Gaussian 09 GINC-KIMIK2080 CBGUSER 000084597 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11390.inp" -scrdir="/scratch/" chk=000084597.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 000084597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 2 32 4 5 8 30 31 6 9 10 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4615 0.9724 1.491 1.4908 1.4646 1.0195 1.0195 1.5498 1.5545 1.5464 1.5498 1.5466 1.5544 1.5334 1.0984 1.0997 1.5342 1.0995 1.0983 1.0943 1.0958 1.0964 1.0968 1.0971 1.0963 1.0895 1.0963 1.0972 1.0894 1.0958 1.0968 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 8 8 30 2 2 2 6 6 9 2 2 2 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 3 3 3 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 4 5 5 30 31 31 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 6 7 17 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 99.3669 106.5132 106.5436 117.2976 109.6158 109.8578 106.0293 112.4506 109.6191 110.9806 108.5003 110.2413 104.7326 112.4809 110.9667 109.6269 110.2143 108.4889 104.7458 112.8698 109.8301 109.0077 109.8116 108.9331 106.1588 112.869 109.0406 110.0069 108.8614 109.6811 106.1503 109.6979 110.4543 106.8392 110.5551 109.7434 109.4771 112.3794 111.1742 111.0896 107.9719 106.403 107.5715 110.9261 111.1847 113.6983 106.9605 105.3824 108.3118 111.1779 110.9198 113.7025 106.961 108.3104 105.3928 112.3771 111.0995 111.1731 106.4128 107.9585 107.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 32 32 1 1 1 5 5 5 1 1 1 4 4 4 30 30 30 31 31 31 2 2 2 9 9 9 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 2 2 2 11 11 11 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 6 9 10 6 9 10 7 11 12 7 11 12 6 7 17 6 7 17 8 13 14 8 13 14 8 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 7 17 3 7 17 3 7 17 3 6 17 3 6 17 3 6 17 -117.0284 117.0228 -73.2109 47.5718 162.776 45.9467 166.7294 -78.0663 73.236 -162.7745 -47.5576 -45.9056 78.084 -166.6991 55.1391 177.2496 -63.7579 -60.9897 61.1208 -179.8867 -49.2993 -172.1968 71.8825 -170.7226 66.3798 -49.5409 75.1227 -47.7749 -163.6956 -65.9011 55.2527 175.0136 57.246 178.3997 -61.8393 174.9702 -63.8761 55.8849 -164.1648 -45.2737 77.2812 70.5722 -170.5367 -47.9818 -45.9572 72.934 -164.5112 49.1922 -71.9211 172.0505 -75.2133 163.6734 47.645 170.637 49.5237 -66.5047 45.3014 164.1847 -77.2495 170.5737 -70.543 48.0228 -72.9161 45.9672 164.533 65.8908 -175.006 -55.2433 -57.2911 61.812 -178.4252 -174.9855 -55.8824 63.8804 175.6949 53.6445 -67.2144 -61.3973 176.5523 55.6934 54.4708 -67.5795 171.5616 -175.1914 -53.5865 67.4307 -53.9764 67.6286 -171.3542 61.7689 -176.6261 -55.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6184 LenP2D= 21386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.58D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00231 0.00238 0.00293 0.00443 0.00501 0.00570 0.00819 0.01323 0.02317 0.02350 0.02854 0.03859 0.04345 0.04495 0.04721 0.04803 0.05092 0.05180 0.05245 0.05357 0.05449 0.05466 0.05572 0.05648 0.05655 0.05698 0.05725 0.05838 0.06760 0.06928 0.07581 0.08226 0.08396 0.08470 0.09451 0.10867 0.14011 0.14838 0.15117 0.15501 0.15648 0.15957 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16070 0.16292 0.16807 0.17873 0.19137 0.22504 0.25570 0.25824 0.27272 0.27335 0.27905 0.28141 0.28620 0.28845 0.29623 0.32760 0.33652 0.33724 0.33773 0.33859 0.33951 0.34000 0.34018 0.34036 0.34042 0.34071 0.34090 0.34099 0.34153 0.34376 0.34657 0.34871 0.35450 0.36056 0.37640 0.44418 0.44640 0.52327 RFO step: Lambda=-2.50595572D-07. 1 2 0.00098113 0.00000084 0.00000079 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.89950 1.87378 2.90287 2.90568 2.80546 1.94254 1.94395 2.94643 2.92782 2.93774 2.94184 2.93746 2.92800 2.93712 2.09595 2.09499 2.91642 2.09654 2.08993 2.09384 2.08028 2.09027 2.08876 2.08815 2.08633 2.07945 2.08624 2.08763 2.07957 2.08031 2.08828 2.08998 1.76322 1.81338 1.81445 2.02701 1.97299 1.95749 1.92938 1.94085 1.87594 1.90671 1.92164 1.95107 1.86457 1.94996 1.90497 1.87353 1.95082 1.91706 1.86392 1.98703 1.90570 1.88979 1.91520 1.88564 1.87718 1.98368 1.88736 1.91798 1.89205 1.90251 1.87718 1.98674 1.89948 1.85158 1.91285 1.90691 1.90418 1.94105 1.92681 1.91132 1.90037 1.89479 1.88845 1.89787 1.92467 1.98431 1.88733 1.87184 1.89490 1.92451 1.89680 1.98399 1.88887 1.89683 1.86999 1.94112 1.91047 1.92703 1.89422 1.90087 1.88910 -2.08326 2.07151 -1.16047 0.94399 2.96098 0.81997 2.92443 -1.34177 1.15772 -2.95905 -0.94500 -0.82211 1.34431 -2.92483 1.06757 -3.07667 -1.02989 -1.12811 1.01084 3.05762 -0.88792 -3.03476 1.20944 -2.96523 1.17112 -0.86787 1.24837 -0.89847 -2.93746 -1.12217 0.98932 3.06681 0.99438 3.10587 -1.09982 3.11632 -1.05537 1.02212 -2.78891 -0.72231 1.41046 1.33858 -2.87800 -0.74523 -0.76465 1.30196 -2.84846 0.88832 -1.21331 3.02553 -1.25213 2.92942 0.88507 2.96541 0.86378 -1.18057 0.71580 2.78353 -1.41913 2.88171 -1.33375 0.74678 -1.30442 0.76331 2.84383 1.12216 -3.06804 -0.99015 -1.00128 1.09170 -3.11359 -3.11988 -1.02690 1.05099 3.08978 0.95818 -1.12740 -1.05176 3.09983 1.01425 0.99008 -1.14151 3.05609 -3.13708 -0.95418 1.13307 -1.03810 1.14480 -3.05113 1.00039 -3.09989 -1.01264 -0.00004 0.00004 -0.00014 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00006 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00010 0.00007 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 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 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00012 0.00002 -0.00006 -0.00008 0.00011 0.00003 0.00003 0.00007 0.00000 0.00000 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00006 -0.00008 -0.00010 -0.00004 -0.00005 -0.00004 0.00006 0.00002 0.00000 0.00001 -0.00006 0.00009 -0.00004 -0.00004 0.00004 0.00001 -0.00006 0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00004 -0.00003 0.00002 -0.00004 0.00005 0.00005 0.00000 -0.00004 -0.00004 -0.00002 0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00007 -0.00004 0.00004 0.00006 0.00002 -0.00001 -0.00001 -0.00008 0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00007 0.00001 0.00006 0.00004 0.00005 0.00009 0.00006 0.00008 -0.00005 -0.00007 -0.00004 -0.00006 -0.00009 -0.00005 -0.00015 -0.00021 -0.00018 0.00006 -0.00001 0.00002 -0.00009 -0.00013 -0.00018 -0.00002 -0.00006 -0.00012 -0.00004 -0.00009 -0.00014 0.00002 -0.00001 -0.00002 -0.00006 -0.00008 -0.00010 -0.00004 -0.00006 -0.00008 -0.00039 -0.00038 -0.00039 -0.00037 -0.00036 -0.00037 -0.00040 -0.00040 -0.00041 0.00004 0.00014 0.00009 0.00000 0.00010 0.00005 -0.00001 0.00009 0.00004 0.00018 0.00020 0.00016 0.00014 0.00016 0.00012 0.00017 0.00019 0.00016 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00004 0.00003 0.00007 0.00005 0.00006 0.00013 0.00004 0.00008 0.00016 0.00007 0.00015 0.00022 0.00013 -0.00007 -0.00011 -0.00003 -0.00017 -0.00021 -0.00013 -0.00010 -0.00015 -0.00006 0.00021 0.00009 -0.00022 0.00009 -0.00034 -0.00002 -0.00001 0.00000 -0.00012 0.00015 0.00001 -0.00003 -0.00005 0.00026 0.00014 0.00009 0.00003 0.00007 0.00012 0.00014 0.00006 0.00005 0.00004 0.00006 0.00004 0.00011 0.00007 0.00008 0.00003 0.00001 0.00006 0.00006 -0.00007 -0.00074 0.00020 -0.00009 0.00064 0.00041 0.00041 0.00022 -0.00035 -0.00012 -0.00009 0.00002 0.00031 0.00021 -0.00024 0.00024 -0.00010 -0.00002 -0.00010 0.00031 -0.00001 0.00027 -0.00009 -0.00036 -0.00015 0.00012 0.00023 -0.00011 -0.00010 0.00007 -0.00023 0.00020 0.00012 0.00012 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0.00011 -0.00028 0.00001 -0.00023 0.00001 0.00002 0.00007 -0.00012 0.00015 0.00009 -0.00001 -0.00005 0.00025 0.00014 0.00010 0.00004 0.00007 0.00011 0.00014 0.00005 0.00006 0.00004 0.00005 0.00005 0.00008 0.00008 0.00008 0.00001 0.00001 0.00006 0.00007 -0.00002 -0.00076 0.00020 -0.00003 0.00056 0.00031 0.00036 0.00017 -0.00039 -0.00006 -0.00006 0.00002 0.00031 0.00015 -0.00015 0.00021 -0.00014 0.00002 -0.00009 0.00025 0.00001 0.00025 -0.00004 -0.00040 -0.00010 0.00008 0.00020 -0.00009 -0.00015 0.00012 -0.00018 0.00020 0.00008 0.00008 -0.00024 -0.00009 -0.00002 -0.00007 0.00023 -0.00032 -0.00012 0.00022 0.00005 -0.00009 0.00007 -0.00005 0.00011 -0.00002 -0.00002 -0.00010 -0.00016 0.00014 0.00016 -0.00005 0.00002 -0.00004 -0.00034 0.00028 0.00016 -0.00003 -0.00003 0.00227 0.00256 -0.00017 -0.00040 -0.00027 -0.00043 -0.00065 -0.00052 -0.00059 -0.00077 -0.00084 0.00022 0.00003 -0.00004 0.00136 0.00124 0.00130 0.00015 0.00004 0.00010 0.00028 0.00015 0.00012 0.00070 0.00056 0.00054 0.00034 0.00020 0.00018 0.00189 0.00186 0.00187 0.00182 0.00179 0.00180 0.00200 0.00196 0.00198 0.00059 0.00071 0.00071 0.00041 0.00053 0.00052 0.00027 0.00040 0.00039 0.00007 0.00007 0.00022 0.00026 0.00025 0.00041 0.00044 0.00044 0.00060 0.00192 0.00196 0.00196 0.00191 0.00195 0.00195 0.00180 0.00184 0.00184 0.00135 0.00130 0.00122 0.00102 0.00097 0.00089 0.00124 0.00118 0.00111 -0.00022 -0.00028 -0.00005 -0.00005 -0.00011 0.00011 -0.00042 -0.00048 -0.00025 0.00000 0.00014 -0.00013 0.00020 0.00034 0.00007 -0.00003 0.00011 -0.00016 2.89959 1.87389 2.90259 2.90570 2.80523 1.94255 1.94397 2.94650 2.92770 2.93789 2.94193 2.93744 2.92795 2.93736 2.09609 2.09509 2.91646 2.09662 2.09004 2.09398 2.08033 2.09033 2.08879 2.08821 2.08637 2.07953 2.08632 2.08771 2.07959 2.08032 2.08833 2.09005 1.76320 1.81263 1.81465 2.02698 1.97355 1.95780 1.92974 1.94102 1.87556 1.90664 1.92158 1.95109 1.86488 1.95011 1.90482 1.87374 1.95067 1.91709 1.86383 1.98727 1.90572 1.89005 1.91516 1.88524 1.87708 1.98377 1.88755 1.91788 1.89191 1.90263 1.87700 1.98694 1.89956 1.85166 1.91261 1.90682 1.90416 1.94098 1.92704 1.91100 1.90026 1.89501 1.88850 1.89778 1.92474 1.98426 1.88744 1.87182 1.89488 1.92441 1.89663 1.98413 1.88903 1.89678 1.87001 1.94107 1.91013 1.92731 1.89438 1.90084 1.88906 -2.08098 2.07407 -1.16065 0.94359 2.96071 0.81954 2.92378 -1.34229 1.15713 -2.95982 -0.94584 -0.82189 1.34434 -2.92486 1.06892 -3.07542 -1.02859 -1.12796 1.01088 3.05771 -0.88764 -3.03462 1.20956 -2.96453 1.17168 -0.86733 1.24870 -0.89827 -2.93728 -1.12028 0.99118 3.06868 0.99620 3.10766 -1.09803 3.11833 -1.05340 1.02410 -2.78832 -0.72159 1.41117 1.33899 -2.87747 -0.74471 -0.76437 1.30235 -2.84807 0.88840 -1.21324 3.02575 -1.25187 2.92968 0.88548 2.96585 0.86422 -1.17997 0.71771 2.78548 -1.41718 2.88361 -1.33180 0.74873 -1.30263 0.76515 2.84567 1.12351 -3.06674 -0.98893 -1.00026 1.09267 -3.11270 -3.11864 -1.02571 1.05210 3.08956 0.95791 -1.12745 -1.05181 3.09972 1.01436 0.98966 -1.14199 3.05584 -3.13709 -0.95404 1.13294 -1.03791 1.14514 -3.05106 1.00035 -3.09979 -1.01280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000024 0.006598 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.568012e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 2 32 4 5 8 30 31 6 9 10 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5344 0.9916 1.5361 1.5376 1.4846 1.0279 1.0287 1.5592 1.5493 1.5546 1.5568 1.5544 1.5494 1.5543 1.1091 1.1086 1.5433 1.1094 1.1059 1.108 1.1008 1.1061 1.1053 1.105 1.104 1.1004 1.104 1.1047 1.1005 1.1009 1.1051 1.106 -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 = 0.0001|-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 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 2 1 1 4 8 8 30 2 2 2 6 6 9 2 2 2 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 3 3 3 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 4 5 5 30 31 31 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 6 7 17 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.0253 103.8992 103.9605 116.139 113.0441 112.156 110.5453 111.2026 107.4837 109.2463 110.102 111.7883 106.8318 111.7245 109.1469 107.3455 111.7736 109.8397 106.7948 113.8482 109.1888 108.2773 109.7327 108.0392 107.5548 113.6567 108.1375 109.8919 108.4067 109.0056 107.5547 113.8319 108.8323 106.0879 109.598 109.2577 109.1017 111.2137 110.3982 109.5103 108.8835 108.5637 108.2001 108.74 110.2757 113.6927 108.1359 107.2485 108.5695 110.2662 108.6784 113.6741 108.2242 108.6803 107.1423 111.2177 109.4617 110.4107 108.531 108.9118 108.2372 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 32 32 1 1 1 5 5 5 1 1 1 4 4 4 30 30 30 31 31 31 2 2 2 9 9 9 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 2 2 2 11 11 11 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 6 9 10 6 9 10 7 11 12 7 11 12 6 7 17 6 7 17 8 13 14 8 13 14 8 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 7 17 3 7 17 3 7 17 3 6 17 3 6 17 3 6 -119.362 118.6887 -66.4902 54.0866 169.6516 46.9806 167.5574 -76.8776 66.3325 -169.5411 -54.1445 -47.1033 77.0232 -167.5802 61.1672 -176.2801 -59.0084 -64.6359 57.9169 175.1886 -50.8742 -173.8791 69.2956 -169.8951 67.1 -49.7253 71.5261 -51.4788 -168.3041 -64.2957 56.6839 175.7154 56.9737 177.9533 -63.0153 178.5522 -60.4681 58.5633 -159.7929 -41.3851 80.8133 76.6951 -164.8972 -42.6988 -43.811 74.5967 -163.2049 50.8971 -69.5175 173.3499 -71.742 167.8435 50.7109 169.9055 49.491 -67.6416 41.0121 159.4844 -81.3104 165.1096 -76.4181 42.7871 -74.7379 43.7345 162.9396 64.2951 -175.7859 -56.7315 -57.3691 62.5499 -178.3956 -178.7559 -58.8369 60.2175 177.0312 54.8999 -64.5951 -60.2614 177.6073 58.1122 56.7274 -65.4039 175.1011 -179.7416 -54.6705 64.9203 -59.4789 65.5922 -174.817 57.318 -177.6109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461526 0.000000 4.672058 4.300719 0.000000 2.366002 1.491012 3.844597 0.000000 2.366312 1.490816 3.852410 2.546465 0.000000 3.016128 2.527830 2.451596 1.549804 2.970143 0.000000 3.017328 2.528143 2.463558 2.970402 1.549839 2.521367 0.000000 3.613857 2.954318 1.464553 2.569160 2.569808 1.533447 1.534205 0.000000 2.689989 2.489192 4.958221 1.554507 3.866168 2.519385 4.331008 3.904504 0.000000 3.737057 2.503133 4.508455 1.546420 3.239305 2.540014 3.804049 3.199278 2.455724 0.000000 3.737261 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13245 0.85930 0.95602 0.94616 1.38651 1.07346 0.94442 0.53635 0.29414 0.29921 1.15972 0.83036 0.86047 0.84718 0.93099 1.18917 0.77797 0.07524 0.39734 0.08909 1.15941 0.83091 0.84576 0.79115 1.10260 0.99557 0.96347 0.37587 0.28115 0.15987 1.17442 0.81395 0.73674 0.45958 0.79873 0.86490 0.87797 -0.03758 0.00850 -0.03211 1.17442 0.81396 0.73678 0.46256 0.80348 0.85832 0.87901 -0.04143 0.01309 -0.02881 1.17429 0.81408 0.72383 0.63224 0.89103 0.87035 0.91304 0.14052 0.13119 0.17587 1.17426 0.81412 0.72352 0.63320 0.89140 0.87175 0.91642 0.14968 0.09736 0.18244 1.17431 0.81407 0.72868 0.54984 0.88311 0.80618 0.91604 0.04370 0.05083 0.23709 1.17424 0.81420 0.72544 0.70800 0.88017 0.90754 0.92650 0.19291 0.21689 0.24289 1.17422 0.81420 0.72579 0.69999 0.92311 0.93231 0.86796 0.21264 0.25548 0.14115 1.17422 0.81420 0.72587 0.69955 0.92413 0.93207 0.86729 0.21514 0.24950 0.14096 1.17424 0.81420 0.72548 0.70839 0.87858 0.90957 0.92661 0.18995 0.21929 0.24198 0.51793 0.28990 0.51521 0.27176 0.51557 0.27800 0.51519 0.26372 0.52656 0.22884 0.51298 0.23764 0.51404 0.26670 0.51460 0.27805 0.51419 0.26832 0.51226 0.25571 0.52154 0.26045 0.51235 0.25844 0.51388 0.26565 0.52163 0.26076 0.51292 0.23751 0.51433 0.27488 0.51395 0.26824 0.51186 0.24035 0.51025 0.24832 0.49526 0.14117 1.1891 -1.0905 -0.1762 1.6230 -73.3578 -77.9960 -75.3729 5.4311 0.0889 -0.1765 2.2178 -2.4204 0.2027 5.4311 0.0889 -0.1765 -2.3880 -37.9848 8.9760 19.9020 3.1965 -0.8956 -0.7785 3.7361 16.8164 1.0619 -1140.2300 -1066.4089 -548.0884 -2.2468 -0.6444 77.2049 -16.2375 -0.4849 -3.2544 -362.4610 -287.3406 -225.9747 -3.4613 2.4081 -0.6044 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 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534351 0.000000 4.630188 4.383059 0.000000 2.417912 1.536135 3.936914 0.000000 2.420097 1.537622 3.875865 2.608667 0.000000 2.949266 2.554062 2.546439 1.559184 2.999119 0.000000 2.958055 2.561208 2.462710 3.010906 1.556754 2.531129 0.000000 3.561470 3.004565 1.484584 2.608901 2.594864 1.554255 1.543301 0.000000 2.727244 2.488012 5.083914 1.549333 3.905142 2.547940 4.358222 3.950819 0.000000 3.809994 2.520077 4.587354 1.554584 3.251238 2.578211 3.818426 3.232216 2.492394 0.000000 3.810373 2.519611 4.528312 3.251138 1.554435 3.811105 2.575850 3.221855 4.647564 3.125631 0.000000 2.727688 2.487083 4.996268 3.903242 1.549429 4.345136 2.541945 3.934386 4.922873 4.647062 2.491755 0.000000 3.951618 3.504073 2.814482 2.190438 4.010994 1.109127 3.495943 2.193156 2.839209 2.747974 4.593154 5.419703 0.000000 2.633192 2.856006 2.760743 2.178139 3.384084 1.108621 2.789704 2.170693 2.682402 3.512510 4.515167 4.455626 1.789117 0.000000 2.644920 2.864458 2.685234 3.399548 2.174777 2.794667 1.109444 2.166549 4.474312 4.525853 3.509287 2.671066 3.805612 2.594240 0.000000 3.962995 3.511952 2.675481 4.018096 2.195037 3.489469 1.105944 2.171766 5.428412 4.595177 2.749983 2.845839 4.334974 3.795297 1.787213 0.000000 4.301373 3.383414 2.084069 2.889790 2.875328 2.186178 2.174544 1.108011 4.339749 2.937608 2.924397 4.322931 2.508695 3.086048 3.080610 2.482932 0.000000 2.365213 2.774834 5.144364 2.201495 4.145037 2.779772 4.442590 4.184724 1.100835 3.474173 5.180748 4.946950 3.195614 2.451023 4.280817 5.547977 4.811257 0.000000 3.062178 2.701021 6.030970 2.195124 4.212411 3.515316 4.992899 4.781420 1.106122 2.730651 4.788089 5.059180 3.846970 3.709700 5.162923 6.027643 5.057256 1.795416 0.000000 3.757507 3.455577 5.280986 2.183128 4.758967 2.805150 5.025200 4.298320 1.105322 2.700535 5.358592 5.912389 2.645746 3.024905 5.194118 6.063140 4.581823 1.791178 1.791363 0.000000 4.545181 3.447249 5.016451 2.177510 4.299131 2.947133 4.694583 3.839107 2.572107 1.105004 4.205588 5.704767 2.703133 3.839475 5.333223 5.491055 3.530961 3.617727 2.849262 2.311716 0.000000 4.006625 2.625434 5.530162 2.196626 3.426889 3.520457 4.373046 4.101910 2.854453 1.104036 3.082042 4.603645 3.813299 4.348675 5.081528 5.104094 3.791682 3.853678 2.649106 3.225940 1.788690 0.000000 4.357680 2.986239 4.169718 2.236604 3.187434 2.756865 3.553028 2.877879 3.472112 1.100397 2.719844 4.668033 2.889370 3.825136 4.449424 4.113425 2.242252 4.362472 3.806426 3.638492 1.775670 1.789843 0.000000 4.003689 2.621360 5.486857 3.421638 2.196341 4.363497 3.518265 4.092693 4.598993 3.078313 1.103992 2.854841 5.097708 5.069317 4.345478 3.815956 3.781151 5.227454 4.482325 5.340170 4.138222 2.645434 2.903540 0.000000 4.544675 3.445741 4.927174 4.299160 2.176373 4.687211 2.941656 3.825971 5.704880 4.205815 1.104728 2.569555 5.490850 5.321029 3.831436 2.705061 3.514486 6.162413 5.846349 6.437974 5.268440 4.141399 3.686065 1.789429 0.000000 4.360638 2.989402 4.128432 3.192547 2.236295 3.550895 2.755265 2.871329 4.673530 2.724669 1.100463 3.470972 4.117125 4.444265 3.824365 2.885404 2.231712 5.331763 4.932704 5.181803 3.689726 2.911282 1.983518 1.791105 1.774288 0.000000 2.364766 2.773226 5.061372 4.142400 2.201643 4.428683 2.776388 4.169732 4.946040 5.179566 3.473736 1.100853 5.537340 4.260512 2.441141 3.205152 4.796613 4.724061 5.158030 5.964611 6.161639 5.231109 5.326345 3.852995 3.616123 4.361877 0.000000 3.757379 3.454775 5.162950 4.757501 2.182396 5.011203 2.793920 4.277267 5.912381 5.358471 2.701293 1.105068 6.055262 5.173408 3.006335 2.648732 4.560029 5.965143 6.093947 6.852673 6.437720 5.345572 5.176694 3.229444 2.311277 3.636733 1.790617 0.000000 3.062758 2.699730 5.956349 4.209708 2.195254 4.981064 3.510267 4.767158 5.058914 4.787362 2.727890 1.105970 6.018750 5.146697 3.700933 3.852051 5.041917 5.159004 4.950487 6.093457 5.846768 4.486612 4.926397 2.647793 2.843161 3.804381 1.795624 1.791453 0.000000 5.331302 5.016588 1.027950 4.281779 4.682794 2.818516 3.387453 2.110783 5.310544 4.757333 5.194100 5.916707 2.667536 3.119010 3.656121 3.620938 2.409309 5.441064 6.305828 5.293247 4.973215 5.789044 4.317374 6.096831 5.664152 4.625288 6.011437 6.122870 6.826409 0.000000 4.476136 4.576884 1.028695 4.256341 4.147450 2.832180 2.680157 2.100975 5.221355 5.181254 5.077551 5.054683 3.212235 2.625119 2.459604 2.973802 2.968693 5.061265 6.203942 5.479965 5.615163 6.094527 4.926374 6.018044 5.454783 4.857472 4.896302 5.257320 6.063228 1.690298 0.000000 0.991560 1.979732 5.613942 2.995756 2.992828 3.818515 3.821576 4.494397 2.981439 4.233086 4.228338 2.971731 4.759729 3.533823 3.538157 4.765041 5.149745 2.608380 2.973950 4.069931 4.950756 4.192179 4.898151 4.184978 4.942335 4.898529 2.596648 4.059524 2.964566 6.305745 5.463789 0.000000 0.9559901 0.9435068 0.6999730 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.64D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.539109871357 -538.640949787451 -0.101839916094 -538.881838500374 -0.240888712924 -538.883646216489 -0.001807716115 -538.891876417799 -0.008230201310 -538.892077868727 -0.000201450928 -538.892083939619 -0.000006070891 -538.892011312617 0.000072627002 -538.892011795591 -0.000000482975 -538.892011783401 0.000000012190 -538.892011851417 -0.000000068016 -538.892011852789 -0.000000001372 -538.892011853133 -0.000000000344 -538.892011853151 -0.000000000018 -538.892011853151 -0.000000000001 -538.892011853 15 5.366949721853e+02 -2.932307666134e+03 1.018315317484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67811647e-01 -4.29054965e-01 -6.93329922e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 0.000254035 0.007678651 0.023231775 0.000307980 -0.008315121 -0.022679606 -0.006585483 0.013019624 0.000177947 0.027280941 0.003123897 -0.003406294 -0.024113709 0.006530691 -0.003828450 -0.002103673 -0.009455727 -0.001843179 0.001921111 0.002546523 -0.000130727 0.000958852 -0.004032328 0.003836943 -0.003712627 -0.001247314 0.005322232 -0.002555653 -0.000787282 -0.004750313 0.002435832 -0.001163907 -0.004677304 0.003552827 -0.000912001 0.005602179 0.005279796 0.002107584 -0.003828175 -0.002288458 -0.000469412 0.006590193 0.001514020 -0.000765873 0.007011012 -0.003181572 0.002564414 -0.002921563 -0.000601834 0.000342506 -0.008208468 -0.003327243 0.000297960 0.004335588 -0.000832597 -0.006348055 -0.002550705 0.002755246 0.003901072 -0.004775990 0.005736597 0.001283020 0.003421846 -0.002764203 -0.005060599 -0.000508329 -0.006315109 0.004180217 -0.004341763 0.002497785 -0.005244071 -0.000496371 -0.005417662 0.001716507 0.003533273 0.006450850 0.004135774 -0.004372896 0.003269928 0.000181172 0.004223390 -0.002398220 0.004074281 -0.004693908 0.000669226 -0.006106069 -0.002647694 0.006967729 0.008790140 -0.006467602 -0.005240746 0.000000953 0.011760889 -0.000413968 -0.016567225 0.008082070 0.027280941 0.006887552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.902169778666 -538.902183167162 -0.000013388496 -538.902183121014 0.000000046148 -538.902183199818 -0.000000078804 -538.902183205780 -0.000000005961 -538.902183206479 -0.000000000699 -538.902183206494 -0.000000000015 -538.902183206502 -0.000000000007 -538.902183207 8 5.360868604443e+02 -2.917022428593e+03 1.011182631822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769036 -14.028311 -13.964520 -9.933746 -9.932825 -9.919076 -9.880367 -9.879977 -9.878617 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0.888970 0.898404 0.902982 0.951745 0.952984 0.970014 0.980222 0.998150 1.008226 1.027385 1.030729 1.046668 1.065502 1.091263 1.100794 1.104891 1.126536 1.152876 1.172170 1.185112 1.188134 1.211433 1.226296 1.260402 1.283728 1.318552 1.325054 1.387393 1.425287 1.492475 1.536580 1.558847 1.701888 22.480569 22.565721 22.599415 22.641316 22.660185 22.666053 22.695907 22.698564 22.715421 31.506615 31.548577 41.477944 29.119037 22.049961 22.049024 15.960768 15.960804 15.959936 15.955600 15.956269 15.955517 15.956288 15.955628 15.955606 2.396686 1.693576 1.880069 1.382822 1.757490 1.484512 1.317006 1.380937 1.390650 1.449874 1.433590 1.418208 1.321686 1.173307 1.139257 1.323376 1.133666 1.196299 1.205794 1.057164 1.331899 1.431884 1.094032 1.092938 1.324505 1.115467 1.255870 1.304456 1.325265 1.279745 1.279738 1.433495 1.407453 2.337746 1.947841 1.710686 2.678222 1.384389 1.209004 1.215992 1.580725 1.062958 1.339846 1.304939 1.218537 1.237774 1.158085 1.149501 1.227659 1.324528 1.133242 1.416705 1.046270 0.998984 1.223632 1.202931 1.047412 1.033774 1.409444 1.405083 1.499810 1.305716 1.412900 1.652053 1.683855 1.360230 1.646015 1.275350 1.777339 1.471711 1.657594 1.388535 1.410262 1.432869 1.332579 1.839887 2.061115 1.705563 1.986569 2.219455 2.556569 2.136197 2.121243 2.206183 1.768687 1.809921 2.526621 2.043442 1.943607 2.256017 2.202796 2.022205 2.058132 2.184314 2.171812 2.124640 2.101685 2.138698 2.114768 2.346447 2.555511 2.626416 2.722709 2.796364 3.001913 2.994725 3.078194 2.942552 3.083670 2.874000 2.718644 2.835668 2.877461 2.803113 2.895064 2.751615 2.767251 2.719557 2.689931 2.772953 2.750980 2.689295 2.726136 2.774098 2.746105 2.917112 2.709401 2.752928 2.963673 2.755495 3.106884 2.874293 3.232358 3.993561 4.055117 4.591351 57.421755 57.412960 57.405673 57.391511 57.393089 57.391150 57.391821 57.385263 57.391073 80.071147 80.066517 105.850518 5.360868604443D+02 PT1586.300S 2017-06-14T16:55:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.428002 -0.157533 -0.505756 0.334904 0.328608 -0.466432 -0.454162 -0.203861 -0.788784 -0.746861 -0.742925 -0.788287 0.192176 0.213033 0.206431 0.221090 0.244596 0.249379 0.219259 0.207347 0.217493 0.232026 0.218011 0.229212 0.220464 0.217616 0.249576 0.210788 0.217807 0.247790 0.241427 0.363570 0.00000 -9.91908 -9.88037 -9.87998 -9.87862 -9.87853 -9.87360 -9.87221 -0.93780 -0.80210 -0.77764 -0.72431 -0.66784 -0.64645 -0.61503 -0.60571 -0.60169 -0.52561 -0.50811 -0.46899 -0.44266 -0.41880 -0.41364 -0.40517 -0.38875 -0.38167 -0.36961 -0.36346 -0.35090 -0.34864 -0.33351 -0.32983 -0.32449 -0.31642 -0.30609 -0.30036 -0.29377 -0.29130 -0.27998 -0.27089 -0.26281 -0.21950 -0.17688 -0.16851 0.00962 0.06713 0.07148 0.08416 0.09707 0.10265 0.10732 0.11802 0.12072 0.12316 0.13705 0.14067 0.14683 0.14905 0.15621 0.16324 0.17178 0.17855 0.17982 0.18520 0.19428 0.19930 0.20711 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76904 -14.02831 -13.96452 -9.93375 -9.93282 -9.91908 -9.88037 -9.87998 -9.87862 -9.87853 -9.87360 -9.87221 -0.93780 -0.80210 -0.77764 -0.72431 -0.66784 -0.64645 -0.61503 -0.60571 -0.60169 -0.52561 -0.50811 -0.46899 -0.44266 -0.41880 -0.41364 -0.40517 -0.38875 -0.38167 -0.36961 -0.36346 -0.35090 -0.34864 -0.33351 -0.32983 -0.32449 -0.31642 -0.30609 -0.30036 -0.29377 -0.29130 -0.27998 -0.27089 -0.26281 -0.21950 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13253 0.85927 0.95935 0.95144 1.37946 1.07616 0.91449 0.55278 0.32121 0.30651 1.16003 0.83006 0.88121 0.88978 0.91558 1.17121 0.71168 0.07804 0.40042 0.10571 1.15937 0.83104 0.83710 0.78792 1.12966 0.95922 0.97172 0.43054 0.25635 0.18856 1.17449 0.81393 0.73815 0.47742 0.78690 0.85789 0.87038 -0.01807 0.01356 -0.03337 1.17449 0.81393 0.73765 0.48100 0.79281 0.85102 0.87117 -0.02337 0.01830 -0.03271 1.17432 0.81411 0.72288 0.64362 0.88477 0.85958 0.91161 0.13868 0.11074 0.17303 1.17429 0.81414 0.72278 0.64199 0.88614 0.86676 0.91229 0.14789 0.09462 0.18055 1.17438 0.81410 0.72761 0.56037 0.87636 0.79343 0.90680 0.04256 0.04288 0.21348 1.17426 0.81422 0.72492 0.71231 0.87871 0.90176 0.92594 0.18852 0.20660 0.23965 1.17424 0.81422 0.72455 0.71105 0.92067 0.92787 0.86144 0.21255 0.24567 0.13857 1.17424 0.81422 0.72461 0.71090 0.92126 0.92772 0.86109 0.21479 0.24011 0.13921 1.17426 0.81422 0.72492 0.71283 0.87687 0.90491 0.92521 0.18579 0.21212 0.23841 0.51327 0.30271 0.51048 0.28214 0.51098 0.28629 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-3.1180 -21.6957 11.7281 19.1002 2.1614 -1.6976 -1.6461 1.2891 18.5835 0.0033 -1143.0217 -1037.0781 -567.1820 5.0941 1.1531 86.9637 -13.2540 0.4811 -12.9508 -371.3921 -292.9958 -225.2639 -4.2849 -1.0028 1.2039 0 -538.9021832 3.985E-9 3.148E-5 0.5704325,-0.8856129,0.3151804,3.7678223,-0.2408986,-0.2759167 C01 [X(C9H20N2O1)] 0.4242474 -0.256326 -0.0543523 @ 0.000076071 0.000059777 -0.000050481 0.000014558 0.000015313 -0.000053285 0.000052936 -0.000059770 -0.000002713 -0.000026823 -0.000045276 0.000071805 0.000009531 -0.000057196 0.000018060 0.000023146 -0.000093938 -0.000027882 0.000014852 -0.000013134 -0.000032011 -0.000050482 0.000136279 0.000076105 -0.000050672 -0.000010966 0.000003940 -0.000024323 -0.000016234 -0.000017440 0.000020272 0.000031258 0.000014953 0.000010082 -0.000001025 -0.000022643 0.000028916 0.000015862 0.000003051 -0.000013379 0.000024353 0.000025501 0.000004056 0.000016796 0.000022040 -0.000027870 0.000009528 0.000010987 0.000009759 -0.000001628 -0.000016868 -0.000027013 -0.000021335 0.000011310 0.000007293 -0.000023582 0.000003278 -0.000006160 0.000014991 -0.000023403 0.000014380 0.000012547 0.000015914 -0.000018490 -0.000006028 -0.000007978 -0.000010706 0.000016768 -0.000010589 0.000015215 -0.000018334 -0.000003646 -0.000021742 0.000029687 0.000022188 0.000004288 -0.000003745 -0.000010798 0.000007320 0.000002200 -0.000004644 -0.000004234 0.000015459 -0.000031552 -0.000015581 -0.000018509 0.000001345 -0.000014221 0.000031468 -0.000001961 -0.000011455 0.000005244 0.000016670 0.000010478 -0.000046829 0.000000747 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000084597 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.inp" -scrdir="/scratch/" chk=000084597-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000380 0.000066 0.031616 0.008096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.867832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.8507408589 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534351 0.000000 4.630188 4.383059 0.000000 2.417912 1.536135 3.936914 0.000000 2.420097 1.537622 3.875866 2.608668 0.000000 2.949266 2.554061 2.546439 1.559183 2.999119 0.000000 2.958055 2.561208 2.462710 3.010907 1.556754 2.531129 0.000000 3.561470 3.004564 1.484585 2.608901 2.594865 1.554255 1.543301 0.000000 2.727243 2.488011 5.083915 1.549333 3.905142 2.547941 4.358222 3.950819 0.000000 3.809994 2.520077 4.587355 1.554585 3.251239 2.578211 3.818427 3.232217 2.492394 0.000000 3.810372 2.519611 4.528312 3.251138 1.554435 3.811105 2.575850 3.221855 4.647564 3.125631 0.000000 2.727688 2.487083 4.996269 3.903242 1.549429 4.345136 2.541944 3.934386 4.922873 4.647062 2.491755 0.000000 3.951618 3.504072 2.814482 2.190438 4.010995 1.109127 3.495943 2.193156 2.839209 2.747975 4.593154 5.419703 0.000000 2.633192 2.856005 2.760743 2.178139 3.384084 1.108621 2.789704 2.170693 2.682402 3.512510 4.515166 4.455626 1.789117 0.000000 2.644920 2.864457 2.685235 3.399547 2.174776 2.794667 1.109444 2.166548 4.474312 4.525853 3.509287 2.671065 3.805612 2.594239 0.000000 3.962995 3.511953 2.675481 4.018097 2.195037 3.489470 1.105944 2.171767 5.428412 4.595177 2.749983 2.845839 4.334974 3.795297 1.787214 0.000000 4.301373 3.383414 2.084069 2.889790 2.875328 2.186178 2.174544 1.108012 4.339750 2.937609 2.924397 4.322931 2.508696 3.086048 3.080610 2.482932 0.000000 2.365213 2.774833 5.144364 2.201494 4.145037 2.779772 4.442590 4.184724 1.100835 3.474172 5.180748 4.946950 3.195614 2.451022 4.280816 5.547977 4.811257 0.000000 3.062178 2.701020 6.030971 2.195123 4.212411 3.515316 4.992899 4.781420 1.106122 2.730651 4.788088 5.059180 3.846970 3.709699 5.162922 6.027643 5.057256 1.795416 0.000000 3.757506 3.455576 5.280986 2.183128 4.758967 2.805150 5.025201 4.298320 1.105322 2.700534 5.358591 5.912389 2.645746 3.024905 5.194118 6.063140 4.581823 1.791178 1.791362 0.000000 4.545181 3.447249 5.016451 2.177510 4.299131 2.947132 4.694583 3.839108 2.572107 1.105004 4.205588 5.704767 2.703134 3.839475 5.333223 5.491055 3.530961 3.617727 2.849262 2.311715 0.000000 4.006625 2.625434 5.530163 2.196626 3.426889 3.520457 4.373047 4.101910 2.854453 1.104036 3.082041 4.603644 3.813300 4.348674 5.081527 5.104094 3.791683 3.853678 2.649105 3.225939 1.788690 0.000000 4.357680 2.986239 4.169718 2.236605 3.187435 2.756865 3.553028 2.877879 3.472112 1.100397 2.719844 4.668033 2.889370 3.825135 4.449424 4.113425 2.242252 4.362472 3.806426 3.638492 1.775670 1.789843 0.000000 4.003689 2.621361 5.486858 3.421639 2.196341 4.363497 3.518266 4.092693 4.598993 3.078313 1.103993 2.854841 5.097709 5.069317 4.345478 3.815956 3.781151 5.227454 4.482325 5.340170 4.138223 2.645434 2.903541 0.000000 4.544676 3.445742 4.927174 4.299160 2.176373 4.687212 2.941656 3.825971 5.704881 4.205816 1.104728 2.569555 5.490850 5.321029 3.831436 2.705060 3.514486 6.162413 5.846349 6.437974 5.268440 4.141400 3.686065 1.789429 0.000000 4.360638 2.989402 4.128432 3.192547 2.236296 3.550895 2.755265 2.871329 4.673530 2.724669 1.100464 3.470972 4.117125 4.444265 3.824365 2.885404 2.231712 5.331763 4.932704 5.181802 3.689726 2.911282 1.983518 1.791105 1.774288 0.000000 2.364767 2.773226 5.061372 4.142400 2.201642 4.428684 2.776387 4.169732 4.946040 5.179566 3.473735 1.100852 5.537340 4.260512 2.441140 3.205152 4.796613 4.724061 5.158029 5.964611 6.161639 5.231109 5.326345 3.852995 3.616122 4.361877 0.000000 3.757380 3.454776 5.162950 4.757501 2.182396 5.011204 2.793920 4.277267 5.912381 5.358471 2.701293 1.105068 6.055262 5.173408 3.006335 2.648732 4.560028 5.965144 6.093948 6.852673 6.437721 5.345573 5.176694 3.229444 2.311277 3.636733 1.790617 0.000000 3.062758 2.699730 5.956349 4.209709 2.195254 4.981065 3.510268 4.767158 5.058914 4.787362 2.727890 1.105970 6.018750 5.146697 3.700933 3.852052 5.041917 5.159004 4.950487 6.093458 5.846768 4.486612 4.926397 2.647794 2.843161 3.804382 1.795624 1.791454 0.000000 5.331302 5.016588 1.027949 4.281779 4.682794 2.818517 3.387453 2.110783 5.310545 4.757334 5.194100 5.916707 2.667537 3.119011 3.656122 3.620938 2.409309 5.441064 6.305829 5.293248 4.973216 5.789045 4.317375 6.096831 5.664153 4.625289 6.011437 6.122870 6.826409 0.000000 4.476136 4.576883 1.028695 4.256341 4.147449 2.832180 2.680157 2.100975 5.221355 5.181254 5.077551 5.054683 3.212235 2.625119 2.459604 2.973802 2.968693 5.061264 6.203942 5.479965 5.615163 6.094527 4.926374 6.018045 5.454783 4.857472 4.896301 5.257320 6.063228 1.690299 0.000000 0.991560 1.979733 5.613943 2.995756 2.992828 3.818516 3.821577 4.494397 2.981439 4.233086 4.228338 2.971731 4.759729 3.533823 3.538157 4.765042 5.149746 2.608381 2.973950 4.069932 4.950757 4.192179 4.898152 4.184978 4.942336 4.898529 2.596648 4.059525 2.964566 6.305745 5.463789 0.000000 C9H20N2O 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 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(8,9)/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5;s3s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9559901 0.9435067 0.6999729 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.64D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.559695455623 -538.649389813334 -0.089694357711 -538.876926017082 -0.227536203747 -538.881092243990 -0.004166226908 -538.901944651014 -0.020852407024 -538.902291674147 -0.000347023133 -538.902303450724 -0.000011776577 -538.902304905488 -0.000001454764 -538.902165439041 0.000139466447 -538.902165919499 -0.000000480458 -538.902165908845 0.000000010654 -538.902165931661 -0.000000022816 -538.902165933842 -0.000000002181 -538.902165934083 -0.000000000241 -538.902165934095 -0.000000000011 -538.902165934093 0.000000000002 -538.902165934 16 5.360869613878e+02 -2.917022491085e+03 1.011182622904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049463. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.10D+02 2.64D+00. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.67D+01 5.59D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 3.36D-02 2.38D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 7.90D-06 2.77D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 3.72D-10 2.27D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 2.17D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 428 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.353 -0.990 115.511 -0.853 1.348 107.554 180.404 -1.037 180.924 -2.358 5.095 190.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.800S 2017-06-14T17:02:25.000+02:00 -18.76904 -14.02831 -13.96452 -9.93374 -9.93283 -9.91907 -9.88037 -9.87997 -9.87862 -9.87853 -9.87359 -9.87221 -0.93780 -0.80210 -0.77764 -0.72431 -0.66784 -0.64645 -0.61503 -0.60571 -0.60169 -0.52561 -0.50811 -0.46898 -0.44266 -0.41880 -0.41363 -0.40517 -0.38875 -0.38167 -0.36962 -0.36346 -0.35090 -0.34864 -0.33351 -0.32983 -0.32449 -0.31642 -0.30609 -0.30036 -0.29378 -0.29129 -0.27998 -0.27089 -0.26281 -0.21950 -0.17688 -0.16851 0.00962 0.06713 0.07148 0.08416 0.09707 0.10265 0.10733 0.11802 0.12072 0.12316 0.13704 0.14067 0.14683 0.14905 0.15621 0.16323 0.17178 0.17855 0.17982 0.18520 0.19428 0.19930 0.20711 0.21340 0.22192 0.22992 0.23141 0.24709 0.24785 0.25468 0.25973 0.28009 0.28870 0.29112 0.30589 0.31572 0.32735 0.33046 0.34750 0.36289 0.37307 0.38563 0.39957 0.40180 0.40781 0.42524 0.42633 0.44883 0.45975 0.47474 0.48818 0.49411 0.50602 0.52606 0.54105 0.56863 0.58080 0.61824 0.63243 0.64588 0.69220 0.70495 0.72450 0.78918 0.79462 0.84046 0.84670 0.88898 0.89841 0.90299 0.95174 0.95299 0.97002 0.98022 0.99816 1.00822 1.02737 1.03074 1.04667 1.06550 1.09126 1.10079 1.10489 1.12654 1.15288 1.17217 1.18512 1.18813 1.21143 1.22630 1.26040 1.28373 1.31856 1.32505 1.38740 1.42527 1.49248 1.53659 1.55885 1.70188 22.48057 22.56572 22.59942 22.64132 22.66019 22.66605 22.69591 22.69857 22.71542 31.50661 31.54858 41.47794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.453192 -0.143756 -0.551443 0.318858 0.315753 -0.433328 -0.441556 -0.151968 -0.766952 -0.730841 -0.728260 -0.769425 0.184017 0.207367 0.202744 0.218085 0.215818 0.246285 0.218007 0.200598 0.214814 0.228921 0.212811 0.226350 0.217461 0.211896 0.245474 0.203750 0.216875 0.255254 0.251297 0.358288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.094904 -0.143756 -0.044892 0.318858 0.315753 -0.041944 -0.020728 0.063850 -0.102062 -0.074296 -0.072553 -0.103326 0.00000 -4.37168871e-01 -2.34755665e-01 4.81336628e-02 1.20352950e+02 -9.90065863e-01 1.15511153e+02 -8.53413024e-01 1.34750778e+00 1.07553918e+02 -15.3854 -0.0006 -0.0005 0.0009 3.9401 18.2980 110.1400 115.3118 122.5411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 110.1144 115.2342 122.5263 161.6501 195.9241 215.7909 229.0344 238.3481 252.4712 282.7005 287.2091 292.4771 304.7229 327.3535 346.9115 387.7109 407.3994 420.6604 438.3525 463.2280 481.5255 498.2042 519.7783 559.9837 661.9514 685.1787 787.5980 821.5247 848.4464 856.1437 868.2433 913.4126 928.6227 936.0776 939.5483 942.6657 985.6125 999.8995 1015.2494 1056.3443 1077.6767 1097.7162 1122.8084 1173.8861 1184.1063 1206.2536 1212.8499 1231.8231 1241.2888 1247.6147 1285.7914 1291.6013 1327.0530 1336.7690 1363.2393 1366.4074 1379.7337 1382.9725 1393.1796 1440.2554 1452.2150 1454.7249 1458.7646 1463.4647 1470.9280 1477.9039 1490.8236 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