -0.301223 -0.269310 -0.261804 -0.260160 -0.249310 -0.241877 -0.207971 -0.201793 -0.193960 -0.188926 -0.183941 0.046717 0.055642 0.066867 0.068503 0.087972 0.089204 0.093341 0.098633 0.101044 0.112273 0.114518 0.128893 0.133063 0.139496 0.146641 0.151478 0.154570 0.157079 0.163852 0.168413 0.176783 0.178932 0.184016 0.190558 0.191877 0.196863 0.203053 0.206802 0.212109 0.215612 0.217160 0.220111 0.228730 0.240200 0.258475 0.261216 0.279660 0.290464 0.303151 0.307724 0.316428 0.325984 0.330627 0.333398 0.335093 0.339604 0.345617 0.347053 0.358059 0.373212 0.386051 0.393227 0.399639 0.402130 0.410526 0.426105 0.433745 0.445140 0.465951 0.489672 0.501222 0.510683 0.515823 0.537782 0.622669 0.683068 0.749251 0.760156 0.766458 0.789573 0.813934 0.840423 0.845575 0.882421 0.887160 0.894772 0.902326 0.908855 0.917581 0.921283 0.938942 0.945028 0.965991 0.969950 0.975849 0.985672 0.990802 1.011996 1.025498 1.032588 1.048999 1.056359 1.063055 1.101747 1.104477 1.111291 1.126521 1.132341 1.133594 1.149217 1.151636 1.173193 1.184621 1.205767 1.234919 1.290463 1.333609 1.351754 1.383440 1.425636 1.695718 1.731427 1.762979 1.775286 1.786077 22.451714 22.484412 22.492544 22.524562 22.536500 22.572918 22.589542 22.616864 22.628422 22.643500 41.517532 41.530516 41.538790 41.551295 41.553132 29.117895 29.117970 29.117932 29.118323 29.118516 15.959042 15.958096 15.958671 15.958458 15.958812 15.958696 15.958592 15.958747 15.958630 15.958650 2.384609 2.439640 2.468732 2.552806 2.560133 1.567047 1.571730 1.706490 1.711191 1.796965 1.739518 1.585545 1.569651 1.479333 1.452035 1.292823 1.294507 1.302804 1.392657 1.262253 1.259665 1.199152 1.332794 1.249087 1.386379 1.353622 1.374050 1.548878 1.356668 1.430248 1.407416 1.355425 1.414520 1.431636 1.334591 2.130113 2.070393 2.070308 2.139812 2.047596 2.074611 2.175023 2.297322 2.279111 2.249108 2.060460 1.912534 1.668598 1.574700 1.522967 1.348826 1.790041 1.556790 1.533509 1.355971 1.383513 1.381880 1.538770 1.428824 1.300901 1.538452 1.622504 1.333192 1.658986 1.310366 1.661331 1.323309 1.368856 1.385329 1.411008 1.375438 1.458958 1.510586 1.547964 1.496848 1.475280 1.451275 1.374964 1.521144 1.622567 1.327399 1.536455 1.455377 1.478945 1.756388 1.877478 1.985954 2.201964 1.948534 1.587019 2.081620 1.588587 1.731847 1.957784 1.819746 1.966520 1.894052 2.319417 2.077899 2.070610 2.511672 2.069873 1.619540 2.099132 2.001640 2.306326 1.808017 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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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85938 0.94427 0.91793 0.93461 1.19302 1.28334 0.14791 0.41025 0.45051 1.13237 0.85944 0.94297 0.90268 1.36215 0.95032 1.10212 0.50293 0.17097 0.34564 1.13239 0.85939 0.94434 0.91485 1.21174 1.02328 1.17678 0.38587 0.21815 0.40287 1.13237 0.85942 0.94282 0.90429 1.15738 0.97757 1.27852 0.38804 0.20371 0.43788 1.13239 0.85939 0.94391 0.91674 1.10753 1.11232 1.19272 0.29311 0.30461 0.41443 1.17443 0.81418 0.75012 0.59059 0.76427 0.88263 0.94005 0.01147 0.11721 0.18187 1.17441 0.81416 0.74708 0.60304 0.76733 0.88691 0.93645 0.01184 0.12411 0.17644 1.17441 0.81417 0.74684 0.61575 0.92755 0.84285 0.81915 0.15435 0.06741 0.11957 1.17441 0.81416 0.74722 0.60702 0.92509 0.79073 0.87395 0.12066 0.05430 0.14511 1.17443 0.81412 0.74764 0.61146 0.91282 0.70958 0.95748 0.11971 0.06204 0.21719 1.17441 0.81416 0.74729 0.60511 0.85084 0.80999 0.92958 0.12258 0.03802 0.15869 1.17444 0.81418 0.75263 0.59465 0.92549 0.68685 0.96842 0.07967 0.01220 0.21530 1.17441 0.81417 0.74787 0.60199 0.80352 0.89776 0.88778 0.07852 0.08756 0.14978 1.17441 0.81416 0.74660 0.59997 0.80693 0.89040 0.89022 0.08104 0.15671 0.14640 1.17443 0.81419 0.74891 0.59366 0.87726 0.78369 0.92399 0.07676 0.08766 0.16233 0.51058 0.28267 0.51281 0.30959 0.51309 0.31434 0.51008 0.27915 0.51148 0.28618 0.51443 0.28654 0.51341 0.31138 0.51038 0.28475 0.51425 0.25765 0.51489 0.29492 0.51052 0.29137 0.51343 0.30122 0.51246 0.25441 0.51387 0.28687 0.51023 0.28160 0.51297 0.30902 0.51470 0.27900 0.50962 0.29202 0.51347 0.29438 0.51037 0.28455 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 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273600 -0.271590 -0.269659 -0.282000 -0.277131 -0.226814 -0.241767 -0.282053 -0.252660 -0.326473 -0.250677 -0.223832 -0.243357 -0.306852 -0.242897 0.206742 0.177602 0.172568 0.210766 0.202341 0.199028 0.175211 0.204875 0.228097 0.190185 0.198105 0.185358 0.233129 0.199263 0.208176 0.178019 0.206303 0.198366 0.192148 0.205082 0.00000 1.20016896e+00 4.40001933e-01 5.87007161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0505 1.1184 1.4920 3.5753 -84.8306 -76.5399 -92.8317 -5.3671 -4.4960 2.4271 -0.0966 8.1942 -8.0976 -5.3671 -4.4960 2.4271 56.8546 21.6722 -8.8772 22.3265 14.1423 15.1431 10.4507 -1.0975 0.6187 3.1835 -2330.8571 -2338.0072 -240.2847 89.3276 -94.7270 65.1986 -36.4323 -56.6802 -14.5899 -812.2439 -461.1662 -474.4183 31.5302 -32.2622 55.0269 0 -768.1291265 5.174E-9 1.089E-5 -0.0717835,6.0921706,-6.0203871,-3.9903168,-3.342684,1.8045117 C01 [X(C10H20O5)] 1.200169 0.4400019 0.5870072 @ -0.000009137 -0.000015053 0.000000090 0.000020953 -0.000012840 0.000008035 0.000006588 -0.000013384 -0.000016151 -0.000019310 -0.000005198 -0.000007854 0.000015391 0.000021215 0.000013682 -0.000009392 0.000004974 -0.000015236 0.000009582 0.000025711 -0.000010289 -0.000018916 0.000000789 0.000001232 0.000005478 0.000029546 0.000021563 -0.000018152 -0.000004715 -0.000008083 -0.000009812 0.000006451 0.000000279 0.000020123 0.000002558 0.000000089 0.000015040 -0.000007796 -0.000001211 0.000044869 -0.000004259 0.000018564 -0.000020033 -0.000024323 -0.000008013 -0.000004928 0.000001253 0.000005203 -0.000001788 -0.000004954 0.000001436 -0.000008656 -0.000003103 -0.000012182 -0.000004510 -0.000014179 -0.000000252 0.000005828 0.000005775 -0.000001349 -0.000001489 -0.000006192 0.000000572 -0.000006352 -0.000004699 -0.000006191 -0.000006467 0.000000092 -0.000012636 -0.000008424 -0.000009487 0.000001823 0.000003555 0.000004257 0.000000887 0.000003831 0.000005247 -0.000004838 -0.000001962 0.000001771 -0.000003352 -0.000008815 -0.000008333 0.000004955 0.000007648 -0.000001737 0.000009255 0.000000384 0.000006722 -0.000000423 -0.000004472 0.000002606 -0.000000119 -0.000001555 0.000009547 -0.000002719 -0.000003762 0.000005618 0.000004579 0.000002081 0.000005090 0.000010744 0.000006579 0.000001031 0.000007909 200.10399999999993 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036336 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16074.inp" -scrdir="/scratch/" chk=000036336-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 000036336 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000043 0.051728 0.019307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.9091291865 190 440 190 60 60 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 35 35 35 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 0 200.10399999999993 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059199 0.000000 2.984491 4.985071 0.000000 4.843563 3.710714 5.007413 0.000000 4.518776 5.337723 2.955906 3.177833 0.000000 1.465302 2.449033 4.272503 5.327981 5.711280 0.000000 1.463701 4.212839 2.420072 5.845462 4.834078 2.438432 0.000000 2.425565 1.468735 5.065510 4.533183 5.734448 1.526224 3.738719 0.000000 2.422344 5.155377 1.463258 5.813052 3.997667 3.756997 1.522002 4.820171 0.000000 3.747569 1.467184 5.140501 2.378596 4.647063 3.592838 4.968323 2.487412 5.557361 0.000000 4.198894 6.089178 1.464794 5.231674 2.402602 5.575321 3.752628 6.212864 2.450947 5.954384 0.000000 3.403534 2.510216 4.040710 1.478721 3.117413 3.861865 4.467837 3.204787 4.647066 1.538590 4.611764 0.000000 4.861291 6.010574 2.416597 4.360673 1.462913 6.114136 4.740390 6.436981 3.703811 5.568663 1.523121 4.130312 0.000000 5.402541 4.965569 4.968772 1.460919 2.420106 6.188981 6.243532 5.589601 5.850753 3.732615 4.776517 2.487284 3.750063 0.000000 5.487642 5.531257 4.208569 2.516144 1.466462 6.471748 5.985292 6.199921 5.340196 4.539792 3.751137 3.118173 2.458112 1.533148 0.000000 2.130848 2.538160 4.378325 5.679166 6.068965 1.111206 2.605198 2.155714 4.028035 3.863809 5.787434 4.236593 6.284156 6.626398 6.767905 0.000000 2.122983 3.393037 4.994291 6.299663 6.581636 1.114708 2.834567 2.181354 4.189826 4.540596 6.272256 4.851170 6.974478 7.107192 7.429595 1.807968 0.000000 2.125320 4.915638 3.371335 6.839947 5.833353 2.733364 1.114493 4.181974 2.164280 5.806579 4.594009 5.433795 5.726815 7.240006 7.034262 2.939024 2.677623 0.000000 2.125210 4.149747 2.550164 5.990549 5.111980 2.689535 1.111320 3.974758 2.165475 5.017250 3.997659 4.634189 4.838205 6.506091 6.137381 2.377720 3.242563 1.807087 0.000000 2.539006 2.142011 5.104611 4.202598 5.385309 2.165492 3.990609 1.108462 4.818310 2.535341 6.066878 2.979334 6.270870 5.103477 5.863544 3.061891 2.636004 4.435278 4.470091 0.000000 3.366891 2.095496 6.117670 5.387727 6.827674 2.163262 4.579427 1.109619 5.783578 3.169083 7.301942 4.166435 7.541380 6.525810 7.231306 2.607041 2.396649 4.840897 4.763555 1.802194 0.000000 3.373655 6.156369 2.126977 6.872612 4.809222 4.579986 2.166259 5.785905 1.114049 6.636373 2.822612 5.737610 4.254862 6.838739 6.190416 4.738248 4.863538 2.391771 2.609953 5.837785 6.687938 0.000000 2.544885 5.357159 2.125164 5.705162 3.856363 3.965099 2.160565 4.853289 1.111175 5.601782 2.645005 4.611489 3.857102 5.602429 5.248123 4.505081 4.289467 2.602385 3.071904 4.602764 5.818672 1.807629 0.000000 4.631678 2.050455 5.691932 2.510694 5.064937 4.410891 5.716834 3.364704 6.293615 1.103352 6.470765 2.161260 5.895493 3.961899 4.698106 4.454531 5.398131 6.604434 5.586651 3.585817 3.896425 7.338734 6.453639 0.000000 4.292585 2.136559 5.951613 2.689583 5.219147 4.054466 5.649277 2.697374 6.233409 1.110414 6.683324 2.186991 6.310472 3.961287 5.053072 4.514298 4.831237 6.387945 5.846898 2.428745 3.155090 7.332997 6.110213 1.794009 0.000000 4.262545 6.374175 2.130858 5.384073 2.509773 5.713733 3.962742 6.301884 2.562323 6.174029 1.110827 4.791229 2.154184 4.782338 3.953237 6.120150 6.294880 4.673631 4.479876 5.977419 7.380971 2.953755 2.276452 6.822394 6.749990 0.000000 5.018127 7.017006 2.123683 6.259223 3.364265 6.365734 4.299667 7.143262 2.939690 6.967978 1.112586 5.662736 2.176057 5.769864 4.605024 6.473309 7.007215 5.018592 4.424399 7.068959 8.211344 2.891513 3.287691 7.430282 7.743639 1.806798 0.000000 3.153856 2.696654 3.221378 2.145124 2.772585 3.756061 3.914722 3.488454 4.033560 2.189378 3.899658 1.105689 3.438231 2.903229 2.967879 3.913955 4.820288 4.972043 3.899917 3.515620 4.511697 5.064462 4.227455 2.571154 3.105526 4.301040 4.873167 0.000000 2.949206 2.924916 3.823067 2.138798 2.972918 3.629641 4.100118 3.093516 4.169143 2.216249 4.324823 1.108534 4.097261 2.664770 3.332333 4.257174 4.475054 4.974658 4.527856 2.556638 4.102873 5.277696 3.901479 3.102524 2.518024 4.263812 5.423864 1.784177 0.000000 4.950661 5.735618 2.541232 4.325782 2.127257 6.043380 4.784599 6.362019 3.989791 5.366260 2.166289 4.075275 1.111498 3.991485 2.684004 6.026349 6.987459 5.830216 4.629772 6.371347 7.435206 4.532771 4.396302 5.521741 6.239464 3.066459 2.622815 3.195109 4.312697 0.000000 5.930139 7.082516 3.374925 5.084114 2.128635 7.213149 5.749314 7.521969 4.584379 6.549479 2.174113 5.078590 1.114056 4.232259 2.803056 7.392088 8.050127 6.685588 5.858324 7.304471 8.627949 4.979819 4.665055 6.823742 7.245258 2.605223 2.417672 4.458434 5.034538 1.807615 0.000000 6.465013 5.736269 6.027284 2.036115 3.352834 7.171489 7.338136 6.443537 6.948084 4.383492 5.749377 3.373631 4.597102 1.104705 2.172249 7.592626 8.091124 8.335998 7.571403 5.942961 7.305708 7.923074 6.687669 4.431292 4.473535 5.751073 6.690167 3.853687 3.644388 4.791438 4.904101 0.000000 5.188655 5.164639 4.960689 2.129721 2.482496 6.064877 6.082646 5.499901 5.618903 4.017558 4.707174 2.747981 3.939697 1.112003 2.158175 6.666942 6.865852 6.988118 6.529539 4.830047 6.436064 6.606641 5.169558 4.501502 4.066284 4.459886 5.744025 3.303358 2.457838 4.433621 4.413449 1.805379 0.000000 6.487631 6.634139 4.966416 3.424812 2.123051 7.535503 6.910425 7.276337 6.106669 5.594334 4.221520 4.191688 2.854384 2.185709 1.114215 7.852739 8.465097 7.934953 7.091776 6.880606 8.305856 6.865059 5.950930 5.714365 6.029751 4.331839 4.929968 4.081001 4.326498 3.215246 2.753232 2.390344 2.650354 0.000000 5.651428 5.368499 4.286304 2.620270 2.135009 6.508447 6.072296 6.251254 5.563356 4.443669 4.018812 3.193510 2.637515 2.173855 1.112029 6.626334 7.542170 7.169637 6.021842 6.101940 7.254468 6.386073 5.683609 4.375075 5.122295 4.490164 4.770686 2.807856 3.721399 2.381167 3.043068 2.656689 3.059788 1.806614 0.000000 C10H20O5 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 0 200.10399999999993 AuxInfo=1/0/N:6,8,7,9,10,12,11,13,14,15,1,2,3,4,5/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)/rA:35OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s4;s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5708569 0.4665240 0.2707679 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= 8515 NPrTT= 42570 LenC2= 7851 LenP2D= 25344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.60D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -767.936376362271 -767.976935865801 -0.040559503531 -768.112496055262 -0.135560189461 -768.124502551171 -0.012006495909 -768.128920570578 -0.004418019407 -768.128946361244 -0.000025790666 -768.128958737615 -0.000012376370 -768.129140964815 -0.000182227200 -768.129141172051 -0.000000207236 -768.129141297547 -0.000000125496 -768.129141333712 -0.000000036165 -768.129141341921 -0.000000008209 -768.129141341950 -0.000000000030 -768.129141341964 -0.000000000013 -768.129141342 14 7.645500740178e+02 -4.025389548069e+03 1.379801203523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.80D-15 1.00D-09 XBig12= 1.11D+02 1.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.80D-15 1.00D-09 XBig12= 1.15D+01 3.94D-01. 105 vectors produced by pass 2 Test12= 7.80D-15 1.00D-09 XBig12= 3.58D-02 1.41D-02. 105 vectors produced by pass 3 Test12= 7.80D-15 1.00D-09 XBig12= 8.55D-06 2.52D-04. 49 vectors produced by pass 4 Test12= 7.80D-15 1.00D-09 XBig12= 3.42D-10 2.57D-06. 3 vectors produced by pass 5 Test12= 7.80D-15 1.00D-09 XBig12= 3.45D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.819 3.055 136.148 -1.722 0.645 97.469 200.642 6.487 191.823 -0.504 -1.293 170.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2051.600S Fri May 5 03:11:49 2017 -18.75627 -18.75519 -18.75438 -18.74557 -18.74508 -9.94290 -9.94277 -9.94247 -9.94142 -9.93849 -9.93695 -9.93565 -9.93475 -9.92296 -9.91298 -0.93758 -0.92949 -0.92160 -0.91145 -0.90630 -0.71161 -0.69892 -0.66050 -0.65759 -0.61352 -0.56612 -0.54298 -0.53818 -0.53257 -0.51337 -0.45592 -0.45390 -0.44745 -0.43641 -0.42217 -0.41805 -0.40821 -0.40182 -0.39017 -0.38314 -0.37567 -0.37368 -0.35937 -0.34476 -0.33902 -0.33370 -0.33181 -0.32675 -0.31520 -0.30122 -0.26931 -0.26181 -0.26016 -0.24931 -0.24187 -0.20797 -0.20179 -0.19396 -0.18892 -0.18394 0.04674 0.05564 0.06686 0.06851 0.08797 0.08921 0.09334 0.09863 0.10104 0.11228 0.11452 0.12890 0.13306 0.13950 0.14665 0.15147 0.15457 0.15709 0.16387 0.16841 0.17678 0.17894 0.18401 0.19056 0.19188 0.19686 0.20305 0.20681 0.21211 0.21562 0.21717 0.22013 0.22873 0.24020 0.25848 0.26122 0.27964 0.29048 0.30318 0.30771 0.31642 0.32597 0.33062 0.33340 0.33509 0.33960 0.34561 0.34706 0.35808 0.37322 0.38606 0.39323 0.39963 0.40212 0.41054 0.42610 0.43375 0.44512 0.46594 0.48966 0.50121 0.51069 0.51581 0.53779 0.62266 0.68307 0.74926 0.76016 0.76646 0.78958 0.81393 0.84044 0.84557 0.88245 0.88717 0.89476 0.90233 0.90886 0.91758 0.92128 0.93895 0.94504 0.96599 0.96995 0.97585 0.98566 0.99081 1.01201 1.02551 1.03261 1.04900 1.05636 1.06302 1.10175 1.10448 1.11130 1.12652 1.13234 1.13360 1.14922 1.15163 1.17320 1.18462 1.20576 1.23492 1.29047 1.33361 1.35174 1.38344 1.42562 1.69572 1.73142 1.76295 1.77530 1.78610 22.45171 22.48441 22.49254 22.52456 22.53650 22.57291 22.58954 22.61686 22.62842 22.64350 41.51753 41.53052 41.53878 41.55131 41.55313 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 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273622 -0.271644 -0.269551 -0.282037 -0.277111 -0.226809 -0.241895 -0.282040 -0.252701 -0.326419 -0.250753 -0.223697 -0.243485 -0.306714 -0.242912 0.206756 0.177630 0.172591 0.210812 0.202329 0.199019 0.175196 0.204897 0.228073 0.190160 0.198138 0.185359 0.233081 0.199196 0.208219 0.178081 0.206286 0.198319 0.192146 0.205101 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 O O O O O C C C C C C C C C C -0.273622 -0.271644 -0.269551 -0.282037 -0.277111 0.157577 0.141507 0.119309 0.127392 0.091815 0.132744 0.208580 0.142815 0.097892 0.154335 0.00000 -3.80545792e-01 1.25384022e+00 -5.11696884e-01 1.46818698e+02 3.05456736e+00 1.36148175e+02 -1.72187892e+00 6.45198703e-01 9.74687293e+01 -6.5392 -1.7370 -0.0005 0.0005 0.0005 6.3026 30.2082 41.8181 51.9380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1713 41.7610 51.8765 67.1064 88.4092 105.0838 134.0637 147.0235 167.1908 178.4066 182.4234 209.5394 224.4798 285.2017 299.5597 315.3454 322.0677 335.8103 378.8193 431.9056 488.6407 508.3799 515.2692 541.5751 773.6261 779.8660 791.2773 793.3583 806.9541 837.4909 915.2270 924.9923 929.2932 941.8957 974.2518 1024.3941 1029.5035 1034.7461 1044.6651 1051.4155 1064.7599 1075.3795 1078.7480 1084.8881 1094.9121 1105.5358 1112.1626 1125.1042 1132.7951 1183.9614 1190.6377 1202.3963 1211.1870 1218.5090 1247.4042 1252.6861 1259.5560 1268.2018 1270.6907 1325.8535 1329.6683 1337.8641 1345.1640 1360.7513 1362.1401 1387.6928 1388.8299 1398.6797 1412.4426 1438.1109 1451.3385 1452.0342 1453.0314 1453.2273 1461.6868 1471.4871 1472.3548 1472.9043 1477.9036 2910.4058 2913.3552 2916.6912 2921.2345 2930.0718 2940.7831 2952.1685 2959.7513 2967.2449 2978.5286 2981.6955 2983.3057 2984.9153 2987.4655 2993.7307 2999.3654 3028.8891 3049.5141 3061.8660 3080.9496 3.4056 4.4979 3.9461 5.5870 2.9276 2.4070 3.7306 3.7212 5.2280 2.8771 2.6137 2.8938 2.4491 3.1451 2.7819 2.7744 2.6980 2.1965 3.7260 2.7785 2.3190 2.8405 2.8167 3.1316 2.7796 2.6214 1.9279 1.9875 1.6823 3.3145 2.2692 2.2148 2.3647 2.4948 2.6518 2.7752 2.7139 2.5548 2.6402 2.3304 3.6267 2.5759 3.2127 4.1700 3.6770 2.5816 2.8914 2.1833 2.0937 1.1381 1.0893 1.1382 1.1574 1.1832 1.1199 1.1230 1.1323 1.1203 1.1051 1.2115 1.2244 1.2382 1.2945 1.2675 1.2715 1.3556 1.3348 1.4705 1.5663 1.0864 1.0832 1.0835 1.0833 1.0808 1.0823 1.0850 1.0876 1.0853 1.0883 1.0584 1.0583 1.0595 1.0581 1.0600 1.0586 1.0677 1.0608 1.0650 1.1013 1.0991 1.0660 1.0965 1.0992 1.1001 1.1033 1.1048 1.1012 1.0966 1.1009 0.0018 0.0046 0.0063 0.0148 0.0135 0.0157 0.0395 0.0474 0.0861 0.0540 0.0512 0.0749 0.0727 0.1507 0.1471 0.1626 0.1649 0.1459 0.3150 0.3054 0.3262 0.4325 0.4406 0.5412 0.9802 0.9393 0.7112 0.7370 0.6454 1.3697 1.1199 1.1165 1.2032 1.3040 1.4830 1.7159 1.6947 1.6116 1.6976 1.5179 2.4225 1.7551 2.2027 2.8917 2.5972 1.8590 2.1071 1.6283 1.5830 0.9400 0.9098 0.9695 1.0004 1.0350 1.0267 1.0382 1.0584 1.0616 1.0513 1.2548 1.2755 1.3058 1.3800 1.3828 1.3900 1.5380 1.5169 1.6949 1.8411 1.3238 1.3443 1.3459 1.3475 1.3448 1.3624 1.3841 1.3892 1.3872 1.4005 5.2820 5.2922 5.3104 5.3198 5.3619 5.3938 5.4827 5.4754 5.5246 5.7564 5.7573 5.5899 5.7563 5.7802 5.8089 5.8480 5.9718 6.0336 6.0574 6.1572 0.3845 1.8065 1.9436 1.1665 0.5723 8.1915 4.1609 4.8311 13.8426 3.8661 1.8177 7.4089 10.8207 6.5272 2.1134 0.3101 1.5361 0.5894 1.2353 17.8871 4.5972 11.2705 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