Gaussian 09 GINC-KIMIK2024 CBGUSER 000286648 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22985.inp" -scrdir="/scratch/" chk=000286648.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286648 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 4 4 8 14 7 10 12 15 7 11 13 16 17 18 10 11 19 12 13 14 20 21 22 23 24 25 26 27 28 1.2092 1.1921 1.3645 1.5083 1.4535 1.5389 1.5377 1.539 1.1183 1.5389 1.5376 1.539 1.1183 1.1048 1.1048 1.5374 1.5374 1.1316 1.5353 1.5353 1.5279 1.1286 1.109 1.1079 1.1079 1.1089 1.1091 1.1078 1.1078 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 2 7 7 7 10 10 12 7 7 7 11 11 13 5 5 5 6 6 17 3 3 3 10 10 11 12 12 12 13 13 14 5 5 5 8 8 21 6 6 6 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 1 1 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 14 14 3 10 12 15 12 15 15 11 13 16 13 16 16 6 17 18 17 18 18 10 11 19 11 19 19 13 14 20 14 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 3 9 9 121.3239 115.8134 122.8627 118.1048 110.0063 109.9476 108.9238 111.8552 108.044 107.9802 109.9852 109.9684 108.9237 111.8541 108.0495 107.9764 109.2499 110.3814 110.3868 110.3807 110.3878 106.0231 111.0025 110.9759 105.812 113.9759 107.2979 107.3029 113.8576 111.7136 107.227 111.773 107.2226 104.3791 113.988 108.9237 110.049 108.2278 109.8593 105.4177 113.9612 110.0518 108.93 109.8671 108.2402 105.4173 113.7195 108.8582 110.0681 108.4014 109.9197 105.5289 113.7477 110.0597 108.8478 109.9131 108.3937 105.5319 119.4187 120.8071 119.7742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 14 4 4 4 14 14 14 4 4 8 8 10 10 10 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 10 10 10 15 15 15 11 11 11 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 11 11 11 16 16 16 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 13 13 13 14 14 14 20 20 20 12 12 12 14 14 14 20 20 20 12 12 13 13 20 20 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 8 8 8 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 2 10 11 19 10 11 19 1 9 1 9 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 9 25 26 9 25 26 9 25 26 5 17 18 5 17 18 5 17 18 8 23 24 8 23 24 8 23 24 9 27 28 9 27 28 9 27 28 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 1 3 1 3 1 3 0.0163 -179.9842 -116.3036 115.8645 -0.2158 63.697 -64.1349 179.7848 0.3062 -179.6757 -179.6944 0.3237 61.8476 -176.6013 -59.7159 -61.7665 59.7846 176.67 -179.9036 -58.3525 58.5329 -52.545 68.4178 -176.4765 69.9496 -169.0876 -53.9819 -171.335 -50.3722 64.7335 53.0984 -67.8611 176.9265 -69.4298 169.6108 54.3984 171.8171 50.8576 -64.3548 -61.9035 176.5449 59.6593 61.7089 -59.8426 -176.7282 179.8534 58.3019 -58.5837 52.6517 176.576 -68.3138 -69.8537 54.0705 169.1808 171.4328 -64.6429 50.4673 -52.9887 -176.8225 67.972 69.5263 -54.3074 -169.513 -171.7169 64.4494 -50.7561 -83.0473 155.603 40.9863 43.1377 -78.212 167.1713 161.7856 40.436 -74.1807 83.0088 -41.015 -155.6421 -43.1901 -167.2139 78.159 -161.8353 74.141 -40.4862 -44.2574 76.9574 -168.166 83.5259 -155.2592 -40.3827 -162.6873 -41.4724 73.4041 44.2042 168.1174 -77.0102 -83.5486 40.3646 155.237 162.6366 -73.4502 41.4222 115.3484 -64.6699 -115.7592 64.2224 -0.194 179.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 32214 LenC2= 6095 LenP2D= 21751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.31D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00623 0.00802 0.00907 0.00976 0.01077 0.01090 0.01701 0.02260 0.02824 0.03200 0.03686 0.03950 0.03960 0.04412 0.04519 0.04534 0.04605 0.04761 0.04817 0.04859 0.04914 0.05055 0.05247 0.05550 0.05649 0.05838 0.05961 0.06553 0.07238 0.07715 0.07785 0.08339 0.08462 0.08484 0.08589 0.08622 0.08941 0.09014 0.09159 0.09796 0.10566 0.13373 0.14231 0.15574 0.22040 0.24971 0.25110 0.25731 0.25905 0.25998 0.26534 0.26689 0.26924 0.27719 0.28413 0.28819 0.28868 0.29879 0.30657 0.31637 0.31738 0.31894 0.32691 0.32701 0.32710 0.32722 0.32817 0.32820 0.32832 0.32919 0.33001 0.33165 0.33427 0.40687 0.57713 0.70654 1.02890 RFO step: Lambda=-8.12508848D-06. 1 2 3 0.00108672 0.00000109 0.00000000 0.00000166 0.00000149 0.00000149 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.36925 2.40472 2.72954 2.81642 2.72336 2.93110 2.92474 2.92765 2.09474 2.93096 2.92822 2.92843 2.09459 2.09351 2.09377 2.93360 2.93234 2.09289 2.94833 2.94870 2.89775 2.08859 2.09461 2.09101 2.09127 2.09474 2.09452 2.09273 2.09242 2.09451 2.10049 1.98412 2.19857 1.98704 1.90935 1.91343 1.90765 1.96723 1.88353 1.88157 1.90957 1.91057 1.90879 1.96870 1.88324 1.88198 1.90652 1.92282 1.92209 1.92084 1.92255 1.86889 1.95927 1.95839 1.79679 1.96126 1.88878 1.88934 1.94395 1.97827 1.88116 1.98087 1.88074 1.78675 1.98285 1.89602 1.93632 1.86944 1.91036 1.86381 1.98337 1.93721 1.89499 1.91046 1.86944 1.86319 1.99160 1.89132 1.92884 1.87055 1.91664 1.85909 1.99108 1.93080 1.89005 1.91634 1.86967 1.86009 2.12034 2.11871 2.04413 0.00097 -3.14117 -2.02553 2.02916 0.00169 1.11669 -1.11180 -3.13927 -0.00188 3.13812 3.13913 -0.00406 1.08667 -3.08458 -1.02692 -1.07880 1.03314 3.09079 -3.13767 -1.02573 1.03193 -0.95740 1.12118 -3.11835 1.17617 -3.02843 -0.98478 -3.03127 -0.95269 1.09096 0.95564 -1.12660 3.12565 -1.17563 3.02532 0.99438 3.03068 0.94844 -1.08250 -1.08436 3.08568 1.02895 1.08118 -1.03197 -3.08870 3.13953 1.02639 -1.03034 0.95365 3.11584 -1.12455 -1.17740 0.98479 3.02758 3.02885 -1.09215 0.95065 -0.96201 -3.13278 1.11791 1.16848 -1.00230 -3.03479 -3.03704 1.07537 -0.95712 -1.40923 2.78024 0.76577 0.81774 -1.27597 2.99274 2.90295 0.80924 -1.20524 1.41176 -0.76488 -2.77868 -0.81568 -2.99232 1.27706 -2.90056 1.20599 -0.80782 -0.81327 1.28067 -2.98979 1.44593 -2.74331 -0.73059 -2.87285 -0.77890 1.23382 0.81701 2.99551 -1.27441 -1.44082 0.73768 2.75095 2.87683 -1.22785 0.78541 2.02262 -1.11738 -2.02026 1.12292 0.00152 -3.13848 0.00039 -0.00199 0.00046 0.00037 0.00044 0.00000 0.00019 0.00024 -0.00017 -0.00001 0.00019 0.00025 -0.00018 0.00007 0.00010 0.00005 0.00003 -0.00016 0.00005 0.00010 0.00041 -0.00020 -0.00007 0.00006 0.00007 -0.00006 -0.00003 0.00004 0.00006 -0.00005 0.00013 -0.00017 0.00005 0.00067 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00004 0.00007 0.00003 0.00005 0.00003 -0.00015 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00013 0.00008 -0.00021 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00004 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 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00009 0.00009 0.00007 -0.00003 -0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00011 -0.00009 -0.00011 0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00033 -0.00164 0.00051 -0.00050 -0.00045 0.00003 0.00021 0.00022 -0.00004 0.00006 0.00021 0.00018 -0.00002 0.00007 0.00004 0.00008 0.00010 -0.00075 -0.00012 -0.00011 0.00005 -0.00041 -0.00003 0.00016 0.00016 -0.00004 -0.00008 0.00018 0.00018 -0.00007 0.00040 0.00003 -0.00043 0.00032 0.00012 -0.00012 0.00000 -0.00016 0.00006 0.00011 0.00015 -0.00013 0.00000 -0.00023 0.00010 0.00011 0.00029 0.00001 -0.00012 0.00003 -0.00009 -0.00014 0.00029 0.00031 -0.00206 0.00031 0.00045 0.00050 0.00059 0.00008 0.00022 -0.00007 0.00022 -0.00118 -0.00035 0.00055 -0.00006 0.00039 -0.00027 -0.00022 -0.00029 -0.00003 0.00051 -0.00028 0.00036 -0.00024 -0.00031 0.00036 0.00001 -0.00002 0.00028 -0.00032 -0.00034 -0.00008 0.00045 0.00019 0.00011 -0.00032 -0.00039 0.00041 0.00000 0.00005 0.00001 0.00084 -0.00009 0.00034 0.00088 -0.00005 0.00038 -0.00046 -0.00055 -0.00050 -0.00059 -0.00032 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0.00011 0.00012 -0.00017 -0.00003 0.00002 0.00006 -0.00008 -0.00045 -0.00013 0.00058 0.00066 -0.00004 0.00002 -0.00030 -0.00020 0.00022 0.00029 -0.00002 0.00007 -0.00032 -0.00030 0.00022 0.00035 0.00017 -0.00015 -0.00004 -0.00025 -0.00005 0.00031 0.00001 0.00011 0.00162 -0.00016 -0.00077 -0.00075 0.00017 0.00034 0.00009 -0.00010 0.00004 -0.00061 -0.00007 0.00001 0.00014 -0.00028 -0.00013 0.00034 0.00018 0.00014 0.00000 -0.00015 -0.00042 0.00023 0.00022 -0.00015 0.00015 -0.00025 -0.00010 0.00010 -0.00003 0.00012 0.00008 -0.00010 -0.00015 0.00008 0.00133 -0.00028 -0.00105 -0.00031 0.00006 0.00165 0.00177 0.00167 0.00122 0.00134 0.00124 -0.00265 -0.00220 -0.00225 -0.00179 0.00003 -0.00027 0.00000 0.00029 0.00000 0.00026 0.00009 -0.00020 0.00007 -0.00028 -0.00066 -0.00016 -0.00041 -0.00080 -0.00030 -0.00002 -0.00041 0.00009 -0.00055 -0.00027 -0.00039 -0.00038 -0.00010 -0.00022 -0.00072 -0.00045 -0.00057 0.00033 0.00057 0.00037 -0.00001 0.00022 0.00002 0.00027 0.00050 0.00030 -0.00029 -0.00023 0.00013 -0.00015 -0.00010 0.00026 -0.00055 -0.00050 -0.00014 0.00017 0.00023 0.00002 -0.00001 0.00004 -0.00017 0.00032 0.00037 0.00016 0.00025 0.00047 0.00029 0.00027 0.00049 0.00031 -0.00126 -0.00104 -0.00122 -0.00007 -0.00028 -0.00025 -0.00004 -0.00025 -0.00022 0.00150 0.00130 0.00133 0.00049 0.00027 0.00021 0.00080 0.00057 0.00051 0.00029 0.00007 0.00000 -0.00038 -0.00032 -0.00035 -0.00091 -0.00085 -0.00089 -0.00015 -0.00008 -0.00012 0.00148 0.00102 0.00193 0.00148 0.00158 0.00112 0.00017 -0.00379 0.00312 0.00040 0.00006 -0.00006 0.00049 0.00072 -0.00039 -0.00008 0.00055 0.00070 -0.00040 0.00018 0.00027 0.00011 0.00013 -0.00017 -0.00021 -0.00011 0.00122 -0.00047 -0.00023 0.00027 0.00029 -0.00021 -0.00011 0.00020 0.00024 -0.00015 -0.00005 -0.00011 0.00015 0.00098 0.00008 -0.00010 -0.00030 -0.00036 0.00028 0.00041 0.00013 -0.00007 -0.00032 -0.00053 0.00032 0.00046 0.00046 -0.00014 -0.00016 -0.00021 -0.00014 0.00017 0.00030 0.00042 -0.00044 0.00016 -0.00031 -0.00024 0.00076 0.00041 0.00032 -0.00016 0.00027 -0.00179 -0.00042 0.00056 0.00008 0.00011 -0.00040 0.00012 -0.00011 0.00012 0.00051 -0.00042 -0.00006 -0.00001 -0.00010 0.00021 0.00016 -0.00026 0.00018 -0.00022 -0.00037 0.00005 0.00052 0.00009 -0.00004 -0.00024 0.00093 0.00013 -0.00105 -0.00027 0.00007 0.00249 0.00167 0.00201 0.00211 0.00129 0.00163 -0.00311 -0.00274 -0.00275 -0.00238 -0.00029 -0.00035 -0.00032 0.00018 0.00012 0.00015 -0.00008 -0.00014 -0.00011 -0.00024 0.00003 0.00055 -0.00056 -0.00029 0.00023 -0.00009 0.00018 0.00070 -0.00082 -0.00058 -0.00053 -0.00060 -0.00036 -0.00031 -0.00100 -0.00075 -0.00071 0.00077 0.00078 0.00079 0.00016 0.00017 0.00017 0.00049 0.00050 0.00051 -0.00056 -0.00112 -0.00076 -0.00021 -0.00077 -0.00041 -0.00068 -0.00124 -0.00088 0.00035 0.00048 0.00043 0.00011 0.00024 0.00019 0.00050 0.00062 0.00057 -0.00018 -0.00071 -0.00070 0.00078 0.00025 0.00026 0.00037 -0.00016 -0.00015 0.00046 0.00072 0.00098 -0.00044 -0.00018 0.00009 0.00002 0.00028 0.00054 0.00041 0.00044 0.00013 0.00121 0.00124 0.00093 -0.00055 -0.00052 -0.00083 -0.00025 -0.00039 -0.00065 -0.00136 -0.00150 -0.00175 0.00074 0.00059 0.00034 0.00135 0.00099 0.00265 0.00229 0.00184 0.00148 2.36943 2.40093 2.73266 2.81681 2.72341 2.93104 2.92522 2.92836 2.09435 2.93088 2.92877 2.92913 2.09419 2.09369 2.09404 2.93372 2.93247 2.09272 2.94812 2.94858 2.89898 2.08812 2.09438 2.09128 2.09156 2.09453 2.09440 2.09293 2.09266 2.09436 2.10044 1.98402 2.19873 1.98803 1.90943 1.91333 1.90736 1.96687 1.88381 1.88198 1.90970 1.91050 1.90848 1.96817 1.88356 1.88244 1.90698 1.92268 1.92193 1.92063 1.92241 1.86905 1.95957 1.95882 1.79636 1.96141 1.88846 1.88910 1.94471 1.97868 1.88148 1.98071 1.88101 1.78496 1.98243 1.89659 1.93640 1.86955 1.90995 1.86393 1.98326 1.93733 1.89549 1.91004 1.86938 1.86318 1.99150 1.89154 1.92900 1.87029 1.91681 1.85888 1.99071 1.93085 1.89057 1.91643 1.86963 1.85986 2.12127 2.11884 2.04308 0.00070 -3.14110 -2.02304 2.03084 0.00370 1.11880 -1.11051 -3.13765 -0.00498 3.13538 3.13638 -0.00644 1.08638 -3.08493 -1.02724 -1.07863 1.03326 3.09094 -3.13775 -1.02587 1.03182 -0.95763 1.12121 -3.11779 1.17562 -3.02872 -0.98454 -3.03136 -0.95252 1.09167 0.95482 -1.12718 3.12512 -1.17623 3.02496 0.99407 3.02968 0.94768 -1.08321 -1.08359 3.08646 1.02974 1.08133 -1.03180 -3.08852 3.14003 1.02689 -1.02983 0.95309 3.11472 -1.12532 -1.17761 0.98402 3.02717 3.02817 -1.09339 0.94976 -0.96166 -3.13231 1.11834 1.16859 -1.00206 -3.03460 -3.03654 1.07599 -0.95655 -1.40941 2.77953 0.76507 0.81852 -1.27572 2.99300 2.90332 0.80908 -1.20538 1.41222 -0.76416 -2.77770 -0.81612 -2.99249 1.27715 -2.90055 1.20626 -0.80728 -0.81286 1.28111 -2.98966 1.44714 -2.74208 -0.72966 -2.87339 -0.77942 1.23300 0.81676 2.99511 -1.27506 -1.44217 0.73618 2.74919 2.87757 -1.22726 0.78575 2.02397 -1.11639 -2.01761 1.12521 0.00336 -3.13700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001988 0.000172 0.007565 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291362e-06 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 1 2 3 3 3 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 4 4 8 14 7 10 12 15 7 11 13 16 17 18 10 11 19 12 13 14 20 21 22 23 24 25 26 27 28 1.2538 1.2725 1.4444 1.4904 1.4411 1.5511 1.5477 1.5492 1.1085 1.551 1.5495 1.5497 1.1084 1.1078 1.108 1.5524 1.5517 1.1075 1.5602 1.5604 1.5334 1.1052 1.1084 1.1065 1.1067 1.1085 1.1084 1.1074 1.1073 1.1084 -DE/DX = 0.0004|-DE/DX = -0.002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 8 2 7 7 7 10 10 12 7 7 7 11 11 13 5 5 5 6 6 17 3 3 3 10 10 11 12 12 12 13 13 14 5 5 5 8 8 21 6 6 6 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 1 1 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 14 14 3 10 12 15 12 15 15 11 13 16 13 16 16 6 17 18 17 18 18 10 11 19 11 19 19 13 14 20 14 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 3 9 9 120.3492 113.6817 125.969 113.8491 109.3978 109.6317 109.3004 112.7142 107.9183 107.806 109.4101 109.4676 109.3658 112.798 107.9015 107.8295 109.2354 110.1694 110.1275 110.056 110.1539 107.0793 112.2581 112.2076 102.9487 112.3719 108.2189 108.251 111.3804 113.3464 107.7824 113.4955 107.7586 102.3732 113.6087 108.6341 110.943 107.1109 109.4555 106.7885 113.639 110.9941 108.5748 109.4616 107.1111 106.7532 114.1103 108.3649 110.5142 107.1746 109.8152 106.5182 114.0808 110.6267 108.2918 109.798 107.1243 106.5754 121.4866 121.3931 117.1203 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 14 4 4 4 14 14 14 4 4 8 8 10 10 10 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 10 10 10 15 15 15 11 11 11 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 11 11 11 16 16 16 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 13 13 13 14 14 14 20 20 20 12 12 12 14 14 14 20 20 20 12 12 13 13 20 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 8 8 8 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 2 10 11 19 10 11 19 1 9 1 9 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 9 25 26 9 25 26 9 25 26 5 17 18 5 17 18 5 17 18 8 23 24 8 23 24 8 23 24 9 27 28 9 27 28 9 27 28 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 1 3 1 3 1 0.0557 -179.9761 -116.0541 116.2625 0.0969 63.9818 -63.7016 -179.8672 -0.1075 179.8011 179.8587 -0.2327 62.2615 -176.7334 -58.8383 -61.8108 59.1943 177.0893 -179.775 -58.7699 59.1251 -54.8547 64.2391 -178.668 67.3898 -173.5164 -56.4235 -173.6792 -54.5854 62.5075 54.7544 -64.5494 179.0864 -67.3584 173.3378 56.9735 173.6452 54.3414 -62.0228 -62.1295 176.7965 58.9543 61.9468 -59.1273 -176.9694 179.8819 58.8079 -59.0343 54.6401 178.5243 -64.4321 -67.4602 56.424 173.4676 173.5402 -62.5756 54.468 -55.1189 -179.4953 64.0517 66.949 -57.4274 -173.8804 -174.0096 61.614 -54.839 -80.7429 159.2961 43.8753 46.8533 -73.1078 171.4714 166.3269 46.3658 -69.055 80.8879 -43.8242 -159.2067 -46.7351 -171.4472 73.1704 -166.1899 69.098 -46.2845 -46.597 73.3772 -171.3022 82.8455 -157.1802 -41.8597 -164.6019 -44.6277 70.6929 46.8112 171.6299 -73.0183 -82.5527 42.266 157.6178 164.8304 -70.3509 45.0009 115.8873 -64.0214 -115.7526 64.3387 0.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13247 0.85918 0.97803 0.83077 1.24493 1.18239 0.97587 0.31227 0.29715 0.33495 1.13256 0.85899 0.98415 0.89040 1.31403 1.06311 0.98789 0.41357 0.20531 0.34367 1.15944 0.83064 0.84725 0.72015 0.92406 0.98078 1.11824 0.02950 0.11188 0.43584 1.16027 0.82969 0.95485 0.81897 0.92259 1.07564 0.76836 0.13979 0.04925 0.19858 1.17430 0.81415 0.71959 0.58255 0.86975 0.85870 0.89478 0.04246 0.02384 0.10221 1.17430 0.81415 0.71957 0.58269 0.87326 0.85633 0.89364 0.05540 0.01436 0.09875 1.17426 0.81419 0.71986 0.65326 0.89193 0.92022 0.86096 0.16228 0.20185 0.04441 1.17432 0.81412 0.72474 0.61046 0.86396 0.83710 0.89365 0.09880 0.12024 0.02803 1.17427 0.81404 0.72300 0.60954 0.84432 0.92730 0.87350 0.04555 0.17943 0.01234 1.17427 0.81418 0.72198 0.64765 0.88734 0.91103 0.87415 0.10130 0.18960 0.12366 1.17427 0.81418 0.72200 0.64750 0.88228 0.91329 0.87691 0.08883 0.18812 0.13750 1.17427 0.81418 0.72039 0.65592 0.91312 0.87844 0.87867 0.22237 0.08960 0.13762 1.17427 0.81418 0.72036 0.65597 0.90840 0.88233 0.87953 0.21351 0.10422 0.13143 1.17456 0.81385 0.79791 0.27145 0.93794 0.82483 0.71877 0.09577 0.04293 0.16661 0.51451 0.27270 0.51451 0.27263 0.51572 0.28376 0.51581 0.28298 0.49939 0.24646 0.50413 0.24949 0.51277 0.27142 0.51231 0.26479 0.51232 0.26478 0.51277 0.27151 0.51358 0.26021 0.51363 0.26622 0.51363 0.26647 0.51358 0.26030 -6.3293 1.7023 0.1401 6.5557 -96.9415 -86.3787 -78.0260 3.2134 0.6522 0.5629 -9.8261 0.7367 9.0894 3.2134 0.6522 0.5629 -33.3553 8.3850 1.7851 -17.8247 -6.3202 3.9888 9.8695 -2.5661 0.5958 2.4945 -1652.7458 -858.6943 -523.4102 -23.5790 32.8907 18.2064 14.5412 20.7220 13.7532 -434.6342 -325.6895 -226.5186 10.1937 7.4600 -3.4749 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 0 180.11919999999992 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.957025 0.000000 2.352913 2.278594 0.000000 2.688122 1.272523 1.444411 0.000000 4.525201 5.082249 3.282416 4.621627 0.000000 4.523900 5.086829 3.284246 4.624879 2.529139 0.000000 5.207118 5.703419 3.908833 5.308673 1.551072 1.550997 0.000000 3.742489 2.714730 1.490383 2.546170 2.594183 2.595613 2.995794 0.000000 2.434382 4.815179 2.538318 3.824048 2.609425 2.609499 3.015404 3.019711 0.000000 4.392546 3.793159 2.526642 3.616224 1.547703 2.986939 2.528993 1.552396 3.201972 0.000000 4.387995 3.795853 2.525334 3.616606 2.986676 1.549546 2.530628 1.551727 3.200378 2.579054 0.000000 3.521767 5.282017 3.158501 4.476180 1.549243 2.987386 2.533902 3.187858 1.560189 2.578230 3.646353 0.000000 3.523104 5.291008 3.164383 4.484047 2.985849 1.549657 2.531617 3.192158 1.560383 3.648324 2.581363 2.577598 0.000000 1.253755 3.550885 1.441139 2.415652 3.365995 3.365423 3.997839 2.611741 1.533424 3.241785 3.238115 2.584911 2.587285 0.000000 5.412243 5.888975 4.250603 5.504472 1.108488 3.492899 2.184292 3.524288 3.536616 2.163280 3.984290 2.163145 3.981425 4.327640 0.000000 5.410153 5.894235 4.252121 5.507965 3.493376 1.108410 2.185015 3.524951 3.537232 3.983790 2.164610 3.984525 2.163759 4.326614 4.338770 0.000000 5.711361 6.716642 4.777946 6.212698 2.195014 2.193493 1.107839 4.037193 3.326367 3.497433 3.498317 2.770621 2.765309 4.591561 2.516973 2.516386 0.000000 6.109706 5.976511 4.506450 5.807859 2.194579 2.194852 1.107975 3.304633 4.055739 2.761596 2.764253 3.501429 3.500047 4.867146 2.518697 2.519410 1.782109 0.000000 4.395376 2.100037 2.046352 2.474021 3.515667 3.517245 3.908059 1.107511 4.078014 2.170619 2.170455 4.223317 4.228179 3.424244 4.305037 4.305744 4.994536 3.980991 0.000000 2.423359 5.606101 3.386967 4.488616 3.518626 3.519076 3.909708 4.086210 1.105232 4.236669 4.235475 2.170018 2.169874 2.073461 4.302576 4.304023 3.980014 4.996762 5.113109 0.000000 5.457947 4.244999 3.424461 4.361163 2.172618 3.427257 2.783863 2.156633 4.216728 1.108419 2.897321 3.518333 4.421626 4.298167 2.441788 4.243579 3.774043 2.556332 2.374980 5.270082 0.000000 4.298595 3.661250 2.663445 3.469981 2.200917 3.978445 3.503565 2.186000 3.561580 1.106517 3.523727 2.817017 4.375747 3.339544 2.528215 5.022764 4.361310 3.789375 2.559448 4.466636 1.778058 0.000000 4.290738 3.666470 2.661616 3.471020 3.977874 2.203296 3.505427 2.185592 3.558971 3.524012 1.106654 4.372909 2.821420 3.333535 5.022907 2.530867 4.362267 3.792607 2.559788 4.464465 3.901532 4.340011 0.000000 5.453980 4.247001 3.423287 4.361090 3.428584 2.173506 2.786462 2.156103 4.215845 2.897793 1.108488 4.421227 3.520398 4.295264 4.246194 2.441519 3.775933 2.560492 2.374429 5.269456 2.778990 3.901520 1.777816 0.000000 4.274004 6.379002 4.214734 5.541726 2.170407 3.427784 2.788250 4.201090 2.164238 3.515462 4.420021 1.108370 2.895821 3.475287 2.435586 4.244671 2.566228 3.778516 5.257881 2.365029 4.320811 3.794552 5.145409 5.139121 0.000000 3.406820 5.207236 3.282552 4.375258 2.197504 3.981591 3.504872 3.554223 2.198177 2.815292 4.377019 1.107425 3.530115 2.711256 2.518753 5.025861 3.794334 4.359473 4.453213 2.575876 3.793490 2.600786 5.066030 5.147556 1.775625 0.000000 3.409612 5.227457 3.296059 4.392866 3.982594 2.199182 3.503991 3.565537 2.198006 4.384547 2.823631 3.530150 1.107263 2.716726 5.025087 2.518312 3.788049 4.360269 4.466272 2.572969 5.153593 5.074978 2.611596 3.799937 3.904524 4.358956 0.000000 4.277124 6.386586 4.218901 5.548769 3.419417 2.169807 2.780040 4.202230 2.163734 4.415790 3.518130 2.891938 1.108366 3.477751 4.232941 2.438374 2.553444 3.771336 5.259931 2.366144 5.132944 5.141710 3.801279 4.321993 2.772378 3.902756 1.776153 0.000000 1.0969777 0.6804053 0.5649689 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 32214 LenC2= 6090 LenP2D= 21689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.168280357565 -648.171025940434 -0.002745582868 -646.506151318014 1.664874622420 -648.294810822562 -1.788659504548 -648.492178798694 -0.197367976132 -648.501671296581 -0.009492497886 -648.508158868086 -0.006487571505 -648.508991505615 -0.000832637529 -648.509045385285 -0.000053879671 -648.509115561153 -0.000070175868 -648.509155083865 -0.000039522713 -648.509169446321 -0.000014362455 -648.509170739295 -0.000001292974 -648.509018314428 0.000152424867 -648.509019170820 -0.000000856392 -648.509019077610 0.000000093210 -648.509019181861 -0.000000104252 -648.509019185799 -0.000000003937 -648.509019186367 -0.000000000568 -648.509019186495 -0.000000000129 -648.509019186523 -0.000000000028 -648.509019187 21 6.460987370392e+02 -3.480705842484e+03 1.201981816015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49012603e+00 6.69742894e-01 5.51162859e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042879162 -0.051233853 0.002529916 0.036884440 0.113491986 -0.010993800 -0.053027876 0.013103970 0.001439717 0.005353346 -0.115850171 0.009169719 -0.006131754 0.002914111 0.010825410 -0.007940444 0.001199408 -0.010530743 -0.004468039 0.001696569 0.000149103 0.013868060 0.010065738 -0.001695974 0.003996660 -0.013945342 0.000999535 -0.001659393 0.006821884 0.007472513 -0.001578143 0.005623357 -0.007976664 -0.007691614 -0.000598212 0.009646526 -0.008814559 -0.002325221 -0.008880510 -0.022794202 0.032237296 -0.001834480 0.003668093 -0.001581360 -0.004321048 0.004043282 -0.000892501 0.004192419 -0.001079071 -0.002330067 0.000174292 0.000630874 0.002603955 -0.000258574 -0.002742796 -0.015462588 0.001336383 0.006270041 0.013740924 -0.001333383 -0.000882007 -0.000190532 -0.001898476 0.000832851 -0.000071607 -0.001205647 0.001068898 0.000237403 0.001033793 -0.000680407 0.000204509 0.001915709 -0.000324941 0.000498692 -0.001528560 0.000222701 -0.000364357 -0.000049696 0.000248588 -0.000324425 0.000129887 -0.000151750 0.000730434 0.001492630 0.115850171 0.021514364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.527754935515 -648.527798402946 -0.000043467431 -648.527768869919 0.000029533027 -648.527800307951 -0.000031438032 -648.527801728147 -0.000001420195 -648.527801814789 -0.000000086643 -648.527801827022 -0.000000012233 -648.527801828149 -0.000000001127 -648.527801828259 -0.000000000109 -648.527801828255 0.000000000004 -648.527801828 10 6.454519692674e+02 -3.458911320072e+03 1.191554827153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807931 -18.760045 -14.128963 -14.075202 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0.524257 0.546590 0.567114 0.621998 0.627797 0.643649 0.661195 0.706997 0.708390 0.766863 0.769924 0.771541 0.777745 0.820983 0.846202 0.878925 0.901483 0.918501 0.929510 0.937179 0.963156 0.998236 1.027462 1.030926 1.039272 1.060721 1.079387 1.092882 1.105001 1.112212 1.152400 1.161709 1.163598 1.184547 1.211898 1.219301 1.285312 1.328493 1.374212 1.391791 1.459876 1.490396 1.501338 1.604207 1.681502 22.403845 22.473387 22.565134 22.570828 22.623945 22.652695 22.653269 22.667751 22.670927 22.679416 31.302897 31.470168 41.459154 41.536090 29.116503 29.116723 22.048969 22.043985 15.956412 15.958320 15.956671 15.958823 15.958816 15.956932 15.957014 15.957337 15.957543 15.957203 2.516156 2.549658 2.212815 1.380551 1.504645 1.398307 1.648954 1.988590 1.417930 1.577029 1.555765 1.335033 1.388319 1.516708 1.659785 1.553774 1.411107 1.000520 1.240739 1.149992 1.171095 1.646672 1.719971 1.379278 1.496847 1.468496 1.337363 1.963386 1.362765 1.357683 1.381547 1.334027 1.369375 1.399981 1.460291 2.060984 2.353367 2.555227 2.477682 2.291748 1.714678 1.746146 1.398702 1.313261 1.089989 1.567254 1.244524 1.262702 1.182275 1.694285 1.718114 1.413001 1.452932 1.512770 1.717831 1.565612 1.297638 1.177618 1.395575 1.540610 1.626940 1.528666 1.077255 1.730499 1.815694 1.400129 2.156489 1.690856 1.477719 1.088971 1.305925 1.835474 1.719910 1.535143 2.124737 1.825217 1.603121 2.010669 1.622586 2.191065 2.617087 2.360999 2.142261 2.041921 2.243343 1.912814 1.879636 2.229768 2.356109 2.672969 2.319819 2.191611 2.612597 2.121079 2.189070 2.320381 2.401431 1.784740 1.956110 2.042066 2.141522 2.164908 1.957005 2.211560 2.345425 2.403371 2.049813 1.843026 2.853214 2.657237 2.611035 2.819225 2.982997 2.624062 2.887897 2.771843 2.987987 3.170230 3.121277 2.998368 3.088468 2.931764 2.681690 2.926637 2.970146 2.870065 3.051018 2.763429 2.901218 2.721886 2.919880 3.114014 2.833200 2.948823 3.193814 3.021443 3.650037 3.398116 4.884150 5.092253 57.419208 57.410993 57.414175 57.416966 57.401381 57.384737 57.402657 57.385623 57.373264 57.382491 80.076186 80.073335 105.847731 105.844158 6.454519692674D+02 PT1363S 2018-04-16T08:29:51.000+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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.148019 -0.193679 -0.157767 0.081997 -0.082322 -0.082460 -0.443220 -0.165404 -0.203283 -0.445158 -0.444884 -0.484574 -0.484204 0.155370 0.212785 0.212863 0.200521 0.201205 0.254147 0.246375 0.215810 0.222900 0.222898 0.215718 0.226211 0.220150 0.219901 0.226123 0.00000 -9.95648 -9.92757 -9.91852 -9.91841 -9.91409 -9.91401 -9.91337 -9.91333 -9.90538 -1.06498 -0.97283 -0.87708 -0.79187 -0.73458 -0.71475 -0.69835 -0.63480 -0.62899 -0.59430 -0.57588 -0.54558 -0.49964 -0.48240 -0.46197 -0.44773 -0.43024 -0.42278 -0.41653 -0.40418 -0.39540 -0.38684 -0.37754 -0.37493 -0.36360 -0.35845 -0.33982 -0.33699 -0.32484 -0.32204 -0.31647 -0.30931 -0.27987 -0.27314 -0.27104 -0.24749 -0.22506 -0.19775 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80793 -18.76004 -14.12896 -14.07520 -10.02184 -9.95648 -9.92757 -9.91852 -9.91841 -9.91409 -9.91401 -9.91337 -9.91333 -9.90538 -1.06498 -0.97283 -0.87708 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13255 0.85912 0.98071 0.85315 1.22928 1.15906 0.97907 0.33034 0.31432 0.35021 1.13273 0.85889 0.99252 0.92257 1.31609 1.00361 0.97759 0.44239 0.21424 0.36346 1.15950 0.83063 0.84696 0.75349 0.91532 0.97789 1.09820 0.06898 0.09431 0.43413 1.16068 0.82935 0.98052 0.87071 0.87985 1.01044 0.74189 0.14262 0.04279 0.21924 1.17432 0.81415 0.72001 0.58855 0.86677 0.85410 0.89451 0.04387 0.02297 0.09665 1.17432 0.81415 0.71993 0.58918 0.87036 0.85109 0.89314 0.05643 0.01541 0.09293 1.17429 0.81420 0.71969 0.65967 0.88736 0.91673 0.85597 0.16476 0.21334 0.05001 1.17432 0.81410 0.72674 0.60756 0.87780 0.83196 0.89004 0.07488 0.10394 0.03735 1.17430 0.81403 0.72272 0.61922 0.83765 0.93487 0.86248 0.04098 0.16549 0.02644 1.17429 0.81418 0.72239 0.65388 0.88384 0.90711 0.87181 0.10097 0.17562 0.13208 1.17429 0.81418 0.72230 0.65430 0.87771 0.91023 0.87447 0.08813 0.17607 0.14391 1.17429 0.81419 0.72048 0.66327 0.90929 0.87313 0.87433 0.20584 0.09077 0.14520 1.17429 0.81419 0.72052 0.66310 0.90315 0.87735 0.87596 0.19576 0.10411 0.14141 1.17462 0.81391 0.79706 0.28496 0.92770 0.81762 0.71046 0.08815 0.04479 0.17336 0.51772 0.27095 0.51773 0.27101 0.51462 0.28478 0.51472 0.28492 0.50723 0.23683 0.51269 0.24205 0.51247 0.27937 0.51271 0.26372 0.51263 0.26390 0.51244 0.27948 0.51342 0.26967 0.51327 0.26738 0.51331 0.26687 0.51341 0.27053 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.187793 -0.224093 -0.179407 0.121904 -0.075886 -0.076956 -0.456010 -0.138681 -0.198178 -0.436185 -0.435601 -0.470787 -0.469858 0.167371 0.211333 0.211260 0.200597 0.200368 0.255938 0.245261 0.208152 0.223564 0.223469 0.208085 0.216905 0.219351 0.219817 0.216059 0.00000 -2.51012246e+00 7.33611185e-01 4.99395798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3801 1.8647 0.1269 6.6482 -96.7333 -87.2570 -78.2971 3.3762 0.5881 0.5273 -9.3042 0.1721 9.1320 3.3762 0.5881 0.5273 -35.5811 11.0476 1.8342 -20.7396 -5.4522 3.7073 8.5619 -2.1789 0.6183 2.4216 -1685.1966 -892.8833 -521.4361 -18.7512 31.2003 22.1205 14.4101 20.5488 14.0863 -449.5936 -332.4919 -231.5847 9.8091 7.3617 -2.7381 0 -648.5278018 8.662E-9 3.655E-4 -6.917425,0.127977,6.789448,2.5101548,0.4372467,0.3920005 C01 [X(C10H14N2O2)] -2.5101225 0.7336112 0.0499396 @ 0.000239925 -0.000315812 -0.000019508 -0.000306000 -0.001985925 0.000156329 -0.000167991 0.000082178 0.000000346 0.000744705 0.002157332 -0.000192880 -0.000293756 0.000158877 0.000222848 -0.000355194 0.000139219 -0.000202992 0.000065988 -0.000057308 0.000004166 -0.000339837 0.000365182 -0.000042717 -0.000612427 0.000088670 0.000101298 0.000055015 0.000238858 0.000050123 0.000042050 0.000172602 -0.000056945 0.000014973 -0.000186898 0.000047504 -0.000035283 -0.000210214 -0.000052935 0.000294123 -0.000467540 -0.000001889 0.000066033 -0.000026495 -0.000162051 0.000063360 0.000006728 0.000176069 -0.000033205 -0.000073441 0.000013720 0.000015194 0.000114594 -0.000004357 -0.000019403 -0.000192937 0.000011247 0.000182307 0.000194741 -0.000021567 0.000042990 -0.000065397 -0.000039554 0.000082106 -0.000031929 0.000017790 0.000072725 -0.000020906 -0.000028983 0.000045640 -0.000042359 0.000045378 0.000037511 -0.000003822 -0.000035040 0.000025164 -0.000019708 0.000036423 0.000016718 -0.000013084 -0.000049538 0.000056567 -0.000005204 0.000027713 180.11919999999992 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286648 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20800.inp" -scrdir="/scratch/" chk=000286648-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 000286648 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002168 0.000395 0.021060 0.004814 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.378213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.3767168507 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.957025 0.000000 2.352913 2.278594 0.000000 2.688123 1.272522 1.444411 0.000000 4.525202 5.082249 3.282416 4.621627 0.000000 4.523900 5.086829 3.284246 4.624879 2.529139 0.000000 5.207118 5.703418 3.908832 5.308672 1.551072 1.550998 0.000000 3.742490 2.714730 1.490384 2.546170 2.594183 2.595613 2.995794 0.000000 2.434382 4.815179 2.538318 3.824048 2.609425 2.609499 3.015404 3.019711 0.000000 4.392546 3.793159 2.526641 3.616224 1.547703 2.986939 2.528993 1.552396 3.201972 0.000000 4.387996 3.795852 2.525334 3.616606 2.986676 1.549546 2.530627 1.551727 3.200378 2.579054 0.000000 3.521767 5.282017 3.158500 4.476180 1.549244 2.987386 2.533902 3.187858 1.560188 2.578230 3.646353 0.000000 3.523105 5.291008 3.164383 4.484048 2.985849 1.549657 2.531617 3.192158 1.560383 3.648324 2.581363 2.577598 0.000000 1.253756 3.550885 1.441138 2.415652 3.365995 3.365423 3.997838 2.611741 1.533424 3.241785 3.238114 2.584911 2.587285 0.000000 5.412243 5.888976 4.250602 5.504472 1.108488 3.492900 2.184291 3.524288 3.536616 2.163280 3.984290 2.163145 3.981425 4.327639 0.000000 5.410153 5.894235 4.252121 5.507966 3.493375 1.108410 2.185015 3.524951 3.537232 3.983790 2.164611 3.984525 2.163760 4.326614 4.338770 0.000000 5.711361 6.716643 4.777946 6.212698 2.195014 2.193494 1.107839 4.037193 3.326366 3.497433 3.498317 2.770621 2.765308 4.591560 2.516972 2.516386 0.000000 6.109706 5.976511 4.506450 5.807859 2.194579 2.194853 1.107975 3.304633 4.055739 2.761596 2.764253 3.501430 3.500048 4.867146 2.518697 2.519410 1.782109 0.000000 4.395376 2.100037 2.046351 2.474020 3.515667 3.517245 3.908059 1.107510 4.078013 2.170619 2.170455 4.223317 4.228179 3.424243 4.305037 4.305744 4.994536 3.980991 0.000000 2.423359 5.606101 3.386967 4.488617 3.518626 3.519075 3.909707 4.086210 1.105232 4.236669 4.235475 2.170017 2.169874 2.073462 4.302575 4.304023 3.980014 4.996762 5.113108 0.000000 5.457947 4.244999 3.424461 4.361163 2.172618 3.427257 2.783862 2.156632 4.216727 1.108420 2.897321 3.518334 4.421626 4.298167 2.441788 4.243579 3.774044 2.556333 2.374980 5.270082 0.000000 4.298595 3.661250 2.663445 3.469982 2.200917 3.978446 3.503565 2.186001 3.561580 1.106518 3.523727 2.817017 4.375747 3.339544 2.528215 5.022764 4.361309 3.789376 2.559449 4.466636 1.778058 0.000000 4.290738 3.666470 2.661616 3.471020 3.977874 2.203295 3.505427 2.185592 3.558971 3.524012 1.106655 4.372909 2.821420 3.333534 5.022907 2.530867 4.362267 3.792607 2.559788 4.464465 3.901532 4.340012 0.000000 5.453980 4.247001 3.423286 4.361090 3.428584 2.173506 2.786462 2.156102 4.215845 2.897792 1.108488 4.421227 3.520399 4.295263 4.246194 2.441520 3.775934 2.560492 2.374429 5.269456 2.778990 3.901520 1.777816 0.000000 4.274005 6.379003 4.214734 5.541727 2.170407 3.427784 2.788250 4.201090 2.164238 3.515462 4.420022 1.108370 2.895821 3.475288 2.435585 4.244671 2.566228 3.778516 5.257881 2.365028 4.320811 3.794552 5.145409 5.139121 0.000000 3.406820 5.207236 3.282552 4.375258 2.197504 3.981591 3.504872 3.554223 2.198177 2.815293 4.377019 1.107426 3.530115 2.711256 2.518754 5.025861 3.794334 4.359474 4.453213 2.575876 3.793490 2.600785 5.066030 5.147556 1.775626 0.000000 3.409613 5.227457 3.296059 4.392867 3.982594 2.199181 3.503991 3.565537 2.198006 4.384547 2.823631 3.530151 1.107264 2.716726 5.025087 2.518312 3.788049 4.360269 4.466272 2.572970 5.153593 5.074978 2.611596 3.799937 3.904525 4.358957 0.000000 4.277125 6.386586 4.218901 5.548769 3.419417 2.169807 2.780040 4.202231 2.163735 4.415790 3.518130 2.891938 1.108366 3.477751 4.232940 2.438374 2.553443 3.771337 5.259931 2.366144 5.132944 5.141710 3.801280 4.321994 2.772378 3.902757 1.776153 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:7,12,13,10,11,5,6,9,8,14,4,3,1,2/E:(2,3)(4,5)(6,7)/CRV:10.3,11.2,13.1,14.1/rA:28O1O1NN2CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;;;s5s6;s3;;s5s8;s6s8;s5s9;s6s9;s1s3s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0969777 0.6804053 0.5649689 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= 32214 LenC2= 6090 LenP2D= 21689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.168893572907 -648.178266847982 -0.009373275075 -647.962662290161 0.215604557821 -646.362932512559 1.599729777602 -646.363375388908 -0.000442876350 -646.351387792768 0.011987596140 -646.894002094303 -0.542614301534 -633.734170238292 13.159831856010 -645.717526955973 -11.983356717681 -648.385117224320 -2.667590268347 -647.877564978927 0.507552245393 -648.444184237610 -0.566619258683 -648.504302886369 -0.060118648760 -648.522381343874 -0.018078457505 -648.527669814104 -0.005288470230 -648.527778889962 -0.000109075859 -648.527785112145 -0.000006222182 -648.527786532549 -0.000001420404 -648.527786692048 -0.000000159499 -648.527786718623 -0.000000026575 -648.527786726585 -0.000000007962 -648.527786727685 -0.000000001099 -648.527786727768 -0.000000000083 -648.527786727755 0.000000000013 -648.527786728 24 6.454521747997e+02 -3.458911754649e+03 1.191555076271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191853. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.26D+02 9.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.46D+02 3.41D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.73D-01 7.08D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.96D-04 2.97D-03. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 7.20D-08 2.82D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 4.06D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.39D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.398 5.381 122.869 -0.002 0.004 96.806 252.830 27.189 251.457 -0.006 0.003 157.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1675.100S 2018-04-16T08:37:10.000+02:00 -18.80793 -18.76003 -14.12896 -14.07520 -10.02182 -9.95652 -9.92754 -9.91851 -9.91841 -9.91410 -9.91402 -9.91334 -9.91331 -9.90536 -1.06498 -0.97282 -0.87708 -0.79187 -0.73458 -0.71475 -0.69835 -0.63480 -0.62899 -0.59430 -0.57587 -0.54558 -0.49964 -0.48241 -0.46196 -0.44773 -0.43023 -0.42276 -0.41652 -0.40417 -0.39539 -0.38684 -0.37754 -0.37492 -0.36360 -0.35844 -0.33982 -0.33699 -0.32484 -0.32204 -0.31646 -0.30931 -0.27986 -0.27314 -0.27103 -0.24748 -0.22506 -0.19775 -0.12708 -0.04304 0.04979 0.07019 0.08100 0.08877 0.08895 0.09674 0.10470 0.10503 0.11188 0.11943 0.13274 0.13855 0.14773 0.14845 0.16017 0.16768 0.17350 0.17360 0.18092 0.19076 0.19287 0.19305 0.19718 0.20675 0.22634 0.23360 0.23423 0.25083 0.26165 0.27194 0.27951 0.29987 0.31078 0.31602 0.32133 0.33663 0.34285 0.34729 0.36446 0.37352 0.39413 0.41063 0.41338 0.42024 0.42929 0.43129 0.44774 0.45055 0.45999 0.48008 0.48586 0.48810 0.50452 0.51229 0.51722 0.52427 0.54660 0.56712 0.62204 0.62781 0.64365 0.66121 0.70699 0.70838 0.76693 0.76995 0.77160 0.77780 0.82096 0.84618 0.87892 0.90145 0.91851 0.92948 0.93715 0.96315 0.99821 1.02747 1.03096 1.03928 1.06073 1.07936 1.09288 1.10499 1.11224 1.15242 1.16170 1.16360 1.18454 1.21192 1.21929 1.28536 1.32851 1.37420 1.39177 1.45989 1.49041 1.50128 1.60420 1.68151 22.40386 22.47339 22.56512 22.57083 22.62396 22.65270 22.65327 22.66775 22.67093 22.67942 31.30290 31.47017 41.45915 41.53610 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.187830 -0.224115 -0.179199 0.121878 -0.076147 -0.076733 -0.455936 -0.139968 -0.197525 -0.435671 -0.435286 -0.470831 -0.469990 0.167433 0.211363 0.211192 0.200628 0.200306 0.256133 0.245081 0.208126 0.223574 0.223495 0.208064 0.216834 0.219342 0.219785 0.215997 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 O O N N C C C C C C C C C C -0.187830 -0.224115 -0.179199 0.121878 0.135217 0.134459 -0.055002 0.116165 0.047555 -0.003971 -0.003728 -0.034655 -0.034208 0.167433 0.00000 2.48563222e+00 -8.14208169e-01 5.83841303e-04 1.36397999e+02 5.38057771e+00 1.22869113e+02 -2.07900191e-03 4.00932486e-03 9.68058443e+01 -27.1658 -8.4045 -0.0010 -0.0008 -0.0006 2.6643 17.8642 109.8112 206.7677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.1579 109.7564 206.7673 233.3567 247.3371 249.4586 306.3309 331.4578 337.6183 361.7393 386.3421 425.9897 480.1849 501.3800 538.1042 565.4054 637.4872 681.0127 685.3378 719.6139 766.9852 769.9032 829.3127 850.9447 854.6584 886.9186 907.3795 926.7343 937.3921 957.1724 975.2606 994.8322 1053.2184 1071.9490 1078.1108 1092.5054 1098.4777 1123.5117 1128.6401 1145.8769 1181.6549 1182.1537 1239.2647 1261.1170 1272.3443 1284.8087 1301.5063 1312.3338 1330.8141 1334.9051 1347.4694 1349.6115 1352.8116 1357.2168 1362.7289 1369.8496 1374.4497 1414.0733 1450.4794 1457.4239 1458.4304 1461.6366 1480.7833 1615.7311 2970.2416 2972.4851 2974.2905 2978.3133 2978.9368 2996.3153 2999.5615 3006.6299 3028.1918 3031.7077 3032.0614 3037.7021 3041.6437 3045.2334 6.6341 6.0804 2.7126 5.3751 6.1221 3.6910 6.6142 2.1340 5.6538 3.2315 1.7898 2.2287 4.9580 3.1370 5.1691 4.0064 4.4437 5.6348 6.8688 5.6614 3.7635 2.6391 2.4729 3.3112 1.6804 2.3632 2.7665 2.0703 2.1879 2.3622 3.5354 2.9235 2.4908 1.8296 1.9495 1.9122 1.4594 1.7283 1.0794 1.0722 1.2022 2.0274 1.2832 1.4663 1.7946 1.6345 1.8797 1.7318 1.6847 1.3328 1.3179 1.5879 1.8346 1.5676 1.5317 1.7794 1.4553 1.9181 1.0758 1.0857 1.0840 1.0876 1.0919 10.2749 1.0672 1.0652 1.0615 1.0622 1.0640 1.0794 1.0811 1.0805 1.0998 1.0935 1.0981 1.1002 1.1005 1.1012 0.0025 0.0432 0.0683 0.1725 0.2207 0.1353 0.3657 0.1381 0.3797 0.2491 0.1574 0.2383 0.6736 0.4646 0.8819 0.7546 1.0640 1.5397 1.9008 1.7273 1.3044 0.9217 1.0021 1.4126 0.7232 1.0953 1.3420 1.0476 1.1327 1.2751 1.9812 1.7047 1.6279 1.2387 1.3350 1.3447 1.0376 1.2854 0.8101 0.8294 0.9890 1.6693 1.1611 1.3740 1.7117 1.5897 1.8759 1.7573 1.7580 1.3993 1.4098 1.7041 1.9782 1.7013 1.6758 1.9673 1.6198 2.2598 1.3336 1.3588 1.3585 1.3690 1.4106 15.8040 5.5473 5.5453 5.5327 5.5514 5.5631 5.7097 5.7312 5.7547 5.9420 5.9214 5.9478 5.9816 5.9988 6.0165 0.0117 4.1994 1.0069 0.1824 1.1221 0.0517 2.7869 0.2092 2.1697 0.0108 0.0947 0.8382 0.5871 3.7757 1.3845 4.9980 1.7868 19.9832 80.7742 2.4631 0.3309 1.0825 60.4275 57.0004 0.1612 4.6769 131.1873 5.1780 2.5716 13.3621 22.2506 76.1521 104.3405 0.6485 1.9095 0.2724 1.6361 8.9592 1.1253 0.5204 1.5112 48.5758 12.9974 1.0127 27.0129 0.2203 0.0113 3.1120 5.5856 0.2013 0.0522 8.6303 62.9703 29.6249 1.7238 43.7049 1.7602 16.3138 0.0306 6.3909 26.3371 25.3913 6.9423 188.7154 8.7174 7.4905 27.9095 3.6162 48.1574 123.7587 16.9734 79.5288 19.0468 3.1299 9.7433 64.7172 28.7438 43.6097 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.35 0.00 0.00 -0.31 0.00 0.00 0.02 0.00 0.00 -0.23 0.06 0.08 -0.01 -0.06 -0.08 -0.01 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.04 0.11 0.10 -0.04 -0.11 0.10 0.10 0.09 -0.08 -0.10 -0.09 -0.08 0.00 0.00 0.12 0.09 0.12 -0.02 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