Gaussian 09 GINC-KIMIK2075 CBGUSER 000045032 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32329.inp" -scrdir="/scratch/" chk=000045032.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045032 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 19 12 6 8 20 8 12 22 7 8 17 30 31 7 9 10 13 21 14 23 12 15 16 14 24 25 18 26 19 27 18 19 28 29 1.2261 1.3713 1.3672 1.0111 1.3705 1.4037 1.015 1.3759 1.3143 1.4105 1.0113 1.0114 1.3923 1.3953 1.4051 1.3989 1.084 1.4005 1.0853 1.4871 1.3787 1.379 1.3966 1.0872 1.087 1.3949 1.0858 1.3949 1.0847 1.3949 1.3947 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 12 7 17 17 30 2 2 7 4 4 6 2 2 3 6 6 13 7 7 14 12 12 15 1 1 3 9 9 14 10 10 13 11 11 18 11 11 19 5 5 18 15 15 17 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 20 20 12 22 22 8 30 31 31 7 9 9 6 10 10 3 4 4 13 21 21 14 23 23 15 16 16 3 11 11 14 24 24 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 107.7826 125.7624 126.455 126.7318 113.289 119.9172 105.0464 120.0374 120.032 119.9296 104.3842 132.2883 123.3275 110.8315 130.0052 119.1633 120.3622 111.9553 127.6825 116.7347 121.8671 121.3982 118.4958 121.0577 120.4465 118.8231 118.8202 122.3567 127.1945 117.4831 115.3094 121.2592 119.3148 119.426 121.0195 119.4255 119.555 118.8232 122.1833 118.9924 118.8136 123.6776 117.4597 120.0091 119.9886 120.0022 119.9985 119.3179 120.6835 120.0058 119.3337 120.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 20 20 6 6 20 20 12 12 22 22 8 8 22 22 8 8 7 7 30 30 31 31 2 2 9 9 2 2 7 7 4 4 6 6 6 6 21 21 7 7 23 23 15 15 16 16 12 12 16 16 12 12 15 15 9 9 24 24 11 11 26 26 11 11 27 27 5 5 19 19 5 5 18 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 7 7 8 8 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 9 7 9 3 4 3 4 2 4 2 4 1 11 1 11 6 10 2 3 18 19 18 19 4 10 4 10 13 21 13 21 14 23 14 23 14 24 14 24 13 25 13 25 1 3 1 3 18 26 18 26 19 27 19 27 10 25 10 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 -0.0134 179.9864 179.9927 -0.0075 179.943 0.0192 -0.0632 -179.9869 0.0005 179.9111 177.1077 -2.9817 0.0041 178.6496 -176.9302 1.7154 0.0071 -179.999 -0.016 -179.9328 -179.8537 0.2259 -0.2316 179.848 0.0041 -179.9906 -179.9957 0.0096 -179.9974 -0.0055 0.0024 179.9943 179.9977 0.0044 -0.0087 179.998 -0.0152 179.9929 179.9928 0.0009 -0.0038 -179.9881 179.9896 0.0052 25.839 -152.9448 -154.2121 27.0041 179.9487 0.3493 0.0017 -179.5977 -179.9414 2.6739 0.0056 -177.3791 0.0163 -179.9994 -179.9919 -0.0076 -0.0036 -179.8916 179.6088 -0.2793 -0.0111 -179.4719 177.5363 -1.9244 -179.9223 -0.0358 -0.0019 179.8846 179.9298 -0.6167 0.0094 179.4629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7980 LenP2D= 26128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.01278 0.01534 0.01564 0.01771 0.01873 0.01942 0.01985 0.02050 0.02070 0.02074 0.02081 0.02105 0.02117 0.02119 0.02131 0.02138 0.02151 0.02156 0.02157 0.02184 0.02213 0.02255 0.02275 0.02291 0.02462 0.04328 0.05335 0.11655 0.13311 0.15823 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16014 0.16054 0.16088 0.21893 0.22010 0.22541 0.22799 0.23136 0.23458 0.23839 0.24099 0.24656 0.24824 0.25035 0.25339 0.26367 0.31723 0.35139 0.35149 0.35160 0.35224 0.35317 0.35388 0.35466 0.35601 0.39030 0.40946 0.41734 0.42446 0.42788 0.43747 0.44229 0.44574 0.45249 0.45432 0.45720 0.45757 0.45823 0.45947 0.46168 0.46473 0.46540 0.47772 0.49278 0.49675 0.50094 0.56330 0.60570 0.68287 0.88595 RFO step: Lambda=-2.27570315D-09. 1 2 3 0.00204165 0.00000191 0.00000000 0.00000123 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.42243 2.65236 2.62787 1.94044 2.64013 2.64487 1.92883 2.67441 2.54399 2.62428 1.92042 1.92045 2.72441 2.66171 2.67028 2.67012 2.06894 2.66693 2.06767 2.80790 2.68881 2.69004 2.69362 2.07052 2.07043 2.64566 2.06880 2.65120 2.07307 2.69957 2.69881 2.07216 2.07189 1.86001 2.30742 2.11575 2.18588 1.98346 2.11384 1.81222 2.11240 2.10936 2.06143 1.83250 2.31378 2.13691 1.92671 2.26501 2.09147 2.14458 1.99334 2.14527 2.03822 2.13029 2.11468 2.05923 2.10002 2.12394 2.04693 2.17828 2.05797 2.09840 2.13666 2.04813 2.12039 2.08157 2.08123 2.12016 2.08502 2.07801 2.12045 2.05361 2.10913 2.11617 2.12209 2.04489 2.10869 2.10681 2.06769 2.10116 2.09440 2.08762 2.10292 2.09220 2.08806 -0.00017 3.14152 -3.13813 0.00356 -3.14115 0.00010 -0.00271 3.13855 -0.00197 3.13998 3.13320 -0.00803 0.00842 -3.13480 -3.12631 0.01366 -0.00013 3.14119 0.00001 3.14127 3.13987 -0.00269 -0.00121 3.13941 0.00019 -3.14116 -3.14149 0.00035 3.14144 0.00017 -0.00005 -3.14131 -3.14157 0.00008 -0.00028 3.14137 -0.00032 3.14156 3.14095 -0.00035 -0.00008 -3.14158 3.14146 -0.00005 0.03681 -3.10312 -3.10149 0.04176 -3.14139 0.00017 -0.00285 3.13871 3.14062 0.00652 0.00233 -3.13177 0.00039 -3.14129 -3.14149 0.00001 0.00114 -3.14020 -3.14042 0.00142 -0.00011 -3.13975 3.13431 -0.00533 -3.14140 -0.00006 0.00115 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0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00020 -0.00016 0.00003 0.00005 0.00018 0.00020 0.00003 0.00001 0.00036 0.00034 -0.00039 -0.00029 -0.00075 -0.00064 0.00003 0.00000 -0.00005 -0.00003 0.00003 0.00010 0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00210 -0.00221 -0.00229 -0.00240 0.00001 0.00004 0.00018 0.00022 0.00005 -0.00039 -0.00014 -0.00058 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00007 -0.00011 -0.00011 -0.00001 -0.00012 0.00041 0.00030 -0.00001 -0.00001 -0.00007 -0.00008 0.00005 0.00016 0.00012 0.00022 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 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0.00005 0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00039 -0.00032 0.00000 -0.00002 0.00031 0.00029 0.00009 0.00011 0.00056 0.00058 -0.00065 -0.00050 -0.00115 -0.00100 -0.00008 -0.00005 0.00006 0.00004 0.00003 0.00014 0.00001 0.00011 0.00006 0.00004 0.00001 -0.00002 -0.00006 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00297 -0.00313 -0.00324 -0.00340 0.00002 0.00003 0.00027 0.00028 0.00006 -0.00053 -0.00021 -0.00080 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00011 -0.00013 -0.00013 -0.00001 -0.00016 0.00055 0.00040 -0.00001 -0.00001 -0.00011 -0.00011 0.00007 0.00022 0.00017 0.00033 2.42244 2.65235 2.62788 1.94045 2.64013 2.64485 1.92883 2.67440 2.54399 2.62428 1.92042 1.92045 2.72441 2.66171 2.67028 2.67011 2.06894 2.66693 2.06767 2.80792 2.68879 2.69005 2.69362 2.07052 2.07043 2.64567 2.06880 2.65120 2.07306 2.69956 2.69881 2.07216 2.07189 1.86001 2.30743 2.11574 2.18587 1.98344 2.11386 1.81222 2.11239 2.10936 2.06144 1.83250 2.31378 2.13690 1.92671 2.26501 2.09147 2.14458 1.99334 2.14526 2.03822 2.13028 2.11468 2.05923 2.10002 2.12393 2.04692 2.17829 2.05797 2.09839 2.13664 2.04816 2.12039 2.08156 2.08123 2.12016 2.08501 2.07802 2.12045 2.05362 2.10911 2.11618 2.12213 2.04486 2.10869 2.10680 2.06769 2.10117 2.09439 2.08763 2.10291 2.09220 2.08807 -0.00020 3.14156 -3.13852 0.00324 -3.14116 0.00008 -0.00240 3.13884 -0.00188 3.14010 3.13376 -0.00745 0.00777 -3.13530 -3.12746 0.01266 -0.00020 3.14114 0.00008 3.14131 3.13990 -0.00255 -0.00120 3.13953 0.00026 -3.14112 -3.14148 0.00033 3.14138 0.00011 -0.00003 -3.14130 3.14159 0.00007 -0.00027 3.14140 -0.00033 3.14156 3.14095 -0.00036 -0.00007 -3.14157 3.14144 -0.00005 0.03384 -3.10625 -3.10474 0.03836 -3.14137 0.00020 -0.00258 3.13899 3.14068 0.00599 0.00212 -3.13257 0.00039 -3.14130 -3.14149 0.00000 0.00103 -3.14032 -3.14055 0.00129 -0.00011 -3.13992 3.13487 -0.00494 -3.14141 -0.00006 0.00103 -3.14081 3.14096 -0.00242 -0.00148 3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.009984 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.143831e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 19 12 6 8 20 8 12 22 7 8 17 30 31 7 9 10 13 21 14 23 12 15 16 14 24 25 18 26 19 27 18 19 28 29 1.2819 1.4036 1.3906 1.0268 1.3971 1.3996 1.0207 1.4152 1.3462 1.3887 1.0162 1.0163 1.4417 1.4085 1.4131 1.413 1.0948 1.4113 1.0942 1.4859 1.4229 1.4235 1.4254 1.0957 1.0956 1.4 1.0948 1.403 1.097 1.4286 1.4282 1.0965 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 6 8 8 8 12 7 17 17 30 2 2 7 4 4 6 2 2 3 6 6 13 7 7 14 12 12 15 1 1 3 9 9 14 10 10 13 11 11 18 11 11 19 5 5 18 15 15 17 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 20 20 12 22 22 8 30 31 31 7 9 9 6 10 10 3 4 4 13 21 21 14 23 23 15 16 16 3 11 11 14 24 24 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 106.5708 132.2052 121.2236 125.2414 113.6437 121.1139 103.8328 121.0315 120.8575 118.111 104.9943 132.5699 122.4358 110.3923 129.7755 119.8322 122.8755 114.2098 122.9147 116.7814 122.0565 121.1621 117.9853 120.3222 121.6925 117.2807 124.8062 117.9128 120.2294 122.4216 117.349 121.4893 119.265 119.2457 121.476 119.4628 119.0612 121.493 117.6629 120.8441 121.2479 121.587 117.1638 120.819 120.7111 118.4699 120.3878 120.0005 119.6117 120.4884 119.8743 119.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 20 20 6 6 20 20 12 12 22 22 8 8 22 22 8 8 7 7 30 30 31 31 2 2 9 9 2 2 7 7 4 4 6 6 6 6 21 21 7 7 23 23 15 15 16 16 12 12 16 16 12 12 15 15 9 9 24 24 11 11 26 26 11 11 27 27 5 5 19 19 5 5 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 7 7 8 8 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 9 7 9 3 4 3 4 2 4 2 4 1 11 1 11 6 10 2 3 18 19 18 19 4 10 4 10 13 21 13 21 14 23 14 23 14 24 14 24 13 25 13 25 1 3 1 3 18 26 18 26 19 27 19 27 10 25 10 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 -0.0099 179.9957 -179.8014 0.2041 -179.9749 0.006 -0.1554 179.8254 -0.113 179.9078 179.5192 -0.46 0.4822 -179.6107 -179.1243 0.7828 -0.0073 179.977 0.0008 179.9817 179.9013 -0.1543 -0.0691 179.8752 0.0109 -179.9752 -179.9939 0.02 179.991 0.0096 -0.0027 -179.9841 180.0012 0.0044 -0.0158 179.9874 -0.0181 179.9983 179.9634 -0.0202 -0.0046 -179.9993 179.9921 -0.0026 2.1091 -177.7958 -177.7025 2.3926 -179.9884 0.0098 -0.1634 179.8348 179.9442 0.3733 0.1336 -179.4372 0.0224 -179.9828 -179.994 0.0008 0.0651 -179.9204 -179.9331 0.0814 -0.0061 -179.8947 179.583 -0.3056 -179.9887 -0.0032 0.0657 -179.9487 179.9596 -0.1515 -0.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797175 0.000000 2.356841 2.375231 0.000000 4.281088 2.222609 2.409942 0.000000 6.315243 8.524374 6.381549 8.618606 0.000000 4.151211 1.371295 3.512250 2.278993 9.820391 0.000000 4.844697 2.183439 3.481453 1.375865 9.838397 1.392257 0.000000 2.967099 1.367157 1.370540 1.314262 7.751874 2.212397 2.135214 0.000000 5.078976 2.530230 4.843223 3.608834 11.050639 1.395276 2.453524 3.589954 0.000000 6.238838 3.517772 4.832177 2.520535 11.133434 2.412354 1.405146 3.516783 2.844243 0.000000 2.323311 4.372489 2.442649 4.846529 4.167478 5.697121 5.895356 3.760417 6.891005 7.265700 0.000000 1.226142 2.901612 1.403694 3.710588 5.654562 4.246488 4.584960 2.479898 5.409521 5.983273 1.487084 0.000000 6.403690 3.716327 5.864812 4.150566 12.198459 2.379025 2.790843 4.521677 1.398881 2.434715 8.073903 6.614942 0.000000 6.890616 4.093964 5.862533 3.737420 12.237546 2.751788 2.411108 4.495563 2.436209 1.400465 8.235779 6.855387 1.396644 0.000000 2.768116 5.277332 3.656743 6.045259 3.705356 6.635682 6.999722 4.887452 7.714687 8.388488 1.378662 2.467579 8.975231 9.269403 0.000000 3.520713 5.072512 2.812666 4.989725 3.705098 6.289256 6.210235 4.161100 7.584505 7.495163 1.378980 2.467812 8.646169 8.610003 2.416038 0.000000 4.931641 7.117181 5.007322 7.294147 1.410482 8.420084 8.480057 6.375947 9.642096 9.797125 2.756996 4.244080 10.798903 10.869376 2.416024 2.415943 0.000000 4.146200 6.615158 4.795155 7.178778 2.429643 7.964679 8.231056 6.103744 9.082059 9.600812 2.387640 3.746705 10.321333 10.551494 1.394922 2.789767 1.394884 0.000000 4.682255 6.452920 4.187213 6.315624 2.429235 7.678433 7.571074 5.539239 8.971720 8.830989 2.387783 3.746826 10.036488 9.977188 2.789712 1.394907 1.394703 2.415880 0.000000 2.172271 1.011084 2.686205 3.190298 8.315838 2.126815 3.167328 2.129348 2.908742 4.453438 4.161729 2.689576 4.251818 4.866248 4.862194 5.078948 6.908047 6.243143 6.413361 0.000000 5.000820 2.891807 5.264611 4.450038 11.206265 2.172329 3.436500 4.161290 1.084036 3.928273 7.047234 5.566282 2.170732 3.423206 7.718375 7.888794 9.797817 9.108809 9.253628 2.891416 0.000000 3.236129 3.243951 1.014978 2.577986 6.052135 4.211355 3.868340 2.002132 5.591733 5.098307 2.587906 2.102781 6.478316 6.277434 3.885587 2.471236 4.755210 4.806732 3.756852 3.675385 6.123117 0.000000 6.951397 4.356727 5.262100 2.852258 11.366368 3.404619 2.173922 4.063939 3.929525 1.085334 7.697485 6.534046 3.417269 2.163260 8.886160 7.753266 10.081605 10.018243 9.028549 5.339336 5.013561 5.326527 0.000000 7.224501 4.649386 6.881890 5.236800 13.170300 3.370739 3.877972 5.558596 2.151315 3.412608 9.021647 7.546145 1.087208 2.150501 9.860728 9.652858 11.764763 11.226660 11.044511 5.052301 2.496054 7.533780 4.305186 0.000000 7.975767 5.178679 6.877464 4.654018 13.233010 3.838747 3.397824 5.520157 3.413827 2.153758 9.275431 7.915141 2.151716 1.087004 10.329172 9.594483 11.877687 11.597308 10.948052 5.950865 4.313337 7.226117 2.484501 2.466963 0.000000 2.533961 5.185092 4.011070 6.297638 4.570652 6.532414 7.086121 5.062180 7.472470 8.479629 2.162049 2.701365 8.788206 9.228178 1.085839 3.406702 3.393115 2.143162 3.875415 4.606284 7.342360 4.450443 9.081917 9.600085 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682352 0.000000 2.325666 2.448442 0.000000 4.196328 2.298152 2.410025 0.000000 6.468001 8.691541 6.554314 8.830457 0.000000 4.074860 1.403567 3.583616 2.345908 10.023332 0.000000 4.781233 2.257334 3.529774 1.415236 10.074155 1.441698 0.000000 2.851362 1.390611 1.397099 1.346222 7.945960 2.239892 2.173992 0.000000 5.045269 2.574622 4.938727 3.683003 11.261440 1.408515 2.498141 3.632733 0.000000 6.185284 3.599095 4.880103 2.560953 11.382157 2.470236 1.413052 3.564129 2.900337 0.000000 2.427657 4.437243 2.465265 4.869514 4.254716 5.780815 5.965863 3.794530 7.006841 7.337133 0.000000 1.281895 2.959652 1.399604 3.713349 5.738152 4.322466 4.641400 2.483421 5.524077 6.043414 1.485877 0.000000 6.370754 3.772981 5.949467 4.216250 12.425700 2.402891 2.818794 4.566959 1.412964 2.474714 8.183392 6.720884 0.000000 6.846468 4.164404 5.925292 3.785770 12.479147 2.792481 2.420740 4.540046 2.476340 1.411281 8.324018 6.936678 1.425402 0.000000 2.831540 5.333495 3.744418 6.145873 3.724756 6.730474 7.125213 4.963085 7.827004 8.525958 1.422855 2.484034 9.101723 9.404823 0.000000 3.738845 5.292110 2.942781 5.115724 3.727177 6.517004 6.398964 4.333693 7.845353 7.674200 1.423510 2.578544 8.891561 8.817402 2.438695 0.000000 5.110956 7.302927 5.190668 7.502624 1.388707 8.637345 8.718009 6.576624 9.872754 10.043100 2.866010 4.349699 11.040052 11.114832 2.454430 2.457850 0.000000 4.231430 6.701563 4.925678 7.331985 2.449902 8.090572 8.400914 6.227173 9.215215 9.785019 2.462889 3.789592 10.474223 10.724753 1.400021 2.821333 1.428552 0.000000 4.890474 6.670347 4.344942 6.488841 2.448242 7.914791 7.792391 5.736579 9.233097 9.049679 2.463053 3.853613 10.293215 10.212377 2.817953 1.402953 1.428151 2.454685 0.000000 1.990795 1.026838 2.697478 3.249666 8.354458 2.227287 3.274059 2.113911 3.058771 4.583924 4.146217 2.684187 4.407205 5.014975 4.802688 5.222421 6.974618 6.200276 6.534662 0.000000 5.006297 2.941005 5.389380 4.540644 11.415479 2.195343 3.497585 4.219175 1.094837 3.995159 7.195508 5.718031 2.190006 3.471748 7.837510 8.187099 10.034789 9.237497 9.539972 3.061136 0.000000 3.247037 3.313973 1.020695 2.545472 6.312744 4.265662 3.884671 2.034085 5.665087 5.105913 2.647530 2.115918 6.532577 6.301579 4.056310 2.587233 5.015473 5.038190 3.945732 3.691065 6.229703 0.000000 6.885658 4.436959 5.284469 2.874464 11.612573 3.466293 2.180608 4.105726 3.994493 1.094162 7.741258 6.565741 3.473200 2.193490 9.016790 7.886171 10.316182 10.203753 9.215159 5.454591 5.089319 5.303008 0.000000 7.213224 4.712751 6.981129 5.311315 13.402057 3.401712 3.914167 5.613397 2.170388 3.455575 9.149057 7.672208 1.095672 2.181352 9.996733 9.918077 12.013798 11.383500 11.316381 5.224030 2.515191 7.601572 4.365684 0.000000 7.939980 5.258488 6.946173 4.711015 13.490004 3.887810 3.417125 5.576030 3.455893 2.170981 9.369525 8.002197 2.179297 1.095624 10.477144 9.802881 12.135127 11.785704 11.188885 6.108617 4.360883 7.253658 2.525106 2.492891 0.000000 2.447729 5.120179 4.026750 6.327588 4.620631 6.518441 7.127272 5.042821 7.471983 8.540210 2.160880 2.635646 8.813335 9.277593 1.094764 3.421826 3.452842 2.174902 3.912472 4.414285 7.338013 4.569045 9.148281 9.632489 10.368109 0.000000 4.133060 5.117973 2.670672 4.482324 4.585870 6.194990 5.847930 3.956209 7.578522 7.028010 2.205847 2.860560 8.495252 8.258953 3.449911 1.097020 3.431885 3.917655 2.139394 5.263185 8.058399 1.972195 7.117951 9.558056 9.189971 4.348872 0.000000 4.868282 7.465938 5.882457 8.291489 2.692500 8.868129 9.292442 7.128685 9.911898 10.692253 3.452941 4.651413 11.218721 11.565083 2.167409 3.917869 2.188882 1.096540 3.450703 6.858776 9.832735 6.077049 11.165569 12.080834 12.640426 2.509607 5.014164 0.000000 5.863071 7.415536 5.003267 6.930896 2.690369 8.581083 8.296523 6.354761 9.940823 9.471338 3.452770 4.743464 10.916397 10.708806 3.914342 2.168572 2.188679 3.450801 1.096396 7.389216 10.332547 4.414595 9.515847 11.967663 11.636366 5.008818 2.450031 4.361231 0.000000 7.186610 9.247761 6.988741 9.152716 1.016241 10.534286 10.457159 8.384931 11.821667 11.713510 4.856837 6.335358 12.925619 12.876635 4.551217 4.060155 2.101497 3.375394 2.665980 9.001968 12.051708 6.607950 11.853650 13.932856 13.854700 5.514986 4.738733 3.706059 2.474653 0.000000 6.881954 9.262667 7.255993 9.593126 1.016261 10.627630 10.785548 8.628815 11.810696 12.125103 4.855443 6.306645 13.027449 13.168141 4.056422 4.552814 2.099763 2.665506 3.372998 8.831263 11.882118 7.114745 12.414461 13.970609 14.200796 4.784444 5.485620 2.474729 3.703827 1.743208 0.000000 1.7396303 0.1329457 0.1235137 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7918 LenP2D= 25811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.515427720970 -833.459293640177 0.056134080793 -833.768911969243 -0.309618329066 -833.820115525120 -0.051203555877 -833.863630377632 -0.043514852512 -833.869246328662 -0.005615951030 -833.870161036180 -0.000914707518 -833.870206826030 -0.000045789850 -833.870227310260 -0.000020484230 -833.870215032154 0.000012278106 -833.870215081462 -0.000000049308 -833.870215274690 -0.000000193228 -833.870215321126 -0.000000046437 -833.870215337932 -0.000000016806 -833.870215338807 -0.000000000875 -833.870215338817 -0.000000000010 -833.870215338850 -0.000000000033 -833.870215339 17 8.311658314421e+02 -4.473862693834e+03 1.543447497309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38405941e+00 1.72608191e-01 -8.77841681e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.042519838 -0.059910804 0.005640057 0.005818560 -0.033152482 0.004253114 0.010534005 0.002807715 -0.000457918 0.013557360 0.042737386 -0.005241563 -0.016356399 -0.003786745 0.000715721 -0.009981443 -0.022834093 0.002856122 -0.029283581 0.027019842 -0.003911248 0.004689194 -0.019707179 0.004176703 -0.000573791 -0.006564670 0.000840878 -0.002485150 0.008259633 -0.001118812 -0.049449754 0.006410871 0.000905959 0.035297887 0.046380054 -0.007607801 -0.004846329 -0.017219522 0.002129697 -0.002981633 0.015867681 -0.002022352 0.024082601 -0.015345398 -0.006938981 0.024143790 0.022436488 0.004092886 0.042680285 0.010665703 -0.002061013 -0.004327866 -0.019849346 -0.005855407 -0.009767556 0.017952560 0.007683893 0.011265421 -0.006299030 0.000910950 0.000191975 -0.007499419 0.000944301 0.004992455 0.003070740 -0.001931054 0.001190922 0.006308070 -0.000788032 -0.004606426 -0.003608454 0.000405950 -0.005120855 0.002528256 -0.000356935 -0.006213176 -0.003288737 0.000590551 -0.006105249 0.002925617 0.002613238 0.005177624 -0.003133287 -0.001948537 0.003717633 0.005112807 0.001702898 0.003309260 0.002697846 0.000530178 0.003970074 -0.000982104 -0.000753442 0.059910804 0.015981704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.895304666437 -833.895338983642 -0.000034317206 -833.895339087386 -0.000000103744 -833.895339090634 -0.000000003248 -833.895339123340 -0.000000032706 -833.895339123675 -0.000000000336 -833.895339123718 -0.000000000043 -833.895339123722 -0.000000000004 -833.895339123732 -0.000000000010 -833.895339124 9 8.298492452365e+02 -4.433015131746e+03 1.523921590552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746628 -14.054518 -14.038827 -14.032799 -13.981805 -10.018067 -9.999759 -9.975091 -9.936426 -9.930668 -9.924246 -9.920962 -9.920681 -9.918159 -9.917279 -9.902241 -9.896056 -9.894005 -9.892975 -0.966802 -0.933303 -0.865237 -0.861984 -0.800221 -0.783012 -0.756117 -0.698532 -0.693773 -0.666124 -0.660438 -0.610422 -0.579039 -0.564053 -0.562089 -0.551212 -0.524062 -0.503675 -0.494719 -0.488621 -0.475256 -0.458316 -0.433945 -0.414009 -0.413085 -0.401569 -0.390671 -0.386966 -0.381893 -0.377811 -0.374377 -0.373099 -0.354691 -0.347920 -0.316363 -0.313716 -0.307058 -0.305104 -0.284647 -0.270628 -0.251053 -0.242160 -0.224957 -0.218876 -0.199503 -0.193770 -0.182001 -0.080869 -0.051818 -0.031491 -0.007250 0.006538 0.037322 0.039151 0.044540 0.086556 0.091098 0.101400 0.104993 0.110425 0.123717 0.129145 0.138823 0.142669 0.147144 0.151884 0.161167 0.162742 0.171090 0.172859 0.195864 0.203981 0.209511 0.218780 0.224130 0.234050 0.243406 0.244335 0.259472 0.270179 0.272752 0.280362 0.287388 0.289524 0.289978 0.298066 0.316974 0.321202 0.321964 0.336759 0.340309 0.342054 0.345899 0.351108 0.358118 0.365482 0.366464 0.370699 0.374104 0.383022 0.385942 0.390806 0.394998 0.408076 0.410489 0.410902 0.418535 0.421549 0.422591 0.429620 0.440745 0.447760 0.457249 0.462640 0.481016 0.483129 0.486933 0.494896 0.511038 0.513162 0.523334 0.564569 0.565246 0.604163 0.605649 0.613571 0.623965 0.633954 0.637641 0.641787 0.645307 0.650097 0.664705 0.676864 0.692993 0.706473 0.717824 0.745130 0.780946 0.783040 0.802736 0.822844 0.851763 0.872344 0.884580 0.908741 0.922420 0.922776 0.938383 0.950768 0.960087 0.964533 0.987573 0.995475 1.014592 1.031768 1.043014 1.062462 1.084111 1.120515 1.135976 1.139478 1.161041 1.179214 1.208021 1.240001 1.249552 1.276181 1.357075 1.389540 1.405393 1.451977 1.456221 1.473699 1.506187 1.701202 22.263232 22.370520 22.465449 22.486928 22.554320 22.558160 22.571014 22.586300 22.647218 22.661716 22.680561 22.699951 22.767594 22.781322 31.468668 31.471871 31.504800 31.578159 41.554468 29.117656 22.044034 22.043902 22.046811 22.046994 15.957357 15.955838 15.957801 15.953923 15.954837 15.953577 15.954765 15.953560 15.954412 15.954733 15.955539 15.956693 15.955023 15.956670 2.207857 2.056088 1.862997 2.132767 2.092609 1.573090 1.558599 1.683814 1.621167 1.669687 1.767801 1.759379 1.441379 1.564080 1.607591 1.592056 1.671294 1.238189 1.421876 1.536606 1.467762 1.583409 1.612476 1.421255 1.216967 1.415568 1.205557 1.427412 1.417075 1.516791 1.204363 1.887979 1.188363 1.789145 1.417520 1.458141 1.196368 1.408216 1.365837 1.519347 1.497966 1.192923 2.276819 2.021224 1.530296 1.435326 1.517465 1.841721 1.376483 1.554559 1.598888 1.841368 1.320821 2.086457 1.385069 1.201925 1.224244 1.526889 1.855725 1.370017 1.846662 1.780514 1.425348 1.280247 1.404372 1.712436 1.436169 1.496638 1.417046 1.743476 1.159069 1.784415 1.666896 1.728158 1.375691 1.551383 1.342206 1.257487 1.437732 1.281688 1.817564 1.200595 1.370436 1.440173 1.460537 1.379257 1.337563 1.372678 1.691496 1.724687 1.950003 1.362435 1.868364 1.930316 1.962822 1.800591 1.788120 1.644109 1.924908 1.885399 1.827274 1.496249 2.013129 2.175566 1.529443 1.890437 2.415608 1.540764 2.131494 1.975500 2.340465 2.378580 1.558821 2.341524 1.684355 2.519914 2.424388 1.686740 2.842165 1.780050 2.647406 1.994719 1.999067 2.346022 2.740201 2.708114 2.111472 2.875587 2.063533 2.098289 2.461039 2.075589 2.360954 2.328719 2.555650 2.773537 2.646587 2.308097 2.670221 2.724492 2.539229 2.756778 2.569410 2.730375 3.132375 2.889522 2.898517 2.879493 2.940481 2.786889 2.758978 2.890012 2.786696 2.869401 2.998501 2.966249 2.932369 2.859801 2.685477 2.813867 2.687940 2.922144 2.609471 2.726785 2.558367 2.756926 2.720122 2.799987 2.829236 3.585245 3.489615 3.658818 3.187467 3.057751 4.166239 5.176153 57.411490 57.407711 57.402645 57.407942 57.408760 57.406450 57.399723 57.405014 57.393530 57.392372 57.396536 57.398751 57.381698 57.381231 80.071318 80.073491 80.072846 80.068109 105.844364 8.298492452365D+02 PT3263.500S 2017-05-10T21:32:51.000+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 29 30 31 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.246253 -0.454686 -0.396653 -0.049313 -0.697937 0.276348 0.049430 0.108744 -0.376819 -0.349233 0.308535 0.135959 -0.215064 -0.236686 -0.365985 -0.378731 0.531296 -0.427564 -0.450608 0.361732 0.237685 0.348437 0.248064 0.227101 0.229035 0.272541 0.230117 0.232677 0.231137 0.308021 0.308671 0.00000 -10.01807 -9.99976 -9.97509 -9.93643 -9.93067 -9.92425 -9.92096 -9.92068 -9.91816 -9.91728 -9.90224 -9.89606 -9.89400 -9.89298 -0.96680 -0.93330 -0.86524 -0.86198 -0.80022 -0.78301 -0.75612 -0.69853 -0.69377 -0.66612 -0.66044 -0.61042 -0.57904 -0.56405 -0.56209 -0.55121 -0.52406 -0.50368 -0.49472 -0.48862 -0.47526 -0.45832 -0.43394 -0.41401 -0.41309 -0.40157 -0.39067 -0.38697 -0.38189 -0.37781 -0.37438 -0.37310 -0.35469 -0.34792 -0.31636 -0.31372 -0.30706 -0.30510 -0.28465 -0.27063 -0.25105 -0.24216 -0.22496 -0.21888 -0.19950 -0.19377 -0.18200 -0.08087 -0.05182 -0.03149 -0.00725 0.00654 0.03732 0.03915 0.04454 0.08656 0.09110 0.10140 0.10499 0.11042 0.12372 0.12914 0.13882 0.14267 0.14714 0.15188 0.16117 0.16274 0.17109 0.17286 0.19586 0.20398 0.20951 0.21878 0.22413 0.23405 0.24341 0.24434 0.25947 0.27018 0.27275 0.28036 0.28739 0.28952 0.28998 0.29807 0.31697 0.32120 0.32196 0.33676 0.34031 0.34205 0.34590 0.35111 0.35812 0.36548 0.36646 0.37070 0.37410 0.38302 0.38594 0.39081 0.39500 0.40808 0.41049 0.41090 0.41854 0.42155 0.42259 0.42962 0.44074 0.44776 0.45725 0.46264 0.48102 0.48313 0.48693 0.49490 0.51104 0.51316 0.52333 0.56457 0.56525 0.60416 0.60565 0.61357 0.62396 0.63395 0.63764 0.64179 0.64531 0.65010 0.66471 0.67686 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85925 0.96569 0.87158 1.28194 1.05165 1.05306 0.44225 0.25206 0.40784 1.15913 0.83109 0.82974 0.73779 0.98014 1.00240 1.14383 0.13580 0.19102 0.45200 1.15909 0.83116 0.82462 0.72363 0.96370 1.00562 1.17001 0.13171 0.13643 0.46477 1.15977 0.83032 0.88167 0.76700 0.89968 1.09702 0.92256 -0.05033 0.27874 0.31832 1.15903 0.83140 0.81249 0.75667 0.95378 0.98725 1.21383 0.18949 0.22527 0.55407 1.17433 0.81397 0.76130 0.30043 0.83056 0.93166 0.83479 -0.10626 -0.05699 0.21170 1.17434 0.81396 0.76050 0.40371 0.89020 0.88329 0.82228 -0.08686 0.06780 0.22738 1.17430 0.81429 0.77664 0.20027 0.85091 0.85680 0.85712 -0.07541 0.21403 0.18973 1.17434 0.81416 0.74634 0.53391 0.90147 0.93397 0.79378 0.03740 0.17321 0.25540 1.17437 0.81409 0.75112 0.54993 0.90552 0.94486 0.76704 0.02524 0.17265 0.24267 1.17428 0.81394 0.74480 0.47637 0.88628 0.91313 0.83178 -0.06550 -0.28773 0.24015 1.17452 0.81399 0.78901 0.23406 0.91131 0.83128 0.74664 0.06104 0.08496 0.17654 1.17441 0.81418 0.75394 0.52296 0.92037 0.91364 0.76761 0.07838 0.01366 0.25627 1.17441 0.81418 0.75294 0.52245 0.92957 0.90539 0.77035 0.12705 -0.02028 0.25955 1.17441 0.81400 0.75571 0.56115 0.92202 0.95397 0.72664 0.03005 0.17297 0.21553 1.17439 0.81400 0.75157 0.55768 0.92769 0.92350 0.75632 0.09314 0.06599 0.24412 1.17446 0.81409 0.77258 0.30919 0.83447 0.94957 0.76411 -0.06638 -0.23561 0.17623 1.17431 0.81413 0.74315 0.55591 0.92925 0.89861 0.80908 0.15528 0.07333 0.26657 1.17431 0.81413 0.74356 0.54022 0.90952 0.91311 0.81305 0.13547 0.12849 0.26370 0.46441 0.16186 0.51418 0.25082 0.48959 0.17010 0.51366 0.24115 0.51604 0.26290 0.51619 0.26166 0.50949 0.21658 0.51949 0.28308 0.51440 0.26096 0.51451 0.26152 0.49411 0.19188 0.49392 0.19114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317788 -0.462941 -0.410737 -0.104732 -0.683284 0.304516 0.043404 0.141322 -0.363966 -0.347501 0.272504 0.176637 -0.215424 -0.235619 -0.326437 -0.308420 0.507279 -0.419604 -0.435575 0.373730 0.235000 0.340314 0.245192 0.221058 0.222157 0.273934 0.197424 0.224647 0.223966 0.314007 0.314937 0.00000 2.85304626e+00 2.54525342e-01 -7.47426439e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2517 0.6469 -0.0019 7.2805 -58.8693 -103.2639 -118.1351 11.4565 0.1432 1.1842 34.5535 -9.8411 -24.7124 11.4565 0.1432 1.1842 337.0800 -1.5631 3.1038 19.7189 14.3631 -0.7868 -3.0465 -2.7019 1.4365 3.4064 -6696.1340 -826.3407 -130.4148 127.1391 2.9719 29.7269 -17.3200 27.3583 -27.7954 -1532.6446 -1936.2286 -183.4428 31.1287 12.2965 -22.2883 0 -833.8953391 2.053E-9 6.337E-6 25.6896761,-7.3166366,-18.3730395,8.517657,0.1064512,0.8804373 C01 [X(C14H12N4O1)] 2.8530463 0.2545253 -0.0007474 @ -0.000006646 -0.000012766 -0.000001790 -0.000009585 -0.000014024 -0.000010730 0.000014618 -0.000009395 -0.000000092 -0.000001485 -0.000000476 -0.000005788 0.000009334 -0.000002106 -0.000001771 0.000010407 0.000001275 -0.000002147 0.000008447 0.000006115 0.000004917 -0.000003013 0.000014218 0.000008014 -0.000009184 0.000000252 0.000001161 -0.000001770 0.000003986 0.000001775 0.000020381 -0.000003727 0.000000628 -0.000017840 0.000019943 0.000002042 0.000002713 -0.000002021 0.000000349 0.000001312 0.000007605 0.000000457 -0.000015860 -0.000000237 0.000000146 -0.000011482 -0.000002528 -0.000001711 -0.000006367 -0.000005881 -0.000000684 0.000009487 0.000001444 -0.000000404 0.000009817 0.000000141 0.000000668 0.000000510 0.000000519 0.000005585 -0.000000505 0.000001072 0.000000226 0.000003266 0.000003161 -0.000000395 0.000001224 0.000003458 -0.000000602 -0.000001494 0.000002644 0.000000736 -0.000000129 0.000004650 -0.000000230 0.000000286 -0.000002616 0.000000477 -0.000001103 -0.000000347 -0.000000280 -0.000001687 -0.000004433 0.000000296 0.000000411 -0.000001592 -0.000000895 -0.000001703 -0.000003210 -0.000000264 -0.000002362 -0.000005122 0.000000304 240.17599999999987 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000045032 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8129.inp" -scrdir="/scratch/" chk=000045032-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 000045032 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.014200 0.004082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341812e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.3489758659 214 504 214 66 66 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682352 0.000000 2.325665 2.448442 0.000000 4.196329 2.298152 2.410025 0.000000 6.468000 8.691541 6.554314 8.830457 0.000000 4.074861 1.403567 3.583616 2.345908 10.023333 0.000000 4.781233 2.257334 3.529775 1.415236 10.074156 1.441698 0.000000 2.851362 1.390611 1.397099 1.346222 7.945960 2.239892 2.173992 0.000000 5.045270 2.574622 4.938727 3.683003 11.261440 1.408515 2.498141 3.632734 0.000000 6.185285 3.599095 4.880103 2.560953 11.382158 2.470236 1.413052 3.564129 2.900337 0.000000 2.427656 4.437243 2.465265 4.869514 4.254716 5.780816 5.965863 3.794530 7.006841 7.337134 0.000000 1.281895 2.959653 1.399604 3.713350 5.738151 4.322467 4.641401 2.483422 5.524077 6.043415 1.485877 0.000000 6.370755 3.772981 5.949467 4.216250 12.425700 2.402891 2.818794 4.566960 1.412964 2.474714 8.183393 6.720885 0.000000 6.846468 4.164403 5.925292 3.785770 12.479146 2.792481 2.420739 4.540046 2.476340 1.411280 8.324018 6.936678 1.425402 0.000000 2.831540 5.333496 3.744418 6.145873 3.724756 6.730475 7.125213 4.963085 7.827005 8.525958 1.422856 2.484034 9.101724 9.404823 0.000000 3.738844 5.292110 2.942781 5.115724 3.727177 6.517004 6.398964 4.333693 7.845353 7.674200 1.423509 2.578543 8.891561 8.817401 2.438695 0.000000 5.110956 7.302927 5.190667 7.502624 1.388707 8.637345 8.718009 6.576623 9.872754 10.043100 2.866010 4.349698 11.040052 11.114831 2.454430 2.457850 0.000000 4.231430 6.701563 4.925678 7.331986 2.449901 8.090573 8.400915 6.227173 9.215215 9.785019 2.462889 3.789592 10.474223 10.724753 1.400021 2.821333 1.428552 0.000000 4.890474 6.670347 4.344942 6.488841 2.448242 7.914791 7.792391 5.736578 9.233097 9.049680 2.463053 3.853612 10.293215 10.212377 2.817953 1.402953 1.428151 2.454685 0.000000 1.990795 1.026839 2.697478 3.249667 8.354458 2.227287 3.274059 2.113911 3.058771 4.583924 4.146217 2.684187 4.407205 5.014975 4.802688 5.222421 6.974618 6.200277 6.534662 0.000000 5.006297 2.941004 5.389379 4.540644 11.415478 2.195342 3.497585 4.219175 1.094837 3.995158 7.195507 5.718031 2.190006 3.471747 7.837510 8.187098 10.034788 9.237497 9.539971 3.061135 0.000000 3.247036 3.313973 1.020695 2.545473 6.312743 4.265663 3.884671 2.034085 5.665087 5.105914 2.647530 2.115918 6.532577 6.301579 4.056310 2.587232 5.015472 5.038189 3.945732 3.691065 6.229703 0.000000 6.885658 4.436959 5.284469 2.874464 11.612573 3.466293 2.180608 4.105726 3.994492 1.094162 7.741258 6.565741 3.473199 2.193489 9.016790 7.886171 10.316182 10.203753 9.215159 5.454591 5.089318 5.303009 0.000000 7.213225 4.712751 6.981129 5.311315 13.402057 3.401712 3.914167 5.613397 2.170388 3.455574 9.149057 7.672209 1.095672 2.181352 9.996733 9.918077 12.013798 11.383500 11.316382 5.224030 2.515191 7.601573 4.365684 0.000000 7.939980 5.258488 6.946173 4.711014 13.490003 3.887810 3.417124 5.576030 3.455893 2.170981 9.369524 8.002197 2.179297 1.095624 10.477144 9.802880 12.135126 11.785704 11.188885 6.108617 4.360883 7.253658 2.525106 2.492891 0.000000 2.447729 5.120179 4.026750 6.327588 4.620632 6.518441 7.127272 5.042821 7.471983 8.540211 2.160880 2.635646 8.813335 9.277592 1.094764 3.421826 3.452843 2.174903 3.912472 4.414285 7.338013 4.569045 9.148281 9.632489 10.368109 0.000000 4.133060 5.117973 2.670673 4.482325 4.585870 6.194990 5.847931 3.956209 7.578522 7.028011 2.205847 2.860559 8.495252 8.258953 3.449911 1.097019 3.431885 3.917654 2.139393 5.263186 8.058398 1.972195 7.117951 9.558056 9.189971 4.348872 0.000000 4.868282 7.465939 5.882457 8.291489 2.692499 8.868130 9.292443 7.128685 9.911899 10.692254 3.452941 4.651413 11.218721 11.565083 2.167409 3.917869 2.188882 1.096541 3.450702 6.858776 9.832735 6.077049 11.165569 12.080834 12.640426 2.509608 5.014164 0.000000 5.863071 7.415536 5.003267 6.930896 2.690368 8.581083 8.296524 6.354761 9.940823 9.471338 3.452769 4.743463 10.916397 10.708805 3.914342 2.168572 2.188678 3.450801 1.096396 7.389216 10.332546 4.414594 9.515847 11.967663 11.636366 5.008818 2.450031 4.361231 0.000000 7.186610 9.247761 6.988742 9.152717 1.016242 10.534287 10.457160 8.384931 11.821667 11.713511 4.856837 6.335357 12.925619 12.876635 4.551217 4.060155 2.101497 3.375394 2.665980 9.001968 12.051707 6.607950 11.853650 13.932857 13.854699 5.514987 4.738733 3.706058 2.474653 0.000000 6.881953 9.262667 7.255993 9.593125 1.016260 10.627630 10.785548 8.628815 11.810696 12.125103 4.855443 6.306644 13.027449 13.168140 4.056421 4.552814 2.099763 2.665506 3.372998 8.831263 11.882118 7.114744 12.414461 13.970609 14.200795 4.784444 5.485619 2.474728 3.703826 1.743207 0.000000 C14H12N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:13,14,9,10,15,16,18,19,11,17,6,7,12,8,5,2,4,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:31O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4s6;s2s3s4;s6;s7;;s1s3s11;s9;s10s13;s11;s11;s5;s15s17;s16s17;s2;s9;s3;s10;s13;s14;s15;s16;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7396305 0.1329457 0.1235137 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= 9591 NPrTT= 49890 LenC2= 7918 LenP2D= 25811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.558983622638 -833.656357320581 -0.097373697942 -833.758885960848 -0.102528640268 -833.134541980977 0.624343979872 -833.843949352874 -0.709407371898 -833.890672877288 -0.046723524414 -833.894835753598 -0.004162876310 -833.895325601166 -0.000489847568 -833.895374823451 -0.000049222285 -833.895379236162 -0.000004412711 -833.895347170098 0.000032066064 -833.895347088809 0.000000081289 -833.895347359717 -0.000000270908 -833.895347413434 -0.000000053717 -833.895347428350 -0.000000014917 -833.895347429109 -0.000000000759 -833.895347429192 -0.000000000083 -833.895347429205 -0.000000000013 -833.895347429 18 8.298492285941e+02 -4.433015147803e+03 1.523921595914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604983. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 1.18D+03 2.44D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.96D+02 2.53D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 8.18D-01 1.68D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 4.57D-04 3.38D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 8.08D-08 2.97D-05. 17 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 7.32D-12 4.00D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 1.72D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.771 2.335 175.342 0.284 -0.166 71.101 704.623 7.092 417.415 0.664 0.112 104.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.400S 2017-05-10T21:40:20.000+02:00 -18.74663 -14.05452 -14.03883 -14.03280 -13.98181 -10.01807 -9.99976 -9.97509 -9.93643 -9.93067 -9.92425 -9.92096 -9.92068 -9.91816 -9.91728 -9.90224 -9.89605 -9.89401 -9.89298 -0.96680 -0.93330 -0.86524 -0.86198 -0.80022 -0.78301 -0.75612 -0.69853 -0.69377 -0.66612 -0.66044 -0.61042 -0.57904 -0.56405 -0.56209 -0.55121 -0.52406 -0.50368 -0.49472 -0.48862 -0.47526 -0.45832 -0.43394 -0.41401 -0.41309 -0.40157 -0.39067 -0.38697 -0.38189 -0.37781 -0.37438 -0.37310 -0.35469 -0.34792 -0.31636 -0.31372 -0.30706 -0.30510 -0.28465 -0.27063 -0.25105 -0.24216 -0.22496 -0.21888 -0.19950 -0.19377 -0.18200 -0.08087 -0.05182 -0.03149 -0.00725 0.00654 0.03732 0.03915 0.04454 0.08656 0.09109 0.10140 0.10499 0.11043 0.12372 0.12915 0.13882 0.14267 0.14714 0.15188 0.16117 0.16274 0.17109 0.17286 0.19586 0.20398 0.20951 0.21878 0.22412 0.23405 0.24341 0.24433 0.25947 0.27016 0.27275 0.28036 0.28739 0.28953 0.28999 0.29806 0.31698 0.32121 0.32196 0.33675 0.34030 0.34204 0.34590 0.35111 0.35812 0.36547 0.36648 0.37072 0.37411 0.38302 0.38593 0.39080 0.39499 0.40808 0.41049 0.41089 0.41853 0.42154 0.42258 0.42962 0.44075 0.44776 0.45725 0.46264 0.48101 0.48313 0.48693 0.49489 0.51104 0.51315 0.52334 0.56457 0.56524 0.60415 0.60565 0.61356 0.62396 0.63395 0.63766 0.64180 0.64532 0.65010 0.66470 0.67687 0.69299 0.70647 0.71783 0.74513 0.78094 0.78304 0.80274 0.82285 0.85177 0.87234 0.88458 0.90874 0.92242 0.92277 0.93839 0.95076 0.96008 0.96454 0.98758 0.99548 1.01460 1.03178 1.04301 1.06247 1.08411 1.12051 1.13598 1.13947 1.16105 1.17921 1.20802 1.24002 1.24954 1.27618 1.35708 1.38953 1.40540 1.45198 1.45621 1.47370 1.50619 1.70121 22.26323 22.37052 22.46545 22.48693 22.55432 22.55816 22.57101 22.58630 22.64722 22.66172 22.68056 22.69995 22.76759 22.78132 31.46867 31.47187 31.50480 31.57816 41.55446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317788 -0.462909 -0.410714 -0.104729 -0.683269 0.304491 0.043382 0.141284 -0.363949 -0.347511 0.272505 0.176657 -0.215432 -0.235601 -0.326549 -0.308342 0.507272 -0.419604 -0.435607 0.373737 0.235004 0.340307 0.245196 0.221066 0.222152 0.273971 0.197411 0.224640 0.223992 0.314005 0.314934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C C C C C C C -0.317788 -0.089172 -0.070406 -0.104729 -0.054330 0.304491 0.043382 0.141284 -0.128945 -0.102316 0.272505 0.176657 0.005634 -0.013449 -0.052579 -0.110932 0.507272 -0.194964 -0.211616 0.00000 -2.85588760e+00 -2.19834861e-01 -1.86107996e-03 4.10771277e+02 2.33540741e+00 1.75342076e+02 2.84054858e-01 -1.65639342e-01 7.11006742e+01 -3.0698 -0.0011 -0.0010 -0.0009 4.3643 5.3330 7.1382 30.7580 65.9167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5289 30.7551 65.9086 83.5608 116.3670 164.5931 171.5967 235.7954 256.7504 287.1314 318.1169 351.0001 374.3263 404.5944 415.5092 429.2198 436.2841 436.9029 483.7144 505.0357 536.9088 579.2840 610.2496 614.8383 634.2128 635.2109 672.7599 701.5197 713.7085 751.3249 754.8407 764.4097 800.5999 808.1348 817.1590 822.2240 844.6356 855.3049 855.8126 895.0807 932.5035 935.8262 971.6603 983.6976 989.5537 997.5093 1011.0457 1021.2918 1084.5692 1111.0046 1137.5104 1158.9165 1182.3345 1201.3154 1218.6763 1252.3756 1269.2999 1308.9670 1314.9262 1333.3681 1377.9785 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