Gaussian 09 GINC-KIMIK2121 CBGUSER 000131875 EM64L-G09RevD.01 15-Jul-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 218.15059999999988 0 1 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24432.inp" -scrdir="/scratch/" chk=000131875.chk nprocshared=8 mem=21GB #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 000131875 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 14 15 15 16 11 7 11 20 8 15 23 9 17 25 14 17 17 29 30 10 18 19 11 13 12 14 12 21 22 16 24 26 16 27 28 1.2283 1.4592 1.3784 1.0137 1.3398 1.3705 1.0115 1.3322 1.3671 1.0127 1.3725 1.3146 1.3512 1.0154 1.0149 1.5002 1.0948 1.0956 1.4855 1.3431 1.4725 1.3241 1.3425 1.0873 1.0887 1.4167 1.0804 1.0803 1.3774 1.081 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 15 9 9 17 14 17 17 29 2 2 2 10 10 18 3 3 11 4 4 12 7 7 12 1 1 2 9 9 10 8 8 16 5 5 9 3 3 16 13 13 15 4 4 5 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 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 11 20 20 15 23 23 17 25 25 17 29 30 30 10 18 19 18 19 19 11 13 13 12 14 14 12 21 21 2 8 8 10 22 22 16 24 24 9 26 26 16 27 27 15 28 28 5 6 6 121.9216 116.6883 121.3863 107.5594 127.0181 125.4225 104.7268 128.9417 126.3315 104.7491 122.6876 121.517 115.7954 111.5205 107.0212 108.9166 109.369 111.8917 107.9407 121.7724 111.7474 126.4802 116.7708 109.7486 133.4806 123.2459 116.5652 120.1828 125.3871 119.2406 115.3625 125.244 116.3953 118.3601 105.475 129.212 125.3129 108.9716 120.8476 130.1807 107.8336 120.6471 131.5193 107.3846 126.9971 125.6183 111.8039 118.3417 129.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 20 20 20 7 7 20 20 15 15 23 23 8 8 23 23 17 17 25 25 9 9 25 25 17 17 14 14 29 29 30 30 2 2 18 18 19 19 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 7 7 21 21 8 8 24 24 3 3 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 7 7 7 7 7 7 11 11 11 11 8 8 8 8 15 15 15 15 9 9 9 9 17 17 17 17 14 14 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16 10 18 19 10 18 19 1 8 1 8 11 13 11 13 16 27 16 27 12 14 12 14 5 6 5 6 9 26 4 6 4 5 4 5 12 21 12 21 12 21 1 2 1 2 16 24 16 24 10 22 10 22 5 26 5 26 9 22 9 22 15 28 15 28 13 28 13 28 -90.0047 150.4209 33.9689 89.2921 -30.2823 -146.7343 0.0103 -178.8364 -179.2538 1.8996 -179.9928 0.0002 0.0181 -179.9889 0.0015 -179.993 179.9908 -0.0037 179.9746 -0.0088 -0.0121 -179.9954 -0.0155 -179.9729 179.9716 0.0142 -0.0368 179.9846 0.0321 179.9832 -0.028 -179.9765 179.9763 0.0278 120.3902 -60.5029 -121.435 57.6719 -1.8873 177.2197 1.0753 179.9978 -178.9166 0.0058 -0.0017 -179.9679 179.9909 0.0247 -178.8568 0.8515 1.1216 -179.17 0.0288 -179.9953 -179.9507 0.0252 179.1949 -0.5082 0.1189 -179.5842 0.0025 -179.9927 179.9705 -0.0247 -0.0025 179.9928 179.9912 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 8256 NPrTT= 42591 LenC2= 6915 LenP2D= 22596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.54D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00264 0.00923 0.00957 0.01333 0.01653 0.01884 0.01958 0.02053 0.02067 0.02094 0.02206 0.02246 0.02300 0.02314 0.02337 0.02363 0.02417 0.02445 0.02647 0.02794 0.02867 0.04296 0.04855 0.05056 0.05348 0.06571 0.10116 0.11826 0.13369 0.15840 0.15952 0.15964 0.15996 0.16000 0.16001 0.16009 0.16013 0.16060 0.16483 0.21529 0.21860 0.22048 0.22073 0.22266 0.22447 0.23295 0.24164 0.24745 0.25006 0.25453 0.26303 0.28920 0.32598 0.34113 0.34259 0.34488 0.35008 0.35111 0.35388 0.35872 0.35909 0.35971 0.35997 0.37216 0.40945 0.44578 0.45089 0.45169 0.45293 0.45459 0.45596 0.45937 0.46751 0.49164 0.50042 0.53894 0.54822 0.55339 0.56030 0.56871 0.59848 0.61379 0.89919 RFO step: Lambda=-1.68240108D-07. 1 2 3 0.00146632 0.00000189 0.00000000 0.00000161 0.00000023 0.00000023 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 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 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 2.42511 2.80519 2.61282 1.92906 2.63679 2.61460 1.93135 2.69742 2.62082 1.92487 2.64738 2.56307 2.61269 1.91585 1.91876 2.86851 2.08950 2.08523 2.79191 2.66768 2.74053 2.65401 2.58781 2.07683 2.08080 2.70771 2.05997 2.05546 2.66185 2.05576 2.05727 2.11673 2.07724 2.07897 1.92318 2.11018 2.24982 1.88361 2.17400 2.22521 1.83379 2.14776 2.04277 2.09264 1.98110 1.87804 1.85324 1.93721 1.91932 1.89099 2.04727 1.87107 2.36484 2.12103 1.81090 2.35122 2.13131 2.05183 2.09937 2.13885 2.10302 2.04123 2.21292 2.03391 2.03622 1.87548 2.21110 2.19661 1.95182 2.10091 2.23039 1.87950 2.12886 2.27482 1.87555 2.21280 2.19484 1.94465 2.16838 2.17015 -1.56340 2.56913 0.54727 1.42350 -0.72715 -2.74901 -0.07231 3.08372 -3.05907 0.09697 -3.14052 0.00044 -0.00199 3.13896 -0.00083 3.14087 -3.13904 0.00266 3.13663 0.00367 -0.03250 3.11772 -0.00494 3.13622 -3.11795 0.02321 -0.00152 -3.13272 0.00396 -3.13720 0.01175 -3.13033 -3.13588 0.00523 1.65879 -1.44317 -2.50654 0.67469 -0.41430 2.76693 -0.00600 3.12146 3.13646 -0.01927 0.00012 -3.14042 3.14091 0.00036 3.07396 -0.04908 -0.07942 3.08073 -0.00135 3.12890 -3.13259 -0.00235 -3.12433 -0.00131 -0.02343 3.09959 -0.00062 3.14061 3.13993 -0.00202 0.00088 -3.14035 -3.14083 0.00112 -0.00006 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00005 0.00010 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00013 0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00008 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00009 -0.00001 0.00004 -0.00020 0.00003 0.00003 -0.00028 -0.00001 -0.00026 0.00012 -0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00005 -0.00014 0.00000 -0.00017 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00036 0.00039 -0.00001 -0.00008 0.00009 -0.00005 0.00011 -0.00010 -0.00002 -0.00003 0.00000 0.00005 -0.00004 0.00006 -0.00004 -0.00015 0.00004 0.00011 -0.00018 -0.00003 0.00021 0.00000 0.00000 0.00000 0.00005 -0.00015 0.00011 -0.00003 0.00006 -0.00003 -0.00001 -0.00011 0.00012 0.00008 0.00011 -0.00018 0.00003 0.00013 -0.00016 -0.00002 0.00006 -0.00004 0.00000 0.00019 -0.00019 -0.00017 -0.00011 -0.00008 0.00036 0.00043 0.00045 0.00035 -0.00009 -0.00017 -0.00062 -0.00002 -0.00018 -0.00002 -0.00018 0.00024 0.00019 0.00024 0.00019 0.00018 0.00007 0.00041 0.00030 0.00001 -0.00014 -0.00023 -0.00037 0.00014 -0.00005 -0.00008 0.00006 0.00125 0.00109 0.00001 -0.00015 0.00025 0.00019 0.00020 0.00014 0.00016 0.00010 -0.00069 -0.00026 -0.00048 -0.00004 0.00005 -0.00005 -0.00015 -0.00025 0.00130 0.00108 0.00144 0.00122 -0.00013 0.00007 -0.00025 -0.00005 -0.00002 0.00020 0.00004 0.00026 0.00010 -0.00004 0.00019 0.00006 -0.00021 -0.00007 -0.00015 -0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00011 -0.00006 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00010 -0.00011 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00010 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00005 -0.00002 0.00007 0.00003 0.00000 -0.00002 0.00000 0.00006 0.00006 -0.00013 0.00001 0.00008 -0.00013 0.00007 -0.00007 0.00004 0.00005 0.00008 -0.00013 -0.00015 0.00003 0.00013 -0.00003 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00007 -0.00012 0.00005 -0.00001 0.00007 -0.00005 0.00001 0.00003 -0.00004 0.00002 0.00008 -0.00010 -0.00004 0.00009 -0.00006 -0.00006 0.00005 0.00001 -0.00024 -0.00040 -0.00042 0.00007 -0.00009 -0.00011 -0.00009 -0.00010 -0.00039 -0.00040 -0.00002 -0.00006 0.00009 0.00005 -0.00011 0.00004 -0.00024 -0.00009 -0.00004 -0.00034 0.00038 0.00008 0.00033 -0.00003 -0.00012 -0.00047 -0.00007 -0.00010 -0.00016 0.00019 0.00226 0.00187 0.00006 -0.00034 -0.00057 -0.00032 -0.00040 -0.00015 -0.00035 -0.00010 -0.00015 -0.00013 -0.00009 -0.00008 0.00021 -0.00021 0.00016 -0.00026 0.00042 0.00100 0.00083 0.00141 0.00026 0.00029 -0.00010 -0.00006 0.00062 0.00003 0.00036 -0.00022 -0.00028 -0.00013 0.00013 0.00028 0.00024 0.00010 0.00007 -0.00007 -0.00001 -0.00001 -0.00014 -0.00001 0.00002 -0.00015 0.00004 -0.00001 -0.00025 0.00000 -0.00024 0.00023 -0.00013 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00005 -0.00025 0.00002 -0.00024 -0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00013 -0.00008 -0.00037 0.00046 0.00002 -0.00007 0.00007 -0.00005 0.00017 -0.00004 -0.00015 -0.00002 0.00008 -0.00008 0.00004 -0.00001 0.00000 -0.00010 0.00011 -0.00001 -0.00033 0.00000 0.00033 -0.00003 0.00001 0.00001 0.00003 -0.00009 0.00006 0.00004 -0.00006 0.00001 -0.00002 -0.00004 0.00006 0.00009 0.00014 -0.00022 0.00006 0.00021 -0.00027 -0.00006 0.00015 -0.00009 -0.00006 0.00024 -0.00018 -0.00041 -0.00051 -0.00050 0.00043 0.00034 0.00034 0.00027 -0.00019 -0.00056 -0.00102 -0.00004 -0.00024 0.00007 -0.00012 0.00013 0.00023 0.00000 0.00011 0.00013 -0.00027 0.00079 0.00039 0.00033 -0.00016 -0.00035 -0.00084 0.00006 -0.00015 -0.00024 0.00025 0.00351 0.00295 0.00006 -0.00049 -0.00032 -0.00013 -0.00020 -0.00001 -0.00019 0.00000 -0.00084 -0.00039 -0.00057 -0.00012 0.00025 -0.00026 0.00000 -0.00051 0.00172 0.00208 0.00227 0.00263 0.00013 0.00037 -0.00035 -0.00011 0.00060 0.00024 0.00040 0.00004 -0.00018 -0.00018 0.00033 0.00033 0.00003 0.00003 -0.00008 -0.00008 2.42510 2.80518 2.61268 1.92904 2.63681 2.61446 1.93139 2.69741 2.62057 1.92487 2.64714 2.56330 2.61256 1.91587 1.91877 2.86847 2.08951 2.08523 2.79197 2.66743 2.74054 2.65377 2.58779 2.07681 2.08078 2.70776 2.05998 2.05547 2.66187 2.05576 2.05726 2.11674 2.07722 2.07910 1.92309 2.10981 2.25028 1.88363 2.17392 2.22528 1.83374 2.14792 2.04273 2.09250 1.98108 1.87812 1.85316 1.93724 1.91931 1.89099 2.04717 1.87118 2.36483 2.12070 1.81090 2.35155 2.13128 2.05184 2.09938 2.13888 2.10292 2.04130 2.21296 2.03385 2.03623 1.87545 2.21106 2.19667 1.95191 2.10105 2.23017 1.87956 2.12906 2.27456 1.87549 2.21295 2.19474 1.94459 2.16862 2.16997 -1.56381 2.56862 0.54677 1.42393 -0.72682 -2.74867 -0.07204 3.08354 -3.05963 0.09595 -3.14056 0.00020 -0.00192 3.13884 -0.00070 3.14110 -3.13904 0.00277 3.13677 0.00340 -0.03171 3.11810 -0.00461 3.13606 -3.11829 0.02237 -0.00146 -3.13287 0.00372 -3.13695 0.01526 -3.12738 -3.13582 0.00473 1.65847 -1.44330 -2.50674 0.67468 -0.41449 2.76693 -0.00684 3.12107 3.13589 -0.01939 0.00037 -3.14068 3.14091 -0.00014 3.07568 -0.04700 -0.07715 3.08336 -0.00121 3.12926 -3.13294 -0.00246 -3.12373 -0.00108 -0.02303 3.09962 -0.00080 3.14044 3.14026 -0.00169 0.00092 -3.14032 -3.14091 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000025 0.006396 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.673978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 14 15 15 16 11 7 11 20 8 15 23 9 17 25 14 17 17 29 30 10 18 19 11 13 12 14 12 21 22 16 24 26 16 27 28 1.2833 1.4844 1.3826 1.0208 1.3953 1.3836 1.022 1.4274 1.3869 1.0186 1.4009 1.3563 1.3826 1.0138 1.0154 1.518 1.1057 1.1035 1.4774 1.4117 1.4502 1.4044 1.3694 1.099 1.1011 1.4329 1.0901 1.0877 1.4086 1.0879 1.0887 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 8 8 15 9 9 17 14 17 17 29 2 2 2 10 10 18 3 3 11 4 4 12 7 7 12 1 1 2 9 9 10 8 8 16 5 5 9 3 3 16 13 13 15 4 4 5 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 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 11 20 20 15 23 23 17 25 25 17 29 30 30 10 18 19 18 19 19 11 13 13 12 14 14 12 21 21 2 8 8 10 22 22 16 24 24 9 26 26 16 27 27 15 28 28 5 6 6 121.2797 119.0173 119.1161 110.1899 120.9046 128.9052 107.9227 124.5608 127.495 105.0682 123.0573 117.0423 119.8995 113.5088 107.6039 106.1831 110.9937 109.969 108.3458 117.3 107.2045 135.4955 121.526 103.7567 134.7148 122.1151 117.5609 120.2848 122.5469 120.4939 116.954 126.791 116.5345 116.6665 107.457 126.6867 125.8563 111.8313 120.3736 127.7921 107.6877 121.9745 130.3378 107.461 126.7842 125.7548 111.4204 124.2393 124.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 20 20 20 7 7 20 20 15 15 23 23 8 8 23 23 17 17 25 25 9 9 25 25 17 17 14 14 29 29 30 30 2 2 18 18 19 19 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 7 7 21 21 8 8 24 24 3 3 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 7 7 7 7 7 7 11 11 11 11 8 8 8 8 15 15 15 15 9 9 9 9 17 17 17 17 14 14 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 10 18 19 10 18 19 1 8 1 8 11 13 11 13 16 27 16 27 12 14 12 14 5 6 5 6 9 26 4 6 4 5 4 5 12 21 12 21 12 21 1 2 1 2 16 24 16 24 10 22 10 22 5 26 5 26 9 22 9 22 15 28 15 28 13 28 13 -89.5762 147.2001 31.3562 81.5608 -41.6629 -157.5068 -4.1431 176.6844 -175.2716 5.556 -179.9383 0.0252 -0.1143 179.8492 -0.0476 179.9584 -179.8536 0.1525 179.7159 0.2101 -1.8622 178.632 -0.2833 179.692 -178.6452 1.33 -0.0872 -179.4916 0.227 -179.7482 0.6729 -179.355 -179.6727 0.2994 95.0414 -82.6876 -143.6141 38.6569 -23.7378 158.5332 -0.3441 178.8464 179.7057 -1.1038 0.0069 -179.9328 179.9606 0.0209 176.1249 -2.8119 -4.5505 176.5126 -0.0771 179.2726 -179.4843 -0.1346 -179.011 -0.0753 -1.3424 177.5932 -0.0355 179.9437 179.9048 -0.1159 0.0507 -179.9288 -179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.15059999999988 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317197 0.000000 2.791875 3.663697 0.000000 5.661647 5.825623 8.035523 0.000000 7.008450 6.708523 8.965673 2.220882 0.000000 7.813486 8.092712 10.039437 2.334274 2.414662 0.000000 2.871028 1.459171 4.940653 4.886671 5.942364 7.203076 0.000000 2.344768 2.420929 1.339843 7.370695 8.220191 9.484991 3.797796 0.000000 5.034566 4.782959 7.275144 1.332214 2.195137 3.413020 3.889222 6.467634 0.000000 3.518519 2.446560 5.629605 3.651250 4.463245 5.897523 1.500161 4.558755 2.500442 0.000000 1.228256 1.378388 2.469411 6.095866 7.150022 8.298944 2.481152 1.485520 5.230889 3.288621 0.000000 3.829689 3.510851 6.239798 2.389650 3.653533 4.701117 2.502193 5.360117 1.472548 1.342484 4.006641 0.000000 3.598154 2.879225 2.220919 8.201277 8.795453 10.306502 4.336678 1.343065 7.161492 5.096080 2.526462 6.104542 0.000000 5.941119 5.402397 7.876104 2.172580 1.372502 3.462911 4.658406 7.028332 1.324098 3.161341 5.950800 2.570016 7.544497 0.000000 4.128397 4.592056 1.370543 9.225371 9.970905 11.190069 5.984429 2.186682 8.391653 6.677009 3.609942 7.405281 2.251733 8.864068 0.000000 4.516316 4.250693 2.220786 9.337939 9.897188 11.361508 5.708625 2.196860 8.352988 6.427857 3.651675 7.357810 1.416691 8.704218 1.377397 0.000000 6.825794 6.877412 9.014267 1.367145 1.314587 1.351223 6.008111 8.361205 2.137729 4.637954 7.182460 3.527500 9.106969 2.128519 10.132292 10.205357 0.000000 3.838494 2.064727 5.673937 5.538705 6.452719 7.816029 1.094824 4.445620 4.500267 2.130384 3.299620 3.208284 4.736244 5.149140 6.595828 6.141327 6.602552 0.000000 2.588774 2.089496 5.024076 4.870160 6.290378 7.199879 1.095576 4.058898 4.119268 2.162491 2.626682 2.647010 4.827711 5.118677 6.193409 6.118161 6.125331 1.771404 0.000000 3.214997 1.013675 3.924619 6.509912 7.134970 8.732029 2.117871 2.587229 5.360377 2.968452 2.093529 4.197926 2.530887 5.786764 4.584847 3.946591 7.462145 2.296431 2.935180 0.000000 4.243160 2.801310 5.953481 4.056966 4.302516 6.113768 2.211699 4.816048 2.751456 1.087294 3.777314 2.110025 5.107268 2.930668 6.845536 6.428252 4.781715 2.541355 3.112824 2.980442 0.000000 3.568298 3.753387 6.228295 2.565613 4.337418 4.864499 2.698437 5.469469 2.186115 2.091906 4.030141 1.088707 6.378979 3.459965 7.491104 7.592540 3.894331 3.461863 2.378817 4.597225 3.064679 0.000000 2.627232 4.111860 1.011498 7.862968 8.956880 9.798898 5.210428 2.109552 7.253866 5.840164 2.768718 6.247569 3.195089 7.956466 2.123328 3.196596 8.870700 6.046948 5.112102 4.570796 6.295492 6.095359 0.000000 4.132608 2.752354 3.270462 8.214431 8.662096 10.339918 4.119358 2.192182 7.072752 4.870482 2.931144 6.030105 1.080372 7.356618 3.292209 2.223436 9.079381 4.301708 4.788078 2.052572 4.726324 6.423642 4.213191 0.000000 5.559231 6.020436 8.078664 1.012681 3.189939 2.635172 5.040500 7.498088 2.120430 4.025500 6.166994 2.684237 8.444000 3.158203 9.338845 9.560128 2.129577 5.731153 4.799353 6.808555 4.640442 2.423579 7.802283 8.537024 0.000000 6.127235 5.240658 7.795834 3.229590 2.138071 4.452779 4.645308 6.863773 2.183139 3.180713 5.920229 3.044106 7.194378 1.080298 8.661422 8.352031 3.153901 5.019650 5.310562 5.439972 2.587790 4.075711 8.008011 6.893548 4.191323 0.000000 4.907410 5.626939 2.134829 10.002278 10.767814 11.887315 6.989626 3.206597 9.241746 7.653393 4.560470 8.299430 3.317860 9.721252 1.081030 2.244971 10.888903 7.635977 7.129703 5.661106 7.845541 8.334200 2.510091 4.334521 10.076890 9.553538 0.000000 5.582291 5.114798 3.264436 10.259055 10.681711 12.255718 6.568689 3.246453 9.224029 7.271052 4.666031 8.268229 2.240294 9.480906 2.190947 1.081045 11.074009 6.896915 7.051534 4.656077 7.163026 8.566928 4.206448 2.691799 10.532074 9.039770 2.724448 0.000000 7.832370 8.331462 10.165982 2.572354 3.315462 1.015384 7.404117 9.679747 3.843551 6.221410 8.447260 4.934980 10.597368 4.185836 11.376012 11.639897 2.082964 8.050381 7.249387 9.054341 6.594792 4.871990 9.838893 10.695542 2.464291 5.231841 12.039749 12.580372 0.000000 8.712656 8.926449 10.836859 3.268570 2.728018 1.014927 8.070769 10.287940 4.208880 6.709001 9.153539 5.578511 11.059858 3.991204 11.942893 12.090361 2.071153 8.655970 8.133902 9.513644 6.811155 5.827392 10.615458 11.070235 3.647341 4.865018 12.626479 12.951134 1.719878 0.000000 1.2356814 0.1505801 0.1475606 -13.96071 -9.99307 -9.98061 -9.93015 -9.92236 -9.92213 -9.91470 -9.89994 -9.88995 -9.88893 -9.88797 -9.88694 -0.96648 -0.96273 -0.91947 -0.84644 -0.84110 -0.81012 -0.72725 -0.71851 -0.68703 -0.66432 -0.62168 -0.56987 -0.56511 -0.55156 -0.54442 -0.52832 -0.52465 -0.51692 -0.49461 -0.45490 -0.43824 -0.42875 -0.40830 -0.40747 -0.40613 -0.39969 -0.38783 -0.37817 -0.36802 -0.36320 -0.35292 -0.34350 -0.33634 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6.875863 8.499532 1.386877 1.356316 1.382578 6.165408 8.016581 2.275818 4.795424 7.009104 3.654723 8.902074 2.188640 9.581424 9.825678 0.000000 3.806626 2.102140 5.722886 5.858342 6.685515 8.226234 1.105717 4.507136 4.642768 2.174724 3.322029 3.364445 5.070172 5.322975 6.773798 6.464162 6.910230 0.000000 2.459284 2.081885 4.941492 5.002983 6.390985 7.446088 1.103458 4.033801 4.104707 2.160059 2.584597 2.664151 5.040795 5.182078 6.201109 6.273130 6.258861 1.791171 0.000000 3.239162 1.020812 3.969898 6.386592 7.201366 8.685110 2.171571 2.586369 5.245389 3.008731 2.080219 4.066182 2.768586 5.895171 4.745365 4.197917 7.410076 2.420043 2.983124 0.000000 4.494661 3.053122 6.308842 4.212590 4.442740 6.326134 2.248500 5.153392 2.800346 1.099008 4.075828 2.145002 5.656407 3.043579 7.313641 6.994825 4.948291 2.512579 3.111495 3.211719 0.000000 2.916445 3.451039 5.427738 2.698999 4.458946 5.129935 2.687550 4.825785 2.177696 2.107415 3.490056 1.101115 5.963490 3.537757 6.728603 7.026789 4.037761 3.642442 2.390389 4.308595 3.095278 0.000000 2.445201 4.003248 1.022027 7.011437 8.689410 9.029643 5.050915 2.111009 6.702858 5.706913 2.634192 5.688540 3.227671 7.834593 2.176010 3.253840 8.211287 5.912078 4.837888 4.497200 6.490873 5.104726 0.000000 4.359538 3.078783 3.316616 8.088091 8.871679 10.220081 4.499690 2.240506 7.100894 5.221883 3.120803 6.073559 1.090092 7.689070 3.343743 2.251935 9.046129 4.771710 5.127965 2.397067 5.342809 6.212460 4.246095 0.000000 4.957417 5.811799 7.051659 1.018596 3.247882 2.804939 5.164164 6.745287 2.173627 4.158548 5.656432 2.792159 7.860722 3.213175 8.257367 8.719837 2.163499 6.072239 4.939503 6.564623 4.776853 2.557363 6.585440 8.196671 0.000000 6.403379 5.530144 8.174416 3.294620 2.164873 4.509533 4.761280 7.230267 2.242274 3.269283 6.246846 3.096058 7.751077 1.087700 9.143785 8.931606 3.218694 5.127340 5.357296 5.709171 2.695701 4.140129 8.237753 7.511306 4.255236 0.000000 4.894452 5.741187 2.166068 9.170661 10.584227 11.012547 7.076837 3.308059 8.807145 7.737212 4.593523 7.896506 3.359750 9.752001 1.087863 2.269657 10.227437 7.792077 7.100506 5.821393 8.305922 7.493539 2.604649 4.387184 8.840120 10.027846 0.000000 5.705696 5.380015 3.305138 9.758546 10.714308 11.696626 6.862835 3.348620 9.039451 7.545079 4.797819 8.112429 2.259732 9.710196 2.227416 1.088658 10.704967 7.301946 7.262718 4.968034 7.791703 8.047601 4.277194 2.723300 9.702310 9.685641 2.749416 0.000000 7.571947 8.369825 9.372379 2.732119 3.342621 1.013827 7.734277 9.170554 4.087195 6.532129 8.225094 5.233602 10.188479 4.296206 10.453926 10.936868 2.113895 8.577593 7.605025 9.020260 6.878053 5.233731 8.898691 10.509173 2.709883 5.332230 10.927977 11.846234 0.000000 8.517173 8.893100 10.247070 3.330806 2.618213 1.015363 8.218649 9.878065 4.321760 6.833678 8.960269 5.707981 10.733587 3.939474 11.259373 11.556165 2.054013 8.949316 8.296427 9.396940 6.902366 6.029398 9.918131 10.902985 3.797863 4.782568 11.813680 12.392946 1.756439 0.000000 0.9580359 0.1624347 0.1523088 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 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 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 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= 8256 NPrTT= 42591 LenC2= 6971 LenP2D= 22632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.67D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -774.573451339655 -774.558131888850 0.015319450805 -774.809271819323 -0.251139930472 -774.807282893804 0.001988925519 -774.896441776243 -0.089158882440 -774.912037426281 -0.015595650038 -774.913101731189 -0.001064304907 -774.913267979698 -0.000166248509 -774.913288838461 -0.000020858763 -774.913333540722 -0.000044702261 -774.913333407429 0.000000133293 -774.913333815234 -0.000000407805 -774.913333860443 -0.000000045209 -774.913333880318 -0.000000019875 -774.913333881924 -0.000000001606 -774.913333881992 -0.000000000068 -774.913333882018 -0.000000000026 -774.913333882 17 7.729269983564e+02 -3.972258450011e+03 1.342387790170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.77773641e-02 -1.57488117e-01 1.05759642e+00 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034389589 0.019827041 0.056784330 -0.001489110 -0.003992364 0.002916496 -0.014664757 0.026135414 0.016147079 0.039386293 0.020638365 0.035600972 0.030448007 0.015810796 -0.033251748 0.039395985 0.020466228 0.011418249 0.002419706 -0.001049830 -0.003630339 0.075892118 -0.036396221 0.026194828 -0.114421985 -0.059200927 0.046040801 -0.007265455 -0.007901839 -0.000523949 -0.036422010 -0.007971161 -0.043322945 0.018872268 0.009216097 -0.008521206 -0.032044107 -0.011993080 -0.042835277 0.005336396 0.002034149 -0.065769030 -0.017918730 0.022452204 0.009199782 -0.019743192 -0.004726370 -0.023356376 0.015269181 0.008136210 0.021508694 -0.001163221 -0.009457181 -0.000579824 0.001642863 0.001961627 0.005165123 -0.004966605 0.002431925 -0.002543910 -0.000431864 0.000540847 -0.007875497 -0.001171543 0.000564377 0.007909969 0.007586901 -0.001104806 0.005578554 0.001875879 -0.003744171 -0.002429082 -0.004315323 -0.001825113 0.002265921 -0.002861594 -0.001408408 -0.002510898 -0.004577373 0.003002119 -0.000756925 -0.004020980 0.000038200 -0.003652471 -0.002574408 -0.001244364 -0.000632018 -0.002462931 -0.001239766 -0.004539303 0.114421985 0.024620031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.955620516076 -774.955688949346 -0.000068433269 -774.955688923864 0.000000025482 -774.955753222923 -0.000064299059 -774.955751566154 0.000001656769 -774.955753617272 -0.000002051119 -774.955753591085 0.000000026187 -774.955753627270 -0.000000036185 -774.955753627940 -0.000000000669 -774.955753628110 -0.000000000171 -774.955753628136 -0.000000000025 -774.955753628 11 7.712909097650e+02 -3.944415202431e+03 1.329500329430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.726482 -14.045973 -14.044861 -14.022211 -14.019127 -13.972222 -9.999570 -9.993970 -9.935187 -9.933404 -9.933003 -9.929674 -9.906339 -9.906241 -9.902568 -9.897613 -9.894012 -0.939195 -0.934870 -0.897722 -0.837547 -0.833676 -0.793002 -0.721218 -0.709034 -0.684540 -0.659477 -0.616946 -0.563555 -0.558174 -0.546304 -0.535777 -0.523725 -0.520457 -0.511271 -0.495543 -0.457556 -0.435011 -0.426558 -0.405642 -0.399752 -0.390805 -0.389748 -0.383442 -0.371158 -0.365239 -0.360592 -0.351542 -0.344213 -0.334800 -0.323642 -0.309143 -0.289512 -0.238329 -0.234114 -0.224807 -0.212143 -0.209295 -0.203177 -0.194684 -0.153314 -0.054703 -0.044963 0.015608 0.030335 0.038690 0.051743 0.067458 0.068336 0.072927 0.076293 0.100458 0.104221 0.113218 0.120460 0.120943 0.129797 0.141619 0.155837 0.161679 0.168940 0.170494 0.176487 0.186911 0.188165 0.203085 0.215586 0.231097 0.241649 0.247149 0.257205 0.267459 0.268759 0.272761 0.283230 0.285922 0.299958 0.308131 0.312307 0.320919 0.324661 0.329553 0.335924 0.340040 0.347150 0.349825 0.357555 0.372876 0.379253 0.382692 0.384764 0.398435 0.404019 0.409935 0.410956 0.415005 0.426296 0.440410 0.444730 0.456151 0.463612 0.484735 0.495272 0.499064 0.507380 0.516864 0.524807 0.538241 0.556561 0.562728 0.588063 0.598334 0.600646 0.619746 0.624927 0.627131 0.650864 0.660089 0.675286 0.692823 0.723133 0.754167 0.755710 0.779838 0.793634 0.811883 0.821169 0.837668 0.853115 0.860329 0.872120 0.889721 0.901717 0.916022 0.925018 0.939995 0.955527 0.975726 0.993689 1.034520 1.044037 1.055095 1.076624 1.092539 1.108470 1.140495 1.154875 1.192666 1.239770 1.258512 1.302432 1.337987 1.340768 1.364021 1.424576 1.439598 1.484306 1.532463 1.732567 22.301935 22.365892 22.446055 22.460056 22.548431 22.573119 22.622740 22.644965 22.659826 22.726852 22.739505 31.448647 31.479628 31.491628 31.507856 31.541535 41.580153 29.118196 22.044762 22.044894 22.045599 22.047081 22.047859 15.957558 15.957940 15.955041 15.958654 15.957193 15.956358 15.954860 15.955210 15.955880 15.956424 15.956339 2.345143 1.808791 1.932761 2.107264 1.945756 2.048960 1.602067 1.690788 1.697201 1.747910 1.716763 1.662650 1.670043 1.569007 1.460775 1.489946 1.479443 1.404976 1.408247 1.460760 1.439315 1.439275 1.554430 1.427208 1.348831 1.225063 1.493270 1.334019 1.566723 1.420773 1.404526 1.373637 1.926897 1.520165 1.283435 1.277358 1.525922 1.469975 1.409544 1.963716 1.928469 2.269050 1.369982 1.554772 1.813659 1.607014 1.574517 2.054677 1.321129 1.279654 1.400466 1.670718 1.806489 1.398244 1.256622 1.359647 1.239099 1.295793 1.496295 1.200938 1.425803 1.400579 1.437427 1.336290 1.426229 1.546972 1.494177 1.512397 1.600016 1.519868 1.320533 1.507142 1.571964 1.346798 1.335090 2.244719 1.304033 1.311987 1.306066 1.538885 1.443152 1.367804 1.514247 1.715996 1.408773 1.766623 1.962720 1.566063 1.469405 1.612407 1.698884 1.916708 2.076069 2.192498 2.184737 1.744250 2.196977 1.889000 2.087287 1.896490 2.242565 1.621298 2.196539 2.695856 2.602903 2.666977 2.121122 2.645991 2.752013 2.232625 2.031804 2.046969 1.980196 2.344902 2.472759 2.531598 2.228372 2.996995 2.110320 2.175730 2.233950 2.573077 2.367987 2.539743 2.594630 2.641127 2.657776 2.583292 2.695390 2.853360 2.836436 2.906994 2.669036 2.730500 2.694958 2.696632 3.132162 2.988491 2.692018 2.905318 2.789770 2.919388 2.865616 2.707819 2.611811 2.630545 2.839873 2.609922 2.795144 2.766582 2.731863 2.772467 2.795674 3.141389 3.324998 2.777660 2.818095 3.771922 3.729058 3.906418 3.752939 5.189777 57.412297 57.405806 57.400679 57.406437 57.406254 57.401373 57.390890 57.388942 57.393161 57.383524 57.390294 80.072468 80.073760 80.072798 80.073572 80.071665 105.843304 7.712909097650D+02 PT2033.600S 2017-07-15T23:04:38.000+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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.278638 -0.349739 -0.339993 -0.462455 -0.063135 -0.617397 -0.500445 0.216154 0.492996 -0.115986 0.188155 -0.359192 -0.352339 -0.453194 -0.251783 -0.295232 0.061198 0.217737 0.243855 0.305220 0.231283 0.217373 0.335039 0.224040 0.306746 0.257888 0.253655 0.249132 0.305563 0.333492 0.00000 -13.97222 -9.99957 -9.99397 -9.93519 -9.93340 -9.93300 -9.92967 -9.90634 -9.90624 -9.90257 -9.89761 -9.89401 -0.93919 -0.93487 -0.89772 -0.83755 -0.83368 -0.79300 -0.72122 -0.70903 -0.68454 -0.65948 -0.61695 -0.56356 -0.55817 -0.54630 -0.53578 -0.52372 -0.52046 -0.51127 -0.49554 -0.45756 -0.43501 -0.42656 -0.40564 -0.39975 -0.39080 -0.38975 -0.38344 -0.37116 -0.36524 -0.36059 -0.35154 -0.34421 -0.33480 -0.32364 -0.30914 -0.28951 -0.23833 -0.23411 -0.22481 -0.21214 -0.20930 -0.20318 -0.19468 -0.15331 -0.05470 -0.04496 0.01561 0.03034 0.03869 0.05174 0.06746 0.06834 0.07293 0.07629 0.10046 0.10422 0.11322 0.12046 0.12094 0.12980 0.14162 0.15584 0.16168 0.16894 0.17049 0.17649 0.18691 0.18816 0.20309 0.21559 0.23110 0.24165 0.24715 0.25720 0.26746 0.26876 0.27276 0.28323 0.28592 0.29996 0.30813 0.31231 0.32092 0.32466 0.32955 0.33592 0.34004 0.34715 0.34982 0.35755 0.37288 0.37925 0.38269 0.38476 0.39843 0.40402 0.40993 0.41096 0.41501 0.42630 0.44041 0.44473 0.45615 0.46361 0.48473 0.49527 0.49906 0.50738 0.51686 0.52481 0.53824 0.55656 0.56273 0.58806 0.59833 0.60065 0.61975 0.62493 0.62713 0.65086 0.66009 0.67529 0.69282 0.72313 0.75417 0.75571 0.77984 0.79363 0.81188 0.82117 0.83767 0.85311 0.86033 0.87212 0.88972 0.90172 0.91602 0.92502 0.94000 0.95553 0.97573 0.99369 1.03452 1.04404 1.05510 1.07662 1.09254 1.10847 1.14049 1.15488 1.19267 1.23977 1.25851 1.30243 1.33799 1.34077 1.36402 1.42458 1.43960 1.48431 1.53246 1.73257 22.30193 22.36589 22.44605 22.46006 22.54843 22.57312 22.62274 22.64497 22.65983 22.72685 22.73950 31.44865 31.47963 31.49163 31.50786 31.54154 41.58015 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72648 -14.04597 -14.04486 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85923 0.96688 0.87113 1.17020 1.17992 1.02828 0.41392 0.43565 0.27711 1.15918 0.83112 0.82681 0.70417 1.03612 1.05274 1.01397 0.26623 0.25086 0.20870 1.15918 0.83109 0.83572 0.72554 1.03920 1.03510 1.03869 0.23265 0.25146 0.23452 1.15914 0.83114 0.82641 0.74016 1.01949 1.07850 1.02433 0.22757 0.33734 0.25566 1.15979 0.83038 0.88679 0.74052 1.02397 0.90588 0.98636 0.22868 0.15505 0.19323 1.15899 0.83149 0.81288 0.71410 1.03857 1.10300 1.02960 0.30583 0.38497 0.23792 1.17430 0.81424 0.73081 0.67941 0.80132 0.88746 0.95530 0.06353 0.16915 0.20179 1.17431 0.81415 0.75588 0.36008 0.89415 0.83209 0.87341 0.04307 0.03650 -0.01652 1.17434 0.81416 0.75845 0.30801 0.90275 0.83330 0.85172 -0.05234 0.03964 -0.09676 1.17439 0.81415 0.74828 0.48431 0.85345 0.83973 0.89808 0.07312 0.14814 0.13067 1.17450 0.81408 0.78990 0.20963 0.84823 0.82143 0.83221 0.11187 0.11792 0.08879 1.17440 0.81404 0.75567 0.51805 0.86854 0.82934 0.91373 0.08386 0.16534 0.17940 1.17434 0.81423 0.74855 0.52089 0.85600 0.87831 0.89349 0.11031 0.19777 0.15640 1.17433 0.81419 0.75499 0.53503 0.82852 0.85654 0.92378 0.13646 0.20569 0.19633 1.17437 0.81434 0.76007 0.44390 0.81842 0.89481 0.87855 0.13283 0.18567 0.11801 1.17437 0.81427 0.75241 0.49202 0.88325 0.85056 0.88827 0.18820 0.10104 0.13085 1.17435 0.81442 0.77766 0.17194 0.82471 0.85702 0.86824 0.12647 0.09322 0.16917 0.51418 0.26703 0.50807 0.24477 0.49765 0.20358 0.51612 0.26068 0.51165 0.25466 0.48219 0.17865 0.51457 0.25544 0.49200 0.20348 0.51614 0.23194 0.51247 0.23272 0.51298 0.24122 0.49371 0.19474 0.48676 0.17444 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.334832 -0.349905 -0.383151 -0.499732 -0.110648 -0.617353 -0.477320 0.232870 0.466724 -0.164331 0.191438 -0.302375 -0.350286 -0.425846 -0.220974 -0.275249 0.122792 0.218794 0.247164 0.298776 0.223205 0.233693 0.339165 0.229989 0.304522 0.251916 0.254808 0.245798 0.311548 0.338799 0.00000 -2.19173538e-01 6.95775353e-01 6.61856177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5571 1.7685 1.6823 2.5036 -92.0781 -87.0959 -95.4128 9.5781 19.6266 14.1610 -0.5492 4.4331 -3.8839 9.5781 19.6266 14.1610 0.5081 24.5654 -1.6475 6.2684 131.5841 71.4368 -5.7117 9.2832 8.8289 8.8934 -7264.4830 -1010.7011 -509.2217 333.1640 430.0725 56.4379 20.1733 71.4948 14.1830 -1169.5646 -1304.2010 -225.6015 176.0918 13.0049 8.5542 0 -774.9557536 7.903E-9 5.125E-5 -0.4082914,3.2958677,-2.8875763,7.1210998,14.5919002,10.5283468 C01 [X(C11H13N5O1)] -0.2191735 0.6957754 0.6618562 @ -0.000018614 0.000004785 -0.000059136 -0.000024502 0.000075046 0.000009402 -0.000038954 -0.000000607 0.000011232 -0.000042959 -0.000004659 -0.000056283 -0.000024019 -0.000081481 -0.000102510 -0.000111934 -0.000021510 -0.000086836 0.000010106 -0.000013769 -0.000006399 -0.000106930 0.000083718 -0.000113197 0.000117194 -0.000004483 -0.000134540 0.000007256 0.000010099 0.000004064 0.000046748 -0.000084855 0.000065095 -0.000030324 -0.000005232 0.000030953 0.000115728 -0.000078594 0.000126339 0.000002226 0.000069534 0.000118837 0.000045854 -0.000018018 0.000007501 -0.000037607 0.000034535 -0.000030454 0.000020450 0.000052642 0.000175884 -0.000001394 -0.000014053 0.000015088 -0.000003760 0.000016356 0.000000313 0.000008584 -0.000013971 0.000000509 0.000002374 0.000002050 0.000000423 0.000011296 0.000013148 0.000003382 0.000025713 -0.000014253 -0.000001185 0.000008162 0.000004826 -0.000014907 0.000001186 -0.000006384 0.000011094 -0.000011272 -0.000016124 0.000006315 -0.000018209 0.000002074 -0.000025249 -0.000007729 0.000006977 0.000008847 0.000045260 -0.000013093 0.000023336 0.000010071 0.000015296 0.000012081 218.15059999999988 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000131875 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24743.inp" -scrdir="/scratch/" chk=000131875-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131875 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000065 0.088917 0.031609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.260461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.6682202237 196 460 196 61 61 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 0 218.15059999999988 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338331 0.000000 2.771852 3.693516 0.000000 5.297385 5.742704 7.349913 0.000000 7.013447 6.822890 8.830198 2.266486 0.000000 7.600870 8.115035 9.404216 2.447993 2.422139 0.000000 2.851196 1.484442 4.951864 5.030178 6.084723 7.444627 0.000000 2.398725 2.438509 1.395328 6.883085 8.167891 9.069516 3.827457 0.000000 4.790797 4.699521 6.876510 1.427414 2.323451 3.610624 3.906299 6.168901 0.000000 3.547885 2.511051 5.654277 3.800838 4.594983 6.126761 1.517950 4.600897 2.521349 0.000000 1.283314 1.382647 2.453710 5.794528 7.186935 8.115921 2.499324 1.477417 5.029164 3.345663 0.000000 3.552133 3.395653 5.842572 2.511072 3.756467 4.918029 2.527770 5.049186 1.450224 1.369410 3.772035 0.000000 3.771122 3.120477 2.259426 7.876870 8.888176 9.997705 4.603365 1.411675 7.042192 5.346389 2.674044 5.996850 0.000000 6.013876 5.549507 7.895463 2.227873 1.400933 3.531854 4.772370 7.093549 1.404444 3.261049 6.059894 2.634702 7.777368 0.000000 4.141720 4.716418 1.383589 8.511177 9.849196 10.463628 6.094575 2.279003 8.019978 6.784098 3.650266 7.054532 2.290943 8.933852 0.000000 4.624128 4.470574 2.254488 8.819708 9.901135 10.819125 5.944155 2.293360 8.129904 6.648940 3.762196 7.156445 1.432857 8.889497 1.408591 0.000000 6.608929 6.875864 8.499532 1.386876 1.356316 1.382578 6.165409 8.016581 2.275818 4.795425 7.009105 3.654723 8.902074 2.188639 9.581424 9.825678 0.000000 3.806626 2.102140 5.722886 5.858341 6.685515 8.226234 1.105716 4.507136 4.642767 2.174723 3.322029 3.364444 5.070171 5.322974 6.773797 6.464162 6.910230 0.000000 2.459284 2.081885 4.941491 5.002983 6.390984 7.446088 1.103457 4.033801 4.104706 2.160058 2.584596 2.664151 5.040794 5.182077 6.201108 6.273129 6.258861 1.791171 0.000000 3.239163 1.020812 3.969897 6.386592 7.201366 8.685110 2.171572 2.586370 5.245389 3.008731 2.080220 4.066182 2.768586 5.895172 4.745364 4.197916 7.410076 2.420043 2.983124 0.000000 4.494662 3.053122 6.308842 4.212590 4.442740 6.326134 2.248501 5.153393 2.800346 1.099009 4.075829 2.145002 5.656407 3.043579 7.313642 6.994825 4.948292 2.512578 3.111495 3.211719 0.000000 2.916445 3.451040 5.427738 2.698999 4.458946 5.129935 2.687550 4.825785 2.177696 2.107415 3.490056 1.101115 5.963490 3.537757 6.728603 7.026788 4.037761 3.642442 2.390389 4.308596 3.095279 0.000000 2.445201 4.003249 1.022027 7.011437 8.689409 9.029642 5.050915 2.111010 6.702857 5.706913 2.634192 5.688540 3.227671 7.834592 2.176011 3.253840 8.211287 5.912078 4.837887 4.497201 6.490873 5.104725 0.000000 4.359539 3.078783 3.316616 8.088091 8.871679 10.220081 4.499690 2.240506 7.100894 5.221883 3.120804 6.073559 1.090091 7.689070 3.343742 2.251935 9.046130 4.771710 5.127964 2.397067 5.342809 6.212460 4.246096 0.000000 4.957417 5.811800 7.051658 1.018598 3.247883 2.804940 5.164164 6.745287 2.173628 4.158548 5.656432 2.792160 7.860721 3.213175 8.257366 8.719836 2.163499 6.072239 4.939503 6.564624 4.776854 2.557363 6.585439 8.196671 0.000000 6.403379 5.530144 8.174416 3.294619 2.164873 4.509533 4.761280 7.230267 2.242274 3.269283 6.246847 3.096058 7.751077 1.087701 9.143785 8.931605 3.218695 5.127339 5.357295 5.709171 2.695701 4.140130 8.237753 7.511306 4.255236 0.000000 4.894451 5.741187 2.166068 9.170661 10.584226 11.012547 7.076836 3.308058 8.807144 7.737211 4.593522 7.896505 3.359750 9.752000 1.087863 2.269657 10.227437 7.792076 7.100505 5.821393 8.305922 7.493538 2.604649 4.387183 8.840119 10.027846 0.000000 5.705697 5.380016 3.305139 9.758546 10.714307 11.696627 6.862836 3.348620 9.039451 7.545080 4.797820 8.112429 2.259733 9.710196 2.227416 1.088659 10.704968 7.301946 7.262718 4.968034 7.791703 8.047602 4.277195 2.723300 9.702310 9.685641 2.749417 0.000000 7.571947 8.369825 9.372378 2.732119 3.342621 1.013827 7.734277 9.170553 4.087195 6.532129 8.225094 5.233602 10.188478 4.296205 10.453926 10.936867 2.113894 8.577592 7.605024 9.020260 6.878053 5.233731 8.898690 10.509173 2.709882 5.332230 10.927976 11.846234 0.000000 8.517173 8.893100 10.247069 3.330805 2.618213 1.015363 8.218650 9.878065 4.321760 6.833678 8.960269 5.707982 10.733587 3.939474 11.259373 11.556164 2.054013 8.949315 8.296427 9.396940 6.902366 6.029399 9.918131 10.902985 3.797863 4.782568 11.813679 12.392946 1.756440 0.000000 C11H13N5O 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 0 218.15059999999988 AuxInfo=1/0/N:10,16,12,13,15,7,14,9,8,11,17,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:30O1NNNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s7;s1s2s8;s9s10;s8;s5s9;s3;s13s15;s4s5s6;s7;s7;s2;s10;s12;s3;s13;s4;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9580359 0.1624348 0.1523088 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= 8256 NPrTT= 42591 LenC2= 6971 LenP2D= 22632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.67D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -774.648119399829 -774.570350466902 0.077768932927 -774.840900369436 -0.270549902534 -774.854193413508 -0.013293044073 -774.946110781439 -0.091917367931 -774.954441769214 -0.008330987774 -774.955552330777 -0.001110561564 -774.955675607217 -0.000123276439 -774.955702937326 -0.000027330109 -774.955708691914 -0.000005754589 -774.955708304200 0.000000387714 -774.955708955435 -0.000000651235 -774.955709031167 -0.000000075732 -774.955709066249 -0.000000035082 -774.955709069096 -0.000000002848 -774.955709069313 -0.000000000216 -774.955709069345 -0.000000000032 -774.955709069363 -0.000000000018 -774.955709069 18 7.712911015872e+02 -3.944415616883e+03 1.329500586003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. 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= 19306 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= 8.85D-15 1.08D-09 XBig12= 6.19D+02 1.51D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.79D+02 2.39D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 6.21D-01 7.40D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 3.27D-04 2.06D-03. 66 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 5.73D-08 3.88D-05. 9 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 6.28D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.19D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.910 -15.037 151.612 -7.138 18.247 123.403 405.067 -56.682 300.650 -13.237 60.661 259.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.700S 2017-07-15T23:13:35.000+02:00 -18.72648 -14.04598 -14.04486 -14.02221 -14.01912 -13.97222 -9.99957 -9.99397 -9.93518 -9.93340 -9.93300 -9.92967 -9.90633 -9.90624 -9.90256 -9.89761 -9.89401 -0.93919 -0.93486 -0.89773 -0.83755 -0.83367 -0.79300 -0.72122 -0.70903 -0.68454 -0.65948 -0.61694 -0.56355 -0.55817 -0.54630 -0.53578 -0.52372 -0.52046 -0.51127 -0.49554 -0.45755 -0.43501 -0.42656 -0.40564 -0.39975 -0.39080 -0.38975 -0.38344 -0.37116 -0.36524 -0.36059 -0.35153 -0.34421 -0.33480 -0.32364 -0.30914 -0.28951 -0.23833 -0.23411 -0.22480 -0.21214 -0.20929 -0.20317 -0.19468 -0.15331 -0.05470 -0.04496 0.01561 0.03033 0.03869 0.05174 0.06746 0.06834 0.07293 0.07629 0.10046 0.10422 0.11322 0.12047 0.12095 0.12980 0.14162 0.15584 0.16168 0.16894 0.17050 0.17649 0.18692 0.18817 0.20309 0.21559 0.23113 0.24166 0.24715 0.25726 0.26746 0.26876 0.27278 0.28325 0.28596 0.29997 0.30814 0.31231 0.32093 0.32468 0.32958 0.33593 0.34005 0.34715 0.34985 0.35757 0.37289 0.37926 0.38271 0.38479 0.39846 0.40402 0.40993 0.41096 0.41500 0.42629 0.44042 0.44475 0.45614 0.46362 0.48474 0.49528 0.49908 0.50738 0.51686 0.52480 0.53825 0.55657 0.56273 0.58807 0.59832 0.60062 0.61975 0.62492 0.62712 0.65085 0.66009 0.67530 0.69281 0.72314 0.75415 0.75571 0.77984 0.79364 0.81191 0.82116 0.83767 0.85312 0.86034 0.87213 0.88972 0.90170 0.91603 0.92502 0.94000 0.95553 0.97571 0.99367 1.03454 1.04403 1.05508 1.07665 1.09254 1.10847 1.14052 1.15487 1.19267 1.23976 1.25852 1.30242 1.33800 1.34079 1.36403 1.42460 1.43955 1.48429 1.53245 1.73258 22.30194 22.36590 22.44605 22.46006 22.54843 22.57312 22.62274 22.64497 22.65983 22.72686 22.73951 31.44865 31.47962 31.49163 31.50785 31.54154 41.58016 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.334809 -0.349936 -0.383319 -0.499722 -0.110627 -0.617330 -0.477345 0.233062 0.466756 -0.164306 0.191383 -0.302423 -0.350350 -0.425853 -0.220794 -0.275316 0.122757 0.218798 0.247161 0.298779 0.223206 0.233691 0.339181 0.229953 0.304544 0.251942 0.254768 0.245820 0.311536 0.338793 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 O N N N N N C C C C C C C C C C C -0.334809 -0.051157 -0.044138 -0.195178 -0.110627 0.032998 -0.011386 0.233062 0.466756 0.058899 0.191383 -0.068732 -0.120397 -0.173912 0.033974 -0.029496 0.122757 0.00000 -2.09968930e-01 -7.99214055e-01 -5.36145559e-01 2.43909935e+02 -1.50372962e+01 1.51612438e+02 -7.13825138e+00 1.82472409e+01 1.23402691e+02 -87.0769 -10.5479 -5.3686 -0.0003 0.0004 0.0006 3.0083 16.8984 26.8511 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 -87.0646 16.6010 26.7891 28.2423 71.3468 77.5965 98.0354 101.4037 140.3182 194.9583 243.7690 283.6724 287.7539 331.4435 341.8738 374.8376 399.5526 448.6666 477.4086 488.8641 533.1015 572.8347 605.2999 612.3812 639.5943 691.4571 694.1763 707.8022 728.9537 736.2815 737.7301 776.9874 811.3290 817.4664 828.8357 875.0729 876.9279 912.0703 951.5545 961.3194 974.3389 992.6482 1003.0209 1021.2797 1045.5114 1071.3079 1085.0931 1123.2413 1170.1291 1180.9416 1199.2110 1244.1459 1256.3786 1280.4263 1287.7610 1308.9971 1316.7914 1341.9709 1368.5632 1411.8021 1412.9539 1415.8467 1440.9865 1446.6799 1487.1407 1540.6848 1543.4977 1578.9661 1583.2692 1634.6230 1659.0942 3008.0245 3076.4991 3083.6400 3107.5190 3197.6345 3218.9750 3227.2284 3244.3192 3558.4036 3562.0546 3582.5738 3590.3501 3731.1197 1.2021 5.3806 4.3638 4.7824 5.4925 3.3572 4.6535 3.5743 3.9502 4.3624 3.9871 6.0169 3.9509 2.5246 3.6713 4.4978 1.1565 3.1886 3.6426 1.5995 2.9977 1.1742 3.0555 4.6443 3.4523 4.9973 7.1373 1.2192 3.5754 1.3489 3.1187 5.1598 1.4297 1.4577 2.2171 1.3495 5.3990 3.2439 2.8637 1.1536 2.8434 2.5630 2.6892 2.9993 1.3107 1.9473 2.5894 1.2982 2.7275 1.9640 1.8029 1.4881 1.4085 2.0909 1.3367 2.0551 1.6806 1.5884 1.7064 3.4029 4.5209 5.2384 4.2502 1.1790 2.0171 4.3541 4.4629 5.9678 1.7645 2.2542 5.9190 1.0615 1.0991 1.0914 1.0913 1.0939 1.0953 1.0981 1.1073 1.0778 1.0810 1.0472 1.0787 1.1051 0.0054 0.0009 0.0018 0.0022 0.0165 0.0119 0.0264 0.0217 0.0458 0.0977 0.1396 0.2853 0.1927 0.1634 0.2528 0.3723 0.1088 0.3782 0.4892 0.2252 0.5020 0.2270 0.6596 1.0262 0.8321 1.4077 2.0264 0.3599 1.1194 0.4308 1.0000 1.8353 0.5545 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