Gaussian 09 GINC-KIMIK2075 CBGUSER 000189996 EM64L-G09RevD.01 23-Oct-2017 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 237.14570319999984 0 1 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000189996.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189996 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.3348 1.204 1.204 1.4359 1.4947 1.4436 1.4947 1.4436 1.4482 1.4482 1.4413 1.5389 1.1145 1.1122 1.5389 1.1145 1.1122 1.5356 1.1094 1.1069 1.1094 1.1069 1.4085 1.4085 1.3946 1.0958 1.3946 1.0958 1.3979 1.0903 1.3979 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 112.637 107.503 121.7204 112.6372 107.5034 121.7212 109.7678 125.1156 125.1166 107.6238 107.0051 111.9905 111.4793 110.8725 107.8383 107.6236 107.0053 111.9904 111.4794 110.8724 107.8383 111.3647 109.6741 109.3649 109.8458 110.2714 106.1845 111.3646 109.6742 109.3649 109.8459 110.2715 106.1844 126.2366 128.2069 105.1827 126.2364 128.2071 105.1824 119.6265 119.6278 120.7457 119.7609 120.8559 119.3813 119.7609 120.8563 119.381 118.4469 120.3073 121.2458 118.4468 120.3074 121.2458 118.5808 118.5808 122.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 16 63.3265 -159.884 -159.8856 -23.0961 -58.5765 -178.5048 63.5274 171.5688 51.6404 -66.3274 -168.3605 18.211 -36.342 150.2295 -58.5769 -178.5054 63.5267 171.5667 51.6381 -66.3297 -168.3609 18.2119 -36.3409 150.232 179.8612 -6.8851 -0.1389 173.1148 179.8612 -6.8865 -0.1387 173.1136 -13.583 166.4167 166.4169 -13.5834 54.1862 -67.6172 176.3155 171.236 49.4325 -66.6347 -68.6078 169.5887 53.5215 54.1864 -67.617 176.3157 171.2364 49.4329 -66.6343 -68.6074 169.5892 53.5219 -54.6031 67.1007 -176.2068 67.1007 -171.1955 -54.503 -176.2068 -54.503 62.1895 179.9039 0.3944 -0.0958 -179.6053 179.9042 0.3944 -0.0961 -179.6059 0.1873 -179.8336 179.704 -0.3169 0.1874 -179.8336 179.7044 -0.3166 179.9055 -0.0946 -0.0734 179.9265 179.9055 -0.0944 -0.0734 179.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7753 LenP2D= 25742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00534 0.00684 0.01039 0.01073 0.01091 0.01092 0.01108 0.01150 0.01731 0.01997 0.02055 0.02076 0.02115 0.02116 0.02128 0.02139 0.02142 0.02316 0.02988 0.03214 0.04334 0.04522 0.04880 0.05193 0.05758 0.05963 0.07112 0.07949 0.07961 0.08580 0.08912 0.08921 0.10696 0.12040 0.15967 0.15995 0.16000 0.16040 0.16837 0.17323 0.21781 0.22000 0.22985 0.23145 0.23972 0.24165 0.24994 0.25000 0.25000 0.25001 0.25493 0.27025 0.27824 0.27933 0.30398 0.32129 0.32164 0.32280 0.32365 0.32389 0.32650 0.32666 0.32892 0.32930 0.33514 0.34148 0.34216 0.34780 0.34821 0.35738 0.36052 0.38561 0.38663 0.40298 0.41753 0.41801 0.44791 0.45599 0.46089 0.47791 0.53467 0.87224 1.02818 RFO step: Lambda=-1.34031697D-05. 1 2 3 0.00232118 0.00000264 0.00000000 0.00001093 0.00001075 0.00001075 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 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 2.67015 2.38122 2.38122 2.70194 2.78562 2.64131 2.78562 2.64131 2.71696 2.71696 2.72121 2.91758 2.08211 2.09798 2.91758 2.08211 2.09798 2.93015 2.09157 2.08715 2.09157 2.08715 2.68463 2.68463 2.66413 2.06180 2.66413 2.06180 2.65208 2.06638 2.65208 2.06638 2.05356 1.90575 2.18776 2.05356 1.90575 2.18776 1.92572 2.17873 2.17874 1.90298 1.86446 1.91622 1.96286 1.92517 1.89099 1.90299 1.86446 1.91622 1.96286 1.92517 1.89099 1.93332 1.90850 1.90020 1.91549 1.92661 1.87879 1.93332 1.90850 1.90020 1.91549 1.92661 1.87879 2.19305 2.25407 1.83594 2.19305 2.25408 1.83594 2.09434 2.09434 2.09451 2.09417 2.09505 2.09364 2.09417 2.09505 2.09365 2.07318 2.11126 2.09875 2.07318 2.11125 2.09875 2.07302 2.07302 2.13715 0.83751 -2.81132 -2.81133 -0.17698 -0.83919 -2.96456 1.27175 2.89978 0.77441 -1.27247 -2.98932 0.13644 -0.40339 2.72237 -0.83918 -2.96456 1.27175 2.89978 0.77440 -1.27247 -2.98942 0.13651 -0.40348 2.72244 3.07265 -0.05236 -0.06895 3.08923 3.07271 -0.05247 -0.06888 3.08913 -0.26794 2.87365 2.87364 -0.26795 0.92527 -1.18796 3.04690 2.98986 0.87663 -1.17170 -1.18019 2.98977 0.94144 0.92526 -1.18797 3.04689 2.98985 0.87663 -1.17170 -1.18019 2.98977 0.94144 -1.01233 1.09675 -3.11835 1.09676 -3.07734 -1.00926 -3.11835 -1.00926 1.05881 3.13910 0.02474 -0.00250 -3.11685 3.13909 0.02474 -0.00250 -3.11686 0.00492 -3.13660 3.11930 -0.02222 0.00492 -3.13660 3.11930 -0.02222 3.13913 -0.00247 -0.00254 3.13905 3.13912 -0.00247 -0.00255 3.13905 -0.00124 -0.00163 -0.00163 -0.00072 -0.00035 -0.00003 -0.00035 -0.00003 0.00018 0.00018 0.00042 0.00001 -0.00004 0.00006 0.00001 -0.00004 0.00006 -0.00016 0.00006 0.00001 0.00006 0.00001 0.00018 0.00018 0.00008 -0.00008 0.00008 -0.00008 0.00012 0.00005 0.00012 0.00005 0.00010 0.00015 -0.00026 0.00010 0.00015 -0.00026 -0.00018 0.00009 0.00009 -0.00004 0.00003 0.00007 -0.00004 0.00003 -0.00005 -0.00004 0.00003 0.00007 -0.00004 0.00003 -0.00005 -0.00010 0.00005 0.00003 0.00001 0.00005 -0.00005 -0.00010 0.00005 0.00003 0.00001 0.00005 -0.00005 -0.00011 0.00018 -0.00007 -0.00011 0.00018 -0.00007 0.00012 0.00012 -0.00024 0.00009 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00017 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00014 0.00014 -0.00028 0.00010 0.00000 0.00000 -0.00011 -0.00005 0.00000 0.00000 -0.00009 -0.00004 -0.00003 0.00002 0.00008 0.00005 0.00011 -0.00005 0.00000 0.00000 -0.00009 -0.00004 -0.00003 0.00002 0.00007 0.00006 0.00011 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00007 -0.00006 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00007 -0.00006 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00195 -0.00146 -0.00146 -0.00019 -0.00026 0.00139 -0.00026 0.00139 0.00069 0.00069 -0.00021 0.00004 0.00021 -0.00001 0.00004 0.00021 -0.00001 0.00007 0.00007 0.00009 0.00007 0.00009 -0.00014 -0.00014 0.00003 0.00009 0.00003 0.00009 0.00035 -0.00002 0.00035 -0.00002 0.00058 0.00032 -0.00087 0.00058 0.00032 -0.00087 0.00103 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-0.00031 -0.00017 -0.00031 0.00034 0.00017 0.00048 0.00032 0.00034 0.00017 0.00048 0.00032 -0.00017 -0.00017 -0.00001 -0.00001 -0.00017 -0.00017 -0.00001 -0.00001 -0.00173 -0.00129 -0.00129 -0.00266 -0.00111 -0.00096 -0.00111 -0.00095 0.00042 0.00043 0.00156 0.00002 -0.00026 0.00024 0.00002 -0.00026 0.00024 -0.00050 0.00018 -0.00001 0.00018 -0.00001 0.00061 0.00061 0.00015 -0.00038 0.00015 -0.00038 0.00006 0.00017 0.00006 0.00017 0.00025 0.00033 -0.00071 0.00023 0.00033 -0.00072 -0.00138 0.00070 0.00069 0.00021 -0.00002 0.00099 -0.00047 -0.00010 -0.00056 0.00020 -0.00002 0.00100 -0.00047 -0.00010 -0.00056 -0.00039 0.00036 0.00012 0.00024 -0.00011 -0.00021 -0.00039 0.00036 0.00012 0.00024 -0.00011 -0.00021 -0.00112 0.00084 0.00029 -0.00113 0.00082 0.00030 0.00075 0.00074 -0.00150 0.00063 0.00006 -0.00066 0.00063 0.00006 -0.00066 0.00079 -0.00021 -0.00059 0.00079 -0.00021 -0.00059 0.00067 0.00067 -0.00134 0.00013 -0.00037 -0.00033 -0.00083 -0.00011 0.00034 0.00050 0.00003 0.00049 0.00064 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-0.00098 -0.00057 -0.00020 0.00071 0.00109 -0.00058 -0.00020 0.00072 0.00109 0.00029 0.00029 -0.00008 -0.00008 0.00029 0.00029 -0.00008 -0.00008 2.66647 2.37847 2.37847 2.69908 2.78425 2.64174 2.78426 2.64175 2.71808 2.71809 2.72256 2.91764 2.08206 2.09821 2.91764 2.08206 2.09821 2.92971 2.09182 2.08723 2.09182 2.08723 2.68510 2.68509 2.66431 2.06152 2.66431 2.06152 2.65249 2.06653 2.65249 2.06653 2.05443 1.90640 2.18619 2.05442 1.90640 2.18619 1.92538 2.17890 2.17890 1.90330 1.86469 1.91745 1.96253 1.92497 1.88981 1.90330 1.86468 1.91746 1.96253 1.92497 1.88981 1.93327 1.90909 1.90022 1.91560 1.92697 1.87772 1.93327 1.90909 1.90022 1.91560 1.92697 1.87772 2.19278 2.25509 1.83522 2.19277 2.25507 1.83523 2.09494 2.09493 2.09331 2.09464 2.09521 2.09304 2.09464 2.09521 2.09304 2.07418 2.11084 2.09817 2.07418 2.11084 2.09817 2.07388 2.07388 2.13542 0.83602 -2.81344 -2.81341 -0.17968 -0.83784 -2.96314 1.27380 2.90094 0.77564 -1.27060 -2.98885 0.13867 -0.40261 2.72491 -0.83786 -2.96315 1.27379 2.90095 0.77566 -1.27059 -2.98844 0.13834 -0.40222 2.72455 3.07344 -0.05339 -0.06813 3.08822 3.07321 -0.05284 -0.06841 3.08872 -0.26646 2.87513 2.87516 -0.26643 0.92417 -1.18956 3.04623 2.98905 0.87533 -1.17207 -1.18288 2.98659 0.93918 0.92419 -1.18954 3.04625 2.98906 0.87534 -1.17206 -1.18286 2.98660 0.93920 -1.01127 1.09860 -3.11753 1.09860 -3.07471 -1.00766 -3.11753 -1.00766 1.05940 3.13938 0.02374 -0.00221 -3.11784 3.13940 0.02376 -0.00220 -3.11784 0.00434 -3.13680 3.12001 -0.02113 0.00434 -3.13680 3.12001 -0.02113 3.13941 -0.00218 -0.00263 3.13897 3.13941 -0.00218 -0.00263 3.13897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001631 0.000224 0.008615 0.002321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147046e-05 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.413 1.2601 1.2601 1.4298 1.4741 1.3977 1.4741 1.3977 1.4378 1.4378 1.44 1.5439 1.1018 1.1102 1.5439 1.1018 1.1102 1.5506 1.1068 1.1045 1.1068 1.1045 1.4206 1.4206 1.4098 1.0911 1.4098 1.0911 1.4034 1.0935 1.4034 1.0935 -DE/DX = -0.0012|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 117.6604 109.1915 125.3494 117.6606 109.1914 125.3494 110.3355 124.8321 124.8323 109.0329 106.8257 109.7915 112.4633 110.3042 108.346 109.033 106.8257 109.7913 112.4634 110.3041 108.346 110.7711 109.349 108.8732 109.7493 110.3866 107.6466 110.771 109.3491 108.8732 109.7493 110.3867 107.6466 125.6523 129.1489 105.1915 125.6524 129.1491 105.1913 119.9967 119.9969 120.0064 119.9871 120.0376 119.957 119.9871 120.0375 119.957 118.7844 120.966 120.2496 118.7844 120.966 120.2496 118.7751 118.7751 122.4497 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 47.986 -161.0768 -161.0771 -10.1399 -48.0818 -169.8569 72.8659 166.1453 44.3702 -72.9071 -171.2755 7.8173 -23.1127 155.9801 -48.0814 -169.8568 72.866 166.1453 44.3699 -72.9073 -171.2811 7.8213 -23.1178 155.9845 176.0497 -2.9998 -3.9507 176.9998 176.0532 -3.0063 -3.9464 176.9941 -15.3521 164.648 164.6474 -15.3526 53.0138 -68.065 174.5742 171.3063 50.2275 -67.1332 -67.6199 171.3013 53.9406 53.0133 -68.0655 174.5737 171.306 50.2272 -67.1336 -67.6202 171.3011 53.9403 -58.0025 62.8394 -178.6685 62.8394 -176.3187 -57.8266 -178.6685 -57.8266 60.6655 179.857 1.4174 -0.1431 -178.5826 179.8568 1.4172 -0.1431 -178.5827 0.2817 -179.7139 178.7225 -1.2731 0.2817 -179.7139 178.7226 -1.2731 179.8586 -0.1414 -0.1457 179.8542 179.8585 -0.1415 -0.1459 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 237.14570319999984 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461129 0.000000 6.461206 4.676070 0.000000 7.751073 2.364053 3.480985 0.000000 7.751083 3.480983 2.364048 1.435887 0.000000 5.535765 2.388325 2.388330 2.297072 2.297068 0.000000 9.014580 3.036644 4.750056 1.494655 2.438818 3.668863 0.000000 9.014628 4.750064 3.036647 2.438821 1.494653 3.668874 2.964327 0.000000 10.194365 4.436647 5.171274 2.448459 2.863046 4.692887 1.538886 2.539302 0.000000 10.194373 5.171277 4.436637 2.863050 2.448455 4.692884 2.539303 1.538886 1.535611 0.000000 6.478058 1.204043 3.539577 1.443630 2.322220 1.448230 2.566518 3.653113 3.823403 4.265601 0.000000 6.478095 3.539576 1.204043 2.322222 1.443625 1.448234 3.653107 2.566523 4.265600 3.823397 2.369273 0.000000 4.094474 3.030964 3.030990 3.693727 3.693727 1.441291 5.021176 5.021197 6.119301 6.119299 2.564384 2.564398 0.000000 3.612018 2.879730 4.406857 4.349133 4.736136 2.463369 5.542014 6.086014 6.782788 7.054155 2.984515 3.814022 1.408477 0.000000 3.612018 4.406838 2.879803 4.736164 4.349169 2.463388 6.086018 5.542075 7.054185 6.782820 3.814026 2.984566 1.408479 2.448670 0.000000 2.349758 4.189336 5.358398 5.736833 6.036282 3.739411 6.926646 7.370686 8.174901 8.402040 4.374613 4.979365 2.424618 1.394602 2.820788 0.000000 2.349758 5.358356 4.189420 6.036299 5.736865 3.739423 7.370674 6.926711 8.402062 8.174932 4.979353 4.374664 2.424619 2.820788 1.394602 2.455186 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13091 0.86137 1.02342 0.90515 1.12339 1.43028 1.39581 0.31377 0.49179 0.49635 1.13242 0.85924 0.97156 0.83237 1.27428 1.08140 1.06619 0.39690 0.21476 0.37420 1.13242 0.85924 0.97156 0.83237 1.27426 1.08142 1.06619 0.39688 0.21478 0.37420 1.15945 0.83069 0.84144 0.78543 0.96287 0.84863 1.18232 0.10218 0.02193 0.40949 1.15945 0.83069 0.84144 0.78542 0.96288 0.84863 1.18230 0.10219 0.02193 0.40948 1.15919 0.83102 0.81848 0.76337 0.96822 0.96091 1.15336 0.18178 0.10382 0.45267 1.17434 0.81422 0.73532 0.64059 0.79253 0.90442 0.92935 0.02920 0.13736 0.19996 1.17434 0.81422 0.73532 0.64059 0.79257 0.90439 0.92934 0.02921 0.13735 0.19995 1.17427 0.81424 0.72344 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-90.6787 -108.8510 -103.9948 0.0019 -0.0021 0.4889 10.4962 -7.6762 -2.8200 0.0019 -0.0021 0.4889 128.6951 -0.0289 0.0483 -23.4148 0.0107 0.0027 -6.5764 -0.0047 0.0163 -13.3447 -5951.4016 -1133.3452 -166.9234 -0.2954 0.2712 -0.2022 -22.4414 0.2837 -41.7727 -1009.6435 -999.1639 -203.9687 0.7427 0.0827 -0.0821 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 0 237.14570319999984 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574170 0.000000 6.574183 4.781857 0.000000 7.817446 2.365287 3.518027 0.000000 7.817443 3.518022 2.365288 1.429802 0.000000 5.648599 2.437730 2.437733 2.252546 2.252543 0.000000 9.101359 3.023219 4.801816 1.474085 2.484780 3.649816 0.000000 9.101394 4.801823 3.023235 2.484783 1.474086 3.649828 2.993100 0.000000 10.269365 4.434930 5.181756 2.457841 2.870706 4.656450 1.543918 2.546740 0.000000 10.269359 5.181751 4.434933 2.870711 2.457843 4.656450 2.546742 1.543918 1.550567 0.000000 6.576559 1.260086 3.587472 1.397722 2.304746 1.437753 2.551595 3.651187 3.797892 4.241836 0.000000 6.576566 3.587469 1.260086 2.304745 1.397721 1.437753 3.651183 2.551595 4.241831 3.797893 2.360296 0.000000 4.208598 3.063535 3.063541 3.646850 3.646846 1.440002 4.998192 4.998214 6.081082 6.081079 2.550650 2.550653 0.000000 3.708394 2.914954 4.444290 4.320128 4.704436 2.477370 5.531729 6.078579 6.757203 7.033589 2.989267 3.812675 1.420645 0.000000 3.708394 4.444282 2.914961 4.704435 4.320121 2.477373 6.078546 5.531745 7.033581 6.757186 3.812677 2.989277 1.420645 2.460709 0.000000 2.423890 4.228942 5.398619 5.721519 6.017040 3.766582 6.930499 7.374896 8.164297 8.394462 4.393130 4.990302 2.451081 1.409797 2.835745 0.000000 2.423890 5.398608 4.228951 6.017041 5.721512 3.766584 7.374859 6.930523 8.394457 8.164282 4.990301 4.393139 2.451081 2.835745 1.409797 2.460242 0.000000 1.412981 5.283000 5.283011 6.411689 6.411685 4.235619 7.711114 7.711146 8.861058 8.861053 5.192709 5.192715 2.795617 2.421263 2.421263 1.403422 1.403422 0.000000 9.211637 2.748541 5.594225 2.080183 3.373601 4.067674 1.101806 3.951593 2.213055 3.518701 2.731621 4.379508 5.281995 5.538293 6.512146 6.914087 7.716614 7.860172 0.000000 9.245689 3.351231 5.055562 2.124555 2.869579 3.955327 1.110203 3.462642 2.192215 2.860451 2.959620 3.954111 5.233366 5.808813 6.220968 7.158801 7.498531 7.875792 1.793477 0.000000 9.211647 5.594223 2.748544 3.373603 2.080184 4.067675 3.951591 1.101806 3.518701 2.213056 4.379511 2.731620 5.281999 6.512159 5.538289 7.716627 6.914087 7.860180 4.965271 4.229487 0.000000 9.245806 5.055591 3.351276 2.869581 2.124553 3.955366 3.462644 1.110203 2.860450 2.192214 3.954115 2.959619 5.233440 6.221059 5.808890 7.498637 7.158896 7.875900 4.229491 4.181259 1.793477 0.000000 10.389935 4.610223 5.424574 2.768341 3.249108 4.877993 2.177397 2.812005 1.106813 2.188403 4.020428 4.513061 6.260061 6.847025 7.263755 8.244916 8.593360 8.995251 2.490636 3.097645 3.856002 2.677236 0.000000 11.206086 5.141743 6.198904 3.406925 3.883789 5.630673 2.169500 3.508339 1.104473 2.194828 4.671166 5.263656 7.040946 7.657445 8.013981 9.063593 9.367075 9.803557 2.587366 2.474486 4.371659 3.861038 1.784951 0.000000 10.389862 5.424553 4.610206 3.249116 2.768349 4.877975 2.812007 2.177399 2.188403 1.106813 4.513070 4.020435 6.260019 7.263719 6.846961 8.593310 8.244843 8.995185 3.856002 2.677237 2.490637 3.097644 3.101540 2.518207 0.000000 11.206107 6.198905 5.141754 3.883792 3.406927 5.630680 3.508341 2.169501 2.194828 1.104473 5.263660 4.671167 7.040958 8.014008 7.657445 9.367103 9.063599 9.803576 4.371659 3.861040 2.587371 2.474483 2.518208 2.544827 1.784951 0.000000 4.591221 2.190288 4.976176 4.021464 4.723945 2.703841 5.066865 6.080274 6.353398 6.863551 2.654963 4.120785 2.181836 1.091058 3.449140 2.171199 3.926638 3.413254 4.878152 5.409993 6.679127 6.181170 6.387827 7.187600 7.149052 7.848255 0.000000 4.591221 4.976167 2.190289 4.723942 4.021453 2.703845 6.080238 5.066870 6.863533 6.353371 4.120790 2.654977 2.181835 3.449140 1.091058 3.926638 2.171200 3.413254 6.679110 6.181085 4.878138 5.410051 7.149071 7.848220 6.387759 7.187587 4.351093 0.000000 2.650798 4.651202 6.440815 6.428594 6.887735 4.657942 7.540684 8.250537 8.824991 9.197653 5.059283 5.955967 3.449100 2.183943 3.929058 1.093480 3.444071 2.170592 7.379900 7.786560 8.669495 8.332146 8.857907 9.679744 9.422897 10.176444 2.517343 5.019951 0.000000 2.650799 6.440804 4.651211 6.887733 6.428586 4.657945 8.250495 7.540703 9.197642 8.824969 5.955968 5.059294 3.449100 3.929058 2.183943 3.444071 1.093480 2.170592 8.669478 8.332033 7.379896 7.786653 9.422943 10.176408 8.857824 9.679743 5.019951 2.517343 4.335319 0.000000 1.2038837 0.2114459 0.1822916 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7753 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -877.558966559081 -877.173371845298 0.385594713783 -877.711804685755 -0.538432840458 -877.933836611617 -0.222031925862 -877.940378665885 -0.006542054268 -877.944040093958 -0.003661428073 -877.944382307870 -0.000342213912 -877.944421417081 -0.000039109211 -877.944435005732 -0.000013588652 -877.944346584053 0.000088421679 -877.944346208159 0.000000375894 -877.944347122507 -0.000000914348 -877.944347155480 -0.000000032974 -877.944347203229 -0.000000047748 -877.944347204928 -0.000000001699 -877.944347205010 -0.000000000083 -877.944347205027 -0.000000000017 -877.944347205013 0.000000000015 -877.944347205 18 8.744255758555e+02 -4.657243971673e+03 1.602462584585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18141808e+00 2.05949769e-04 -1.85949097e-04 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 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.059513749 -0.000006790 0.000006194 -0.017544815 -0.071425436 0.001350650 -0.017561200 0.071420767 -0.001347669 -0.010268882 -0.016399268 0.017792044 -0.010273704 0.016396341 -0.017790323 0.015898824 0.000002690 -0.000002428 -0.004048284 -0.010088080 -0.008297071 -0.004049317 0.010086993 0.008297558 0.005630447 -0.006470251 -0.003620602 0.005630879 0.006472031 0.003619478 0.026100860 0.074871256 -0.012045982 0.026114933 -0.074865093 0.012043853 0.016608181 0.000002492 -0.000001607 0.006981305 -0.011094913 -0.004654557 0.006983107 0.011095985 0.004652451 -0.001717943 -0.001975712 -0.000434525 -0.001718731 0.001974668 0.000434741 0.037243758 0.000004578 -0.000003675 -0.000271707 0.006980718 0.002252314 -0.002540138 0.002915299 -0.001582660 -0.000270963 -0.006980671 -0.002251937 -0.002539215 -0.002915692 0.001582802 -0.002291002 0.000240981 0.001161820 -0.001158888 0.000175457 0.000933748 -0.002291201 -0.000241498 -0.001161591 -0.001159374 -0.000176019 -0.000933469 -0.000874908 0.003825568 0.001553046 -0.000872632 -0.003825617 -0.001553186 -0.003112874 -0.000578234 -0.000214638 -0.003112767 0.000577451 0.000215218 0.074871256 0.018764740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.962036777574 -877.962387371970 -0.000350594396 -877.962228624392 0.000158747578 -877.962405338768 -0.000176714375 -877.962415132967 -0.000009794199 -877.962341332318 0.000073800649 -877.962341647049 -0.000000314731 -877.962341570520 0.000000076529 -877.962341679034 -0.000000108515 -877.962341681717 -0.000000002683 -877.962341681845 -0.000000000127 -877.962341681863 -0.000000000018 -877.962341681879 -0.000000000016 -877.962341682 13 8.739191705754e+02 -4.645180341087e+03 1.596683004970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.268031 -18.758735 -18.758734 -14.088460 -14.088434 -14.077982 -10.049167 -10.049160 -9.986888 -9.966024 -9.965750 -9.965744 -9.930603 -9.930524 -9.917907 -9.917891 -9.915569 -9.915551 -1.094990 -1.030147 -0.970980 -0.947128 -0.887439 -0.813536 -0.793544 -0.765008 -0.698192 -0.692875 -0.680711 -0.638935 -0.601638 -0.599345 -0.565168 -0.554074 -0.536390 -0.500702 -0.477030 -0.475796 -0.462724 -0.461749 -0.432577 -0.428003 -0.421869 -0.414808 -0.401707 -0.391476 -0.388791 -0.388623 -0.380079 -0.374974 -0.366262 -0.359010 -0.344164 -0.338186 -0.329759 -0.329265 -0.321656 -0.303497 -0.292745 -0.270480 -0.251856 -0.237339 -0.231477 -0.207849 -0.202688 -0.051769 -0.049026 -0.040211 0.003274 0.039166 0.052927 0.061923 0.076969 0.077988 0.079574 0.092983 0.099362 0.106099 0.110251 0.124538 0.126127 0.130638 0.146919 0.147077 0.159193 0.164396 0.166599 0.171568 0.174496 0.174886 0.184829 0.198969 0.216028 0.216067 0.224883 0.229465 0.241704 0.252011 0.258495 0.261014 0.264988 0.272826 0.280148 0.294286 0.299571 0.299717 0.308525 0.324078 0.330600 0.341953 0.345134 0.352747 0.354351 0.366810 0.374990 0.388277 0.390678 0.392883 0.394039 0.401625 0.402637 0.419457 0.425297 0.427931 0.446114 0.462439 0.473494 0.481885 0.489194 0.503629 0.514937 0.527750 0.540097 0.543745 0.573735 0.604080 0.610646 0.620099 0.629432 0.647197 0.678946 0.700736 0.702717 0.731325 0.757483 0.778770 0.786327 0.789330 0.818662 0.835361 0.853449 0.875435 0.891381 0.896928 0.902954 0.919234 0.942193 0.947902 0.951413 0.954019 0.965153 0.982832 0.994381 1.001472 1.014046 1.047769 1.056428 1.088063 1.095128 1.130162 1.134762 1.147690 1.163485 1.168466 1.234407 1.242522 1.270038 1.346848 1.375004 1.385629 1.437365 1.484492 1.487676 1.686421 1.697965 1.941736 22.265979 22.373357 22.402144 22.473387 22.507797 22.533981 22.561138 22.595221 22.609932 22.632575 22.684298 22.761248 31.429891 31.502133 31.502512 41.535258 41.543149 52.996465 37.168028 29.117511 29.117528 22.045952 22.044330 22.044709 15.957523 15.958312 15.957514 15.957157 15.957937 15.958496 15.958360 15.956974 15.953584 15.955238 15.953403 15.955274 3.674038 1.943558 2.573902 2.486071 2.095332 2.075947 1.540820 1.511330 1.778369 1.627902 1.772882 1.705582 1.738500 1.626065 1.540442 1.810579 1.488638 1.388361 1.906385 1.330144 1.922631 1.286943 1.462833 1.129043 1.364395 1.299600 1.395867 1.480049 2.380185 1.687488 1.756408 2.107118 1.821849 1.614125 1.631493 1.760851 1.591273 1.317384 1.238856 2.381155 1.758579 2.046190 2.276547 1.266387 2.430637 1.777758 2.141266 1.865589 1.493139 2.183622 2.239900 2.485657 2.507521 1.816640 1.517071 1.374920 1.565552 1.739474 1.441448 1.614194 1.654902 2.236662 1.708135 0.937541 1.745401 1.291306 1.438812 1.616148 1.434004 1.536545 1.448856 1.385961 1.593910 1.709903 1.902562 1.344615 1.927464 1.415669 1.160975 1.545115 1.410088 1.461002 1.869359 1.629151 1.356709 1.430775 1.302380 2.196935 1.323289 2.737337 1.466201 1.850731 1.560249 1.896491 1.698643 1.844248 1.702508 2.041578 2.592222 1.639650 2.523120 1.885656 1.823956 2.064188 1.865894 2.026498 2.026990 2.612164 2.097285 2.064782 2.354869 3.390742 1.960504 2.105239 2.215878 1.947793 2.133694 2.365988 3.354622 2.361772 2.268596 1.977027 2.371486 2.505089 2.394515 2.474023 2.378260 2.332657 2.672562 2.555650 2.551194 2.746592 2.506576 2.752305 3.106656 2.936565 3.170079 2.954915 3.109595 3.009374 2.962341 2.985682 2.955799 2.978395 2.833216 2.827591 2.896697 2.703486 2.983289 2.616623 2.633911 2.865920 3.085347 2.564834 2.780200 2.959071 3.263118 2.714538 2.828429 2.813479 2.834632 3.630395 3.110302 4.099181 4.113292 5.039078 5.105724 6.408269 57.407120 57.393490 57.399035 57.416161 57.407125 57.403720 57.407698 57.393305 57.393717 57.372223 57.397509 57.383135 80.086410 80.080101 80.052598 105.843993 105.844746 135.434608 8.739191705754D+02 PT1467.700S 2017-10-23T22:40:36.000+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 F O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.172243 -0.203337 -0.203334 -0.144413 -0.144415 -0.392813 -0.357280 -0.357279 -0.403822 -0.403820 0.242666 0.242661 0.458180 -0.314958 -0.314960 -0.410253 -0.410242 0.339373 0.249447 0.226846 0.249447 0.226846 0.216752 0.225372 0.216752 0.225372 0.298315 0.298310 0.258415 0.258415 0.00000 -14.07798 -10.04917 -10.04916 -9.98689 -9.96602 -9.96575 -9.96574 -9.93060 -9.93052 -9.91791 -9.91789 -9.91557 -9.91555 -1.09499 -1.03015 -0.97098 -0.94713 -0.88744 -0.81354 -0.79354 -0.76501 -0.69819 -0.69287 -0.68071 -0.63893 -0.60164 -0.59934 -0.56517 -0.55407 -0.53639 -0.50070 -0.47703 -0.47580 -0.46272 -0.46175 -0.43258 -0.42800 -0.42187 -0.41481 -0.40171 -0.39148 -0.38879 -0.38862 -0.38008 -0.37497 -0.36626 -0.35901 -0.34416 -0.33819 -0.32976 -0.32927 -0.32166 -0.30350 -0.29275 -0.27048 -0.25186 -0.23734 -0.23148 -0.20785 -0.20269 -0.05177 -0.04903 -0.04021 0.00327 0.03917 0.05293 0.06192 0.07697 0.07799 0.07957 0.09298 0.09936 0.10610 0.11025 0.12454 0.12613 0.13064 0.14692 0.14708 0.15919 0.16440 0.16660 0.17157 0.17450 0.17489 0.18483 0.19897 0.21603 0.21607 0.22488 0.22946 0.24170 0.25201 0.25849 0.26101 0.26499 0.27283 0.28015 0.29429 0.29957 0.29972 0.30853 0.32408 0.33060 0.34195 0.34513 0.35275 0.35435 0.36681 0.37499 0.38828 0.39068 0.39288 0.39404 0.40162 0.40264 0.41946 0.42530 0.42793 0.44611 0.46244 0.47349 0.48189 0.48919 0.50363 0.51494 0.52775 0.54010 0.54374 0.57373 0.60408 0.61065 0.62010 0.62943 0.64720 0.67895 0.70074 0.70272 0.73133 0.75748 0.77877 0.78633 0.78933 0.81866 0.83536 0.85345 0.87543 0.89138 0.89693 0.90295 0.91923 0.94219 0.94790 0.95141 0.95402 0.96515 0.98283 0.99438 1.00147 1.01405 1.04777 1.05643 1.08806 1.09513 1.13016 1.13476 1.14769 1.16348 1.16847 1.23441 1.24252 1.27004 1.34685 1.37500 1.38563 1.43736 1.48449 1.48768 1.68642 1.69797 1.94174 22.26598 22.37336 22.40214 22.47339 22.50780 22.53398 22.56114 22.59522 22.60993 22.63258 22.68430 22.76125 31.42989 31.50213 31.50251 41.53526 41.54315 52.99647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.26803 -18.75873 -18.75873 -14.08846 -14.08843 -14.07798 -10.04917 -10.04916 -9.98689 -9.96602 -9.96575 -9.96574 -9.93060 -9.93052 -9.91791 -9.91789 -9.91557 -9.91555 -1.09499 -1.03015 -0.97098 -0.94713 -0.88744 -0.81354 -0.79354 -0.76501 -0.69819 -0.69287 -0.68071 -0.63893 -0.60164 -0.59934 -0.56517 -0.55407 -0.53639 -0.50070 -0.47703 -0.47580 -0.46272 -0.46175 -0.43258 -0.42800 -0.42187 -0.41481 -0.40171 -0.39148 -0.38879 -0.38862 -0.38008 -0.37497 -0.36626 -0.35901 -0.34416 -0.33819 -0.32976 -0.32927 -0.32166 -0.30350 -0.29275 -0.27048 -0.25186 -0.23734 -0.23148 -0.20785 -0.20269 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13099 0.86133 1.02553 0.91724 1.09301 1.42419 1.39851 0.34818 0.50106 0.50897 1.13252 0.85918 0.97344 0.85873 1.27050 1.02984 1.08052 0.42158 0.23432 0.39997 1.13252 0.85918 0.97344 0.85873 1.27047 1.02987 1.08052 0.42156 0.23434 0.39997 1.15926 0.83091 0.82987 0.73509 0.98919 0.85090 1.20817 0.07886 0.02020 0.41776 1.15926 0.83091 0.82987 0.73509 0.98919 0.85090 1.20816 0.07886 0.02021 0.41775 1.15917 0.83104 0.81885 0.75565 0.97539 0.96035 1.15509 0.17904 0.08761 0.45029 1.17431 0.81425 0.73614 0.63705 0.78940 0.91073 0.93988 0.03368 0.13091 0.19190 1.17431 0.81425 0.73614 0.63705 0.78945 0.91069 0.93987 0.03368 0.13090 0.19190 1.17427 0.81426 0.72298 0.63380 0.88344 0.86244 0.92015 0.13033 0.07865 0.18339 1.17427 0.81426 0.72298 0.63380 0.88342 0.86245 0.92016 0.13030 0.07868 0.18340 1.17439 0.81439 0.78814 0.11891 0.83967 0.86634 0.81452 0.10596 0.06964 0.15876 1.17439 0.81439 0.78814 0.11891 0.83967 0.86633 0.81452 0.10594 0.06966 0.15875 1.17435 0.81414 0.76218 0.30778 0.78272 0.95196 0.84649 -0.08977 -0.16950 0.16666 1.17435 0.81408 0.75207 0.55872 0.92128 0.93064 0.77252 0.02626 0.14467 0.22554 1.17435 0.81408 0.75207 0.55872 0.92127 0.93065 0.77251 0.02625 0.14470 0.22553 1.17434 0.81413 0.74945 0.55468 0.92373 0.91449 0.79531 0.08535 0.12699 0.24100 1.17434 0.81413 0.74945 0.55468 0.92374 0.91448 0.79531 0.08537 0.12696 0.24101 1.17453 0.81399 0.78148 0.32481 0.67203 0.96153 0.85140 0.01364 -0.09088 0.16858 0.50906 0.23170 0.51082 0.25943 0.50906 0.23170 0.51082 0.25943 0.51126 0.27181 0.51196 0.25964 0.51126 0.27181 0.51196 0.25964 0.50633 0.19154 0.50633 0.19154 0.50949 0.23411 0.50949 0.23411 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 F O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.208998 -0.260591 -0.260590 -0.120200 -0.120197 -0.372478 -0.358252 -0.358248 -0.403711 -0.403713 0.249294 0.249292 0.452990 -0.320125 -0.320130 -0.379476 -0.379473 0.328881 0.259245 0.229746 0.259245 0.229746 0.216928 0.228407 0.216928 0.228407 0.302128 0.302128 0.256407 0.256407 0.00000 2.77153678e+00 2.78446733e-04 -2.60402011e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0445 0.0007 -0.0007 7.0445 -90.8033 -111.1478 -103.6579 0.0027 -0.0021 1.6613 11.0664 -9.2782 -1.7882 0.0027 -0.0021 1.6613 165.7402 -0.0274 0.0490 -22.7767 0.0135 -0.0007 -4.2304 -0.0046 0.0178 -13.1218 -6056.2342 -1174.0055 -166.5563 -0.2939 0.2870 -0.1936 -9.4442 0.2860 -33.6280 -1008.3979 -998.8816 -208.4494 6.3270 0.0837 -0.0816 0 -877.9623417 5.694E-9 4.702E-4 8.2275739,-6.8980784,-1.3294955,0.001998,-0.001588,1.2351088 C01 [X(C12H12F1N3O2)] 2.7715368 0.0002784 -0.0002604 @ 0.001238969 0.000000124 -0.000000159 0.000561757 0.001534507 -0.000047221 0.000562078 -0.001535171 0.000039589 0.000283418 0.000865161 0.000058300 0.000284263 -0.000865209 -0.000063774 0.000178438 0.000000531 -0.000005796 -0.000501141 0.000218838 -0.000140885 -0.000500914 -0.000219169 0.000139304 -0.000068168 0.000107562 0.000088325 -0.000068334 -0.000107662 -0.000088261 -0.000350659 -0.001839603 0.000126781 -0.000353110 0.001840162 -0.000105535 0.000055394 -0.000000107 -0.000001116 -0.000084031 -0.000162351 0.000029467 -0.000083431 0.000162390 -0.000029689 0.000247716 0.000084436 -0.000010782 0.000247672 -0.000084558 0.000011017 -0.001811647 -0.000000270 0.000000245 0.000029244 0.000015276 0.000049296 0.000065102 -0.000115630 0.000045436 0.000029046 -0.000015250 -0.000049093 0.000065562 0.000115778 -0.000045432 0.000083790 -0.000020653 -0.000054141 0.000015578 -0.000026752 -0.000047005 0.000083784 0.000020686 0.000054142 0.000015486 0.000026846 0.000047028 -0.000076293 0.000061011 -0.000024191 -0.000076158 -0.000060879 0.000024110 -0.000036712 -0.000030178 -0.000009554 -0.000036701 0.000030136 0.000009594 237.14570319999984 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000189996 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.14570319999984 0 1 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14821.inp" -scrdir="/scratch/" chk=000189996-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 000189996 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001843 0.000469 0.100807 0.031558 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.801692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.6158669113 204 480 204 65 65 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 30 30 30 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 0 237.14570319999984 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574170 0.000000 6.574183 4.781857 0.000000 7.817446 2.365287 3.518026 0.000000 7.817444 3.518022 2.365287 1.429803 0.000000 5.648600 2.437731 2.437732 2.252545 2.252543 0.000000 9.101359 3.023219 4.801816 1.474086 2.484781 3.649816 0.000000 9.101394 4.801823 3.023235 2.484783 1.474085 3.649827 2.993101 0.000000 10.269365 4.434930 5.181756 2.457841 2.870706 4.656450 1.543918 2.546741 0.000000 10.269359 5.181751 4.434933 2.870711 2.457843 4.656449 2.546742 1.543919 1.550566 0.000000 6.576559 1.260086 3.587471 1.397721 2.304747 1.437752 2.551596 3.651187 3.797892 4.241836 0.000000 6.576566 3.587469 1.260085 2.304745 1.397721 1.437753 3.651184 2.551594 4.241831 3.797893 2.360296 0.000000 4.208598 3.063535 3.063541 3.646849 3.646847 1.440002 4.998192 4.998214 6.081082 6.081079 2.550650 2.550654 0.000000 3.708394 2.914954 4.444290 4.320128 4.704436 2.477370 5.531729 6.078578 6.757203 7.033589 2.989267 3.812675 1.420644 0.000000 3.708394 4.444281 2.914960 4.704435 4.320121 2.477373 6.078546 5.531745 7.033581 6.757186 3.812676 2.989277 1.420645 2.460709 0.000000 2.423890 4.228941 5.398619 5.721518 6.017040 3.766582 6.930499 7.374895 8.164297 8.394462 4.393129 4.990302 2.451081 1.409797 2.835745 0.000000 2.423890 5.398608 4.228951 6.017040 5.721512 3.766584 7.374859 6.930522 8.394457 8.164281 4.990300 4.393139 2.451081 2.835744 1.409797 2.460242 0.000000 1.412981 5.283000 5.283011 6.411688 6.411686 4.235619 7.711114 7.711146 8.861058 8.861052 5.192709 5.192715 2.795617 2.421263 2.421262 1.403422 1.403421 0.000000 9.211637 2.748541 5.594225 2.080184 3.373601 4.067674 1.101806 3.951593 2.213055 3.518701 2.731622 4.379508 5.281995 5.538293 6.512146 6.914087 7.716613 7.860172 0.000000 9.245689 3.351231 5.055562 2.124555 2.869579 3.955327 1.110203 3.462642 2.192215 2.860451 2.959620 3.954111 5.233366 5.808813 6.220968 7.158801 7.498531 7.875792 1.793477 0.000000 9.211647 5.594223 2.748544 3.373603 2.080184 4.067675 3.951592 1.101806 3.518702 2.213057 4.379511 2.731620 5.281999 6.512159 5.538289 7.716627 6.914087 7.860180 4.965272 4.229488 0.000000 9.245806 5.055591 3.351276 2.869581 2.124552 3.955365 3.462644 1.110203 2.860450 2.192214 3.954114 2.959618 5.233440 6.221059 5.808890 7.498636 7.158896 7.875900 4.229492 4.181259 1.793477 0.000000 10.389936 4.610223 5.424573 2.768342 3.249108 4.877993 2.177397 2.812005 1.106813 2.188403 4.020429 4.513061 6.260061 6.847025 7.263755 8.244916 8.593360 8.995251 2.490636 3.097644 3.856002 2.677236 0.000000 11.206086 5.141743 6.198904 3.406926 3.883790 5.630673 2.169500 3.508340 1.104473 2.194827 4.671167 5.263656 7.040946 7.657445 8.013981 9.063593 9.367075 9.803558 2.587366 2.474486 4.371660 3.861038 1.784951 0.000000 10.389862 5.424553 4.610207 3.249117 2.768349 4.877975 2.812007 2.177398 2.188403 1.106812 4.513070 4.020434 6.260020 7.263719 6.846962 8.593310 8.244843 8.995185 3.856002 2.677238 2.490638 3.097644 3.101540 2.518207 0.000000 11.206107 6.198905 5.141754 3.883792 3.406927 5.630679 3.508341 2.169501 2.194828 1.104473 5.263660 4.671167 7.040958 8.014008 7.657445 9.367103 9.063599 9.803576 4.371660 3.861040 2.587371 2.474483 2.518208 2.544828 1.784951 0.000000 4.591221 2.190288 4.976175 4.021464 4.723946 2.703842 5.066866 6.080274 6.353398 6.863551 2.654963 4.120785 2.181835 1.091058 3.449139 2.171199 3.926637 3.413254 4.878152 5.409993 6.679127 6.181170 6.387828 7.187600 7.149053 7.848255 0.000000 4.591222 4.976168 2.190289 4.723941 4.021453 2.703845 6.080239 5.066870 6.863533 6.353371 4.120789 2.654977 2.181836 3.449139 1.091059 3.926638 2.171199 3.413254 6.679111 6.181086 4.878138 5.410051 7.149071 7.848220 6.387759 7.187586 4.351093 0.000000 2.650798 4.651202 6.440815 6.428594 6.887735 4.657942 7.540684 8.250536 8.824991 9.197653 5.059282 5.955968 3.449099 2.183943 3.929057 1.093480 3.444071 2.170592 7.379900 7.786560 8.669495 8.332145 8.857907 9.679744 9.422897 10.176444 2.517343 5.019951 0.000000 2.650800 6.440804 4.651211 6.887733 6.428587 4.657945 8.250496 7.540703 9.197642 8.824969 5.955968 5.059294 3.449100 3.929058 2.183943 3.444072 1.093481 2.170592 8.669478 8.332034 7.379896 7.786653 9.422943 10.176408 8.857824 9.679743 5.019951 2.517343 4.335319 0.000000 C12H12FN3O2 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 0 237.14570319999984 AuxInfo=1/0/N:9,10,16,17,14,15,7,8,18,13,11,12,1,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30FO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2038839 0.2114459 0.1822916 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= 8778 NPrTT= 45564 LenC2= 7753 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -877.565801133506 -876.925241478009 0.640559655496 -877.603892325994 -0.678650847985 -877.958716442553 -0.354824116558 -877.958853706743 -0.000137264191 -877.962082930967 -0.003229224224 -877.962317694173 -0.000234763206 -877.962364232678 -0.000046538506 -877.962369271845 -0.000005039166 -877.962303044598 0.000066227247 -877.962302912120 0.000000132478 -877.962303307666 -0.000000395547 -877.962303377418 -0.000000069751 -877.962303442589 -0.000000065171 -877.962303444568 -0.000000001979 -877.962303444665 -0.000000000096 -877.962303444660 0.000000000005 -877.962303445 17 8.739193248265e+02 -4.645180688674e+03 1.596683193492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 3.83D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 1.40D+02 3.50D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 6.73D-01 8.49D-02. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 5.01D-04 2.86D-03. 73 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.43D-07 4.55D-05. 11 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 1.59D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 4.63D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.213 0.000 155.103 0.000 4.944 80.990 369.321 0.001 340.274 -0.002 16.270 133.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761.700S 2017-10-23T22:48:06.000+02:00 -24.26803 -18.75873 -18.75873 -14.08846 -14.08843 -14.07798 -10.04916 -10.04916 -9.98689 -9.96603 -9.96575 -9.96574 -9.93060 -9.93052 -9.91791 -9.91789 -9.91557 -9.91555 -1.09499 -1.03015 -0.97098 -0.94713 -0.88744 -0.81354 -0.79354 -0.76500 -0.69819 -0.69287 -0.68071 -0.63893 -0.60164 -0.59934 -0.56517 -0.55407 -0.53639 -0.50070 -0.47703 -0.47579 -0.46272 -0.46174 -0.43258 -0.42800 -0.42187 -0.41481 -0.40171 -0.39148 -0.38879 -0.38862 -0.38008 -0.37497 -0.36626 -0.35901 -0.34416 -0.33819 -0.32976 -0.32927 -0.32166 -0.30350 -0.29274 -0.27048 -0.25185 -0.23734 -0.23147 -0.20785 -0.20269 -0.05177 -0.04903 -0.04021 0.00328 0.03917 0.05293 0.06193 0.07697 0.07800 0.07957 0.09299 0.09937 0.10610 0.11025 0.12454 0.12613 0.13064 0.14692 0.14708 0.15919 0.16440 0.16660 0.17157 0.17450 0.17490 0.18483 0.19898 0.21604 0.21608 0.22492 0.22947 0.24174 0.25201 0.25850 0.26101 0.26499 0.27286 0.28016 0.29429 0.29957 0.29974 0.30852 0.32408 0.33062 0.34195 0.34514 0.35276 0.35437 0.36683 0.37499 0.38828 0.39068 0.39291 0.39404 0.40163 0.40268 0.41946 0.42529 0.42793 0.44612 0.46244 0.47347 0.48190 0.48919 0.50364 0.51495 0.52775 0.54011 0.54378 0.57374 0.60409 0.61066 0.62010 0.62945 0.64723 0.67894 0.70075 0.70271 0.73134 0.75748 0.77877 0.78633 0.78934 0.81866 0.83536 0.85347 0.87544 0.89138 0.89692 0.90297 0.91923 0.94219 0.94791 0.95141 0.95402 0.96516 0.98280 0.99438 1.00146 1.01404 1.04777 1.05643 1.08806 1.09513 1.13017 1.13477 1.14769 1.16349 1.16846 1.23443 1.24251 1.27003 1.34685 1.37500 1.38565 1.43738 1.48450 1.48769 1.68645 1.69796 1.94174 22.26598 22.37336 22.40215 22.47339 22.50780 22.53399 22.56114 22.59523 22.60993 22.63258 22.68430 22.76125 31.42989 31.50214 31.50251 41.53526 41.54315 52.99646 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 F O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.209002 -0.260615 -0.260613 -0.120249 -0.120246 -0.372570 -0.358186 -0.358183 -0.403709 -0.403710 0.249399 0.249396 0.453007 -0.320138 -0.320143 -0.379472 -0.379469 0.328888 0.259232 0.229723 0.259233 0.229722 0.216910 0.228407 0.216911 0.228407 0.302125 0.302125 0.256410 0.256410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O N N N C C C C C C C C C C C C -0.209002 -0.260615 -0.260613 -0.120249 -0.120246 -0.372570 0.130769 0.130772 0.041609 0.041608 0.249399 0.249396 0.453007 -0.018014 -0.018018 -0.123062 -0.123060 0.328888 0.00000 2.77150348e+00 7.44191771e-07 1.72727400e-05 2.30212721e+02 2.66243805e-04 1.55102766e+02 -3.70752110e-04 4.94406103e+00 8.09904871e+01 -8.7412 -4.9064 -4.8164 0.0004 0.0008 0.0013 14.6117 37.3233 89.7624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4940 37.3122 89.7618 109.1828 113.0540 139.2957 207.0186 246.0256 254.2428 260.2805 284.9474 302.4030 342.0872 363.7669 386.3094 410.6285 411.2525 462.3077 468.7487 516.8818 564.8271 580.1122 627.9997 628.3739 653.2143 700.0985 719.1487 731.7497 761.1175 812.4668 816.5707 825.6916 839.5438 868.0854 889.6708 912.6957 951.4042 963.6871 965.9531 1004.7973 1043.2530 1048.9603 1082.0261 1089.8092 1120.1625 1124.8340 1146.4086 1159.0508 1168.6428 1207.9774 1243.0981 1254.9406 1276.2577 1304.5186 1305.0649 1333.8546 1344.2583 1350.9349 1353.1859 1364.0861 1365.0294 1377.2068 1418.5120 1458.9170 1460.9109 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