Gaussian 09 GINC-KIMIK2100 CBGUSER 000145932 EM64L-G09RevD.01 21-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 208.15089999999992 0 1 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000145932.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 000145932 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 8 10 13 27 13 14 28 14 11 23 24 12 25 26 9 13 15 12 16 17 11 18 19 14 20 21 22 1.8247 1.806 1.3605 0.981 1.2239 1.357 0.981 1.2255 1.4642 1.0193 1.0192 1.4602 1.0191 1.0192 1.5362 1.5186 1.0967 1.5334 1.0984 1.099 1.5298 1.0959 1.0949 1.5173 1.0966 1.0939 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 14 11 11 23 12 12 25 1 1 1 9 9 13 8 8 8 12 12 16 1 1 1 11 11 18 6 6 6 10 10 14 7 7 7 9 9 21 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 27 28 23 24 24 25 26 26 9 13 15 13 15 15 12 16 17 16 17 17 11 18 19 18 19 19 10 14 20 14 20 20 9 21 22 21 22 22 3 8 8 5 11 11 98.063 111.8161 111.8996 110.1119 109.9221 106.667 109.3235 109.6752 106.258 112.2796 110.0777 105.9453 111.9538 108.0946 108.2085 115.1906 109.4018 107.8264 109.7758 108.192 106.0367 111.9586 108.7212 109.3551 109.6088 109.1811 107.9292 110.0204 107.5279 108.0399 112.2665 109.7685 109.1033 109.9918 108.5299 108.5958 110.9073 110.8111 107.9276 122.3706 111.6767 125.9485 122.8186 113.8003 123.3597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 27 27 28 28 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 13 13 13 15 15 15 1 1 9 9 15 15 8 8 8 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 6 6 10 10 20 20 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 10 10 10 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 13 15 11 18 19 3 8 5 11 10 14 20 10 14 20 9 21 22 9 21 22 12 16 17 12 16 17 12 16 17 2 3 2 3 2 3 7 21 22 7 21 22 7 21 22 6 14 20 6 14 20 6 14 20 4 5 4 5 4 5 -174.5597 59.9957 -56.7759 -179.9951 58.7599 -58.8569 -0.2641 -179.5559 0.5949 178.9623 -61.5366 61.0112 178.6448 -178.7683 -56.2205 61.413 176.8858 -61.6179 55.4663 60.7531 -177.7507 -60.6665 -67.9084 56.2906 171.1828 56.504 -179.297 -64.4047 175.5913 -60.2097 54.6826 -144.9962 35.7427 89.3738 -89.8873 -29.6463 151.0926 -179.585 60.3494 -59.4988 56.4125 -63.6531 176.4987 -58.8756 -178.9412 61.2106 178.9631 59.2564 -62.2736 -60.3056 179.9877 58.4577 57.7243 -61.9824 176.4876 117.7965 -63.8462 -121.0541 57.3031 0.8556 179.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6122 LenP2D= 19713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.56D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00191 0.00306 0.00325 0.00363 0.00411 0.00569 0.00802 0.01215 0.02191 0.02253 0.02515 0.02904 0.03424 0.04229 0.04406 0.04520 0.04705 0.04794 0.04871 0.05108 0.05183 0.05409 0.05593 0.05611 0.06370 0.08060 0.08571 0.09143 0.11270 0.12309 0.12655 0.13435 0.15138 0.15930 0.16000 0.16035 0.16063 0.16099 0.16939 0.18359 0.19112 0.19908 0.20900 0.21858 0.22005 0.22827 0.24651 0.24871 0.25160 0.25262 0.26037 0.29136 0.29409 0.29709 0.30250 0.30734 0.31217 0.33793 0.33919 0.34073 0.34091 0.34136 0.34291 0.34402 0.34600 0.36943 0.38939 0.44186 0.44453 0.44490 0.44558 0.47897 0.51004 0.51198 0.53204 0.90427 0.93409 RFO step: Lambda=-1.62129131D-07. 1 2 3 0.00172647 0.00000313 0.00000000 0.00000273 0.00000090 0.00000090 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 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 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 3.57447 3.58856 2.66304 1.88183 2.35872 2.64159 1.88345 2.36369 2.78113 1.94042 1.93643 2.78231 1.93284 1.93561 2.93170 2.88860 2.09188 2.91894 2.08678 2.09154 2.92418 2.08319 2.08278 2.91427 2.08398 2.08821 2.11281 1.72831 1.89817 1.91677 1.96990 1.99135 1.95540 2.00911 1.99927 1.96286 1.90352 1.97004 1.86951 1.96077 1.89055 1.86529 1.98759 1.90628 1.87744 1.90193 1.90865 1.87896 1.94130 1.89497 1.88388 1.87808 1.94046 1.92497 1.89024 1.95171 1.90740 1.92112 1.90281 1.89009 1.91407 1.89055 1.98958 1.90805 1.90077 1.85894 2.11885 1.91677 2.24689 2.14221 1.95505 2.18576 -3.01203 1.07874 -0.96955 2.88438 0.82107 -1.26567 -0.00231 3.10312 -0.07032 3.09024 -1.25523 0.86459 2.95710 2.76957 -1.39379 0.69872 -2.81003 -0.72884 1.33698 1.15729 -3.04471 -0.97889 -1.13720 0.99328 3.02786 1.06059 -3.09212 -1.05755 3.11690 -1.03581 0.99877 3.13858 -0.04259 0.97738 -2.20378 -1.09384 2.00818 -3.09496 1.11783 -0.90679 1.05535 -1.01505 -3.03967 -0.99427 -3.06467 1.19390 -3.05368 1.09093 -0.97992 -0.98020 -3.11877 1.09355 1.12948 -1.00909 -3.07995 2.40553 -0.71654 -1.77576 1.38536 0.30289 -2.81918 -0.00004 0.00003 0.00008 -0.00001 -0.00011 0.00005 0.00000 -0.00005 -0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00008 0.00000 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00019 0.00033 0.00017 -0.00002 -0.00007 0.00024 -0.00002 -0.00007 -0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00015 -0.00014 -0.00002 -0.00008 0.00001 0.00006 -0.00015 0.00000 -0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00010 -0.00003 -0.00011 0.00014 0.00013 -0.00002 0.00001 0.00000 -0.00011 -0.00008 0.00007 -0.00008 -0.00017 -0.00007 0.00033 0.00008 0.00009 -0.00008 0.00010 -0.00007 -0.00013 -0.00017 -0.00011 -0.00008 0.00017 0.00010 0.00009 0.00013 -0.00003 0.00004 -0.00010 -0.00009 0.00006 -0.00011 0.00010 0.00008 -0.00004 -0.00003 0.00000 -0.00005 -0.00016 0.00023 -0.00003 0.00002 0.00003 -0.00079 -0.00055 -0.00095 0.00014 0.00010 0.00010 0.00007 0.00063 0.00046 -0.00012 0.00069 0.00062 0.00070 0.00044 0.00038 0.00045 -0.00158 -0.00163 -0.00151 -0.00141 -0.00146 -0.00134 -0.00066 -0.00041 -0.00056 -0.00075 -0.00050 -0.00065 -0.00048 -0.00024 -0.00038 -0.00011 0.00051 0.00008 0.00069 0.00005 0.00066 0.00027 0.00023 0.00027 0.00003 -0.00001 0.00003 0.00017 0.00013 0.00017 -0.00032 -0.00030 -0.00025 -0.00045 -0.00043 -0.00038 -0.00018 -0.00016 -0.00011 -0.00103 -0.00163 -0.00096 -0.00156 -0.00109 -0.00169 -0.00009 0.00006 0.00014 -0.00001 -0.00011 0.00011 0.00002 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 0.00002 0.00004 0.00015 0.00007 -0.00005 -0.00004 0.00002 -0.00001 -0.00022 -0.00002 0.00007 0.00006 0.00000 0.00001 0.00006 -0.00010 0.00002 -0.00008 0.00020 0.00024 0.00032 -0.00008 -0.00022 -0.00010 -0.00008 -0.00005 -0.00004 0.00013 0.00015 -0.00011 -0.00004 -0.00004 0.00006 -0.00007 0.00009 0.00000 -0.00032 0.00004 -0.00010 0.00031 -0.00010 0.00018 0.00013 -0.00010 -0.00007 0.00000 0.00013 -0.00009 -0.00006 -0.00004 0.00004 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00039 0.00031 0.00051 -0.00081 -0.00102 -0.00120 0.00000 -0.00011 -0.00021 0.00073 0.00111 0.00114 0.00092 0.00025 0.00028 0.00005 -0.00300 -0.00304 -0.00304 -0.00252 -0.00257 -0.00257 0.00085 0.00070 0.00072 0.00082 0.00068 0.00069 0.00086 0.00071 0.00072 0.00072 0.00060 0.00076 0.00063 0.00057 0.00045 -0.00023 -0.00015 -0.00019 -0.00010 -0.00002 -0.00006 -0.00012 -0.00004 -0.00008 -0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00005 0.00034 0.00038 0.00041 -0.00287 -0.00190 -0.00277 -0.00180 -0.00266 -0.00169 0.00010 0.00039 0.00031 -0.00003 -0.00018 0.00034 0.00000 -0.00014 -0.00009 -0.00008 -0.00008 -0.00011 0.00002 0.00004 -0.00001 -0.00007 -0.00008 -0.00012 0.00004 0.00005 -0.00037 -0.00001 0.00002 0.00008 -0.00003 0.00001 0.00007 -0.00021 -0.00001 -0.00019 0.00034 0.00038 0.00031 -0.00007 -0.00022 -0.00021 -0.00016 0.00002 -0.00012 -0.00004 0.00008 0.00022 0.00004 0.00005 -0.00002 0.00003 0.00002 -0.00012 -0.00050 -0.00007 -0.00017 0.00048 0.00000 0.00027 0.00026 -0.00013 -0.00003 -0.00010 0.00004 -0.00004 -0.00017 0.00006 0.00012 -0.00003 0.00002 0.00000 -0.00007 -0.00017 0.00026 -0.00003 -0.00002 0.00004 -0.00040 -0.00024 -0.00044 -0.00067 -0.00091 -0.00110 0.00007 0.00053 0.00024 0.00060 0.00179 0.00176 0.00161 0.00069 0.00065 0.00051 -0.00457 -0.00467 -0.00455 -0.00394 -0.00404 -0.00392 0.00019 0.00030 0.00016 0.00007 0.00018 0.00004 0.00037 0.00047 0.00034 0.00061 0.00110 0.00083 0.00132 0.00062 0.00111 0.00004 0.00008 0.00008 -0.00007 -0.00003 -0.00003 0.00004 0.00009 0.00009 -0.00039 -0.00033 -0.00026 -0.00047 -0.00041 -0.00034 0.00016 0.00022 0.00030 -0.00390 -0.00353 -0.00373 -0.00336 -0.00376 -0.00338 3.57457 3.58896 2.66335 1.88181 2.35854 2.64193 1.88344 2.36355 2.78104 1.94034 1.93635 2.78220 1.93286 1.93565 2.93169 2.88852 2.09180 2.91882 2.08682 2.09159 2.92381 2.08318 2.08280 2.91435 2.08394 2.08822 2.11289 1.72810 1.89816 1.91658 1.97024 1.99173 1.95571 2.00904 1.99904 1.96265 1.90337 1.97006 1.86939 1.96073 1.89063 1.86551 1.98763 1.90633 1.87741 1.90196 1.90867 1.87884 1.94081 1.89490 1.88371 1.87855 1.94046 1.92524 1.89049 1.95158 1.90737 1.92102 1.90286 1.89005 1.91390 1.89062 1.98970 1.90802 1.90079 1.85894 2.11878 1.91660 2.24715 2.14218 1.95503 2.18580 -3.01243 1.07850 -0.96999 2.88371 0.82015 -1.26677 -0.00225 3.10364 -0.07007 3.09084 -1.25344 0.86635 2.95871 2.77026 -1.39314 0.69922 -2.81460 -0.73351 1.33242 1.15336 -3.04874 -0.98281 -1.13700 0.99357 3.02802 1.06066 -3.09195 -1.05750 3.11727 -1.03534 0.99911 3.13919 -0.04149 0.97822 -2.20246 -1.09322 2.00929 -3.09493 1.11791 -0.90671 1.05528 -1.01508 -3.03969 -0.99423 -3.06458 1.19399 -3.05407 1.09060 -0.98018 -0.98067 -3.11919 1.09322 1.12965 -1.00887 -3.07965 2.40163 -0.72007 -1.77948 1.38200 0.29914 -2.82256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000023 0.007307 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.370444e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 8 10 13 27 13 14 28 14 11 23 24 12 25 26 9 13 15 12 16 17 11 18 19 14 20 21 22 1.8915 1.899 1.4092 0.9958 1.2482 1.3979 0.9967 1.2508 1.4717 1.0268 1.0247 1.4723 1.0228 1.0243 1.5514 1.5286 1.107 1.5446 1.1043 1.1068 1.5474 1.1024 1.1022 1.5422 1.1028 1.105 1.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 14 11 11 23 12 12 25 1 1 1 9 9 13 8 8 8 12 12 16 1 1 1 11 11 18 6 6 6 10 10 14 7 7 7 9 9 21 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 27 28 23 24 24 25 26 26 9 13 15 13 15 15 12 16 17 16 17 17 11 18 19 18 19 19 10 14 20 14 20 20 9 21 22 21 22 22 3 8 8 5 11 11 99.0246 108.7569 109.8229 112.8668 114.096 112.0361 115.1137 114.5495 112.4636 109.0639 112.8751 107.1151 112.3437 108.3203 106.8733 113.8807 109.222 107.5692 108.9725 109.3575 107.6567 111.2284 108.5741 107.9383 107.606 111.1804 110.2928 108.3025 111.8245 109.2861 110.072 109.0232 108.2941 109.6683 108.3208 113.9948 109.3234 108.9063 106.5093 121.4012 109.8229 128.7373 122.7394 112.0161 125.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 8 8 8 27 27 28 28 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 13 13 13 15 15 15 1 1 9 9 15 15 8 8 8 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 6 6 10 10 20 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 10 10 10 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.15089999999992 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.885187 0.000000 3.059774 2.265352 0.000000 3.690363 7.017413 5.531052 0.000000 3.683867 5.821066 4.145221 2.268455 0.000000 4.078052 5.898938 5.279364 3.374464 2.943725 0.000000 4.653358 5.093100 4.684049 7.670911 7.525818 8.664003 0.000000 1.824704 2.383990 2.446713 5.450874 4.972489 5.184035 3.853172 0.000000 2.795490 3.213309 3.303068 6.379018 6.128167 6.617637 2.452416 1.536165 0.000000 1.806011 3.888433 3.331039 3.514657 3.027208 2.453105 6.272516 2.741472 4.166140 0.000000 2.769138 5.372778 4.522563 2.409420 2.418486 1.464183 7.394283 4.164317 5.472852 1.529781 0.000000 3.363318 3.962080 3.299124 6.466549 6.143141 7.278926 1.460192 2.591557 1.533366 4.901527 6.049530 0.000000 2.745599 1.360485 1.223901 5.853955 4.765099 5.276862 4.394876 1.518622 2.531863 3.072088 4.504174 3.057884 0.000000 3.178244 5.967746 4.546562 1.356973 1.225517 2.405027 7.423276 4.737098 5.886042 2.530102 1.517291 6.083778 4.895226 0.000000 2.373114 2.445809 3.244903 5.899315 5.510220 5.117552 4.597703 1.096656 2.146838 2.811440 4.266210 3.506295 2.132994 5.149170 0.000000 2.950499 4.130059 4.262912 6.416899 6.541886 6.829508 2.676247 2.165016 1.098395 4.442280 5.613065 2.167343 3.474246 6.107047 2.472215 0.000000 3.743420 2.996947 3.702271 7.389056 6.983530 7.308762 2.671311 2.145069 1.099019 4.874729 6.285580 2.147394 2.785789 6.801422 2.412181 1.755356 0.000000 2.394440 3.841352 3.921107 4.374337 4.042854 2.702912 6.609117 2.867453 4.296528 1.095948 2.160238 5.317210 3.350801 3.471308 2.502808 4.472293 4.844262 0.000000 2.402352 3.369659 2.664447 3.995373 2.818902 2.675540 6.395391 2.877594 4.362567 1.094929 2.154010 4.959392 2.626873 2.783950 3.072306 4.879063 4.958565 1.771661 0.000000 2.982953 6.020786 5.314013 2.432534 3.278052 2.083479 7.570241 4.506267 5.670763 2.162775 1.096621 6.331191 5.151952 2.143325 4.502896 5.596293 6.522211 2.482362 3.061770 0.000000 2.984444 4.561455 3.429064 5.641401 5.514885 6.894563 2.084258 2.866189 2.178322 4.645742 5.575064 1.093934 3.423642 5.416801 3.862440 2.538476 3.067022 5.225398 4.793795 5.811536 0.000000 3.791635 3.567482 2.735831 6.759829 6.069730 7.389156 2.085463 2.858550 2.177486 5.078491 6.273743 1.094428 2.738413 6.221452 3.819875 3.080178 2.497912 5.555261 4.895610 6.726350 1.769609 0.000000 4.348549 5.609912 4.910928 3.801237 2.699786 1.019302 8.742621 5.258132 6.737762 2.671861 2.051628 7.310139 5.054058 2.612954 5.269951 7.104926 7.369740 3.035213 2.459662 2.939351 6.976730 7.268021 0.000000 4.813856 6.894246 6.133543 3.255216 3.158026 1.019177 9.425425 6.085105 7.469448 3.345294 2.049269 8.056874 6.215640 2.572081 6.057713 7.624230 8.217269 3.642417 3.609813 2.382497 7.576890 8.195056 1.635114 0.000000 5.260070 5.727569 5.031230 7.966727 7.771849 9.209947 1.019144 4.614078 3.340509 6.884327 7.925056 2.038548 4.967435 7.772842 5.457646 3.628555 3.591361 7.335223 6.936211 8.148323 2.377768 2.340302 9.237545 9.930497 0.000000 5.222314 4.949938 4.934089 8.459430 8.173169 9.150005 1.019236 4.098653 2.657785 6.714798 7.957690 2.042835 4.516138 8.103321 4.703861 2.976807 2.438339 6.937219 6.769553 8.170115 2.934812 2.377879 9.187303 9.971880 1.630681 0.000000 4.612802 0.980984 2.383494 7.463133 6.007081 6.240651 5.676532 3.258390 4.045443 4.454915 5.854476 4.562496 1.950695 6.332837 3.404543 5.025032 3.799350 4.492397 3.734435 6.617079 5.147704 3.963271 5.799231 7.218194 6.195502 5.496555 0.000000 4.306175 7.529663 5.820297 0.980989 2.390091 4.144900 7.892830 6.020630 6.851707 4.281597 3.276506 6.728969 6.308699 1.948518 6.589983 6.942782 7.881700 5.221461 4.610955 3.408646 5.827036 6.957128 4.418232 3.956779 8.067186 8.728871 7.905804 0.000000 0.9480999 0.3120838 0.2765561 -13.99329 -13.97166 -10.04256 -10.03321 -9.95536 -9.94892 -9.92597 -9.91466 -9.91084 -7.68112 -5.70461 -5.69955 -5.68903 -1.04526 -1.03974 -0.95683 -0.95199 -0.84203 -0.81606 -0.77389 -0.71883 -0.66178 -0.63966 -0.60736 -0.57015 -0.54233 -0.52347 -0.48233 -0.46740 -0.45217 -0.44609 -0.43473 -0.42737 -0.41567 -0.41458 -0.40685 -0.39866 -0.39035 -0.37138 -0.35385 -0.34838 -0.34477 -0.33367 -0.32665 -0.31858 -0.31043 -0.28830 -0.28302 -0.27693 -0.24088 -0.23785 -0.20234 -0.19053 -0.17828 -0.05741 -0.04765 0.00855 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07739 -18.82157 -18.81687 -18.76935 -18.76378 -13.99329 -13.97166 -10.04256 -10.03321 -9.95536 -9.94892 -9.92597 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0.02039 -0.04628 0.00542 -0.00961 -0.00014 -0.00152 0.00285 0.00180 0.00160 -0.00043 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22740 0.97707 1.00868 1.06932 0.87223 1.78809 1.79563 1.81346 0.21245 0.21156 0.20840 0.56914 0.66287 0.89515 0.27750 0.48992 0.92236 1.13229 0.85943 0.95230 0.86414 1.24166 1.04541 1.18973 0.47852 0.24032 0.38988 1.13250 0.85916 0.97615 0.84094 1.03963 1.26026 1.09436 0.34808 0.42617 0.21718 1.13230 0.85942 0.95321 0.86397 1.24598 1.03904 1.19027 0.48782 0.22872 0.39113 1.13249 0.85920 0.97562 0.83266 1.04240 1.25806 1.09741 0.37148 0.43209 0.20969 1.15941 0.83096 0.84837 0.78982 0.93049 1.00050 1.12939 0.14937 0.27746 0.40510 1.15940 0.83099 0.84602 0.78896 0.91338 1.03352 1.11401 0.14648 0.27876 0.40708 1.17426 0.81404 0.70952 0.78094 0.86276 0.88565 0.90480 0.07271 0.13268 0.21363 1.17427 0.81415 0.72588 0.62832 0.85653 0.90323 0.91260 0.10659 0.11831 0.14759 1.17421 0.81415 0.71725 0.77708 0.84531 0.87807 0.97551 0.06703 0.15127 0.30454 1.17428 0.81409 0.73212 0.57731 0.84988 0.85711 0.91741 0.05395 0.10520 0.14274 1.17427 0.81429 0.73161 0.61709 0.84456 0.90507 0.90318 0.09964 0.19192 0.14124 1.17459 0.81388 0.80838 0.20456 0.73908 0.81205 0.90790 0.16508 0.07901 0.09662 1.17460 0.81391 0.80968 0.22784 0.73409 0.81082 0.91805 0.16989 0.08839 0.10045 0.51169 0.17443 0.51050 0.22717 0.51572 0.27216 0.51140 0.19522 0.51223 0.20833 0.51572 0.20786 0.51888 0.23935 0.52406 0.26580 0.50519 0.21926 0.50883 0.21627 0.51085 0.22402 0.51190 0.24148 0.47712 0.14283 0.47727 0.14289 -0.6079 1.5275 -0.4162 1.6959 -71.9671 -85.7589 -98.5872 -9.9280 4.7456 2.8277 13.4706 -0.3212 -13.1495 -9.9280 4.7456 2.8277 19.8048 30.0441 -9.5535 19.4869 1.7518 -52.8529 -12.5108 0.7225 -55.5714 -6.7802 -3105.9321 -851.2623 -521.0963 -123.7701 89.6631 -185.3109 -5.8404 0.7830 4.9270 -771.3616 -728.7831 -222.4122 71.4216 14.3481 -44.4628 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 0 208.15089999999992 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114943 0.000000 3.141047 2.318793 0.000000 3.368362 7.285232 5.627322 0.000000 4.068388 7.043912 4.952130 2.325890 0.000000 4.157883 6.741938 5.234404 3.605521 2.950682 0.000000 4.616590 4.560343 5.210399 7.283567 8.159186 8.752070 0.000000 1.891528 2.404876 2.506454 5.246097 5.597290 5.293895 3.870827 0.000000 2.810982 2.903356 3.614735 6.050013 6.746914 6.691055 2.466690 1.551387 0.000000 1.898987 4.528632 3.165752 3.362191 3.227993 2.447597 6.361644 2.882862 4.288408 0.000000 2.851073 6.073421 4.569831 2.438966 2.483654 1.471710 7.463573 4.286925 5.547648 1.547410 0.000000 3.298278 3.551387 3.817960 6.121260 6.794953 7.377170 1.472337 2.594788 1.544634 4.969446 6.125835 0.000000 2.856975 1.409220 1.248183 5.904739 5.667097 5.579488 4.426427 1.528579 2.558593 3.279258 4.798725 3.106267 0.000000 3.241196 6.706129 4.868510 1.397868 1.250809 2.496345 7.559711 4.937314 6.035955 2.531949 1.542167 6.238428 5.322474 0.000000 2.456763 2.647412 3.140957 5.660817 6.027085 5.148358 4.634936 1.106973 2.170670 2.952625 4.324242 3.527134 2.131720 5.279136 0.000000 2.943275 3.895142 4.529232 5.949308 6.995088 6.789667 2.709531 2.180429 1.104277 4.521971 5.585252 2.171272 3.501600 6.126649 2.488974 0.000000 3.784774 2.550889 3.965733 7.097236 7.661304 7.412229 2.688514 2.160652 1.106797 5.031054 6.388193 2.178125 2.780524 6.990336 2.450594 1.784895 0.000000 2.480930 4.385958 3.513686 4.258816 4.197870 2.628879 6.646026 2.899593 4.344402 1.102379 2.154448 5.319349 3.371713 3.471901 2.551321 4.519237 4.914685 0.000000 2.471873 4.262455 2.496323 3.833438 3.033080 2.753052 6.559141 3.136782 4.599478 1.102159 2.200373 5.102035 2.996797 2.773747 3.370931 5.061230 5.263781 1.809077 0.000000 2.982509 6.509982 5.285557 2.450486 3.313786 2.110492 7.467883 4.477514 5.567572 2.173266 1.102793 6.245189 5.292422 2.159191 4.400665 5.386740 6.431871 2.490702 3.097637 0.000000 2.870380 4.301462 4.008446 5.251319 6.102293 6.960512 2.100409 2.871963 2.176374 4.668081 5.614166 1.105033 3.528166 5.527172 3.861072 2.485689 3.087813 5.196951 4.862519 5.701035 0.000000 3.620354 3.068377 3.194551 6.404602 6.700515 7.439626 2.180974 2.776287 2.180618 5.035678 6.288788 1.118053 2.687784 6.332875 3.782860 3.088921 2.562464 5.437293 4.923720 6.594125 1.781381 0.000000 4.557579 6.774169 5.058707 3.986078 2.671673 1.026826 9.056285 5.599750 7.054575 2.782912 2.096370 7.628506 5.614745 2.675833 5.553868 7.295400 7.747335 3.095358 2.669429 2.984949 7.231041 7.543341 0.000000 4.917817 7.714373 6.245554 3.814892 3.397472 1.024715 9.531107 6.160743 7.497251 3.352502 2.108879 8.196411 6.555888 2.919124 5.967591 7.488816 8.245521 3.472866 3.756977 2.355703 7.718994 8.331392 1.701167 0.000000 5.160731 5.390765 5.791857 7.482651 8.407826 9.296467 1.022813 4.678551 3.377533 6.956582 7.956484 2.119481 5.164042 7.868308 5.523992 3.563210 3.696149 7.359380 7.118015 7.970798 2.363959 2.652819 9.570760 10.053477 0.000000 5.287609 4.413459 5.471228 8.156867 8.908347 9.345803 1.024280 4.213802 2.782139 6.916284 8.130115 2.114257 4.599698 8.333280 4.862579 3.139285 2.576203 7.088894 7.060901 8.163950 2.992527 2.526655 9.627252 10.161719 1.701734 0.000000 4.823753 0.995822 2.382916 7.814692 7.298648 7.105877 5.245643 3.274055 3.828157 5.030666 6.560610 4.256940 1.969786 7.120772 3.540298 4.856336 3.473162 4.934124 4.563119 7.119930 4.981906 3.565121 7.000391 8.108001 5.995136 5.044640 0.000000 4.021909 7.819145 6.035213 0.996677 2.416040 4.371148 7.550118 5.875372 6.584715 4.148284 3.309855 6.435358 6.422896 1.972897 6.413233 6.535236 7.654146 5.122118 4.442910 3.435922 5.485435 6.656698 4.590702 4.558728 7.622883 8.463002 8.292136 0.000000 0.9335381 0.2923371 0.2538428 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6072 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1082.27590551492 -1082.18126640669 0.094639108224 -1082.51439137437 -0.333124967678 -1082.38242193360 0.131969440766 -1082.63364463637 -0.251222702762 -1082.66823499814 -0.034590361774 -1082.66855097605 -0.000315977912 -1082.66867548664 -0.000124510585 -1082.66868534036 -0.000009853726 -1082.66868851442 -0.000003174052 -1082.66871988648 -0.000031372064 -1082.66871998120 -0.000000094716 -1082.66871993169 0.000000049507 -1082.66872006952 -0.000000137829 -1082.66872009320 -0.000000023683 -1082.66872009341 -0.000000000214 -1082.66872009341 0.000000000008 -1082.66872009343 -0.000000000020 -1082.66872009 18 1.079515892931e+03 -4.690420769259e+03 1.458302889255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39177323e-01 6.00965097e-01 -1.63754501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002861385 -0.043279820 0.001448002 -0.012924973 0.021213209 0.021204948 0.012521176 -0.007867595 -0.037818758 0.008838345 -0.019936145 0.022178177 0.001503116 0.014954585 -0.042526031 0.004369023 0.009610357 0.002749642 -0.010048992 -0.007906199 0.005070379 -0.007283470 0.013826254 0.005848793 -0.001848709 -0.002897311 -0.003529727 0.014396075 0.018666401 0.000830731 0.001032970 -0.006804030 0.010679613 0.004784373 0.001955535 0.000455242 -0.003815087 -0.013079700 0.017112734 -0.020606887 0.001970794 0.016485835 -0.002695622 0.005294774 0.003517813 0.001751974 -0.004240478 0.002607483 -0.004256706 0.005778044 0.001407352 0.004107659 0.003249792 0.005105451 0.000609724 0.002465116 -0.007547104 -0.000742589 -0.003206170 0.003412319 0.006592606 -0.002665404 -0.000322264 0.009359758 0.011110924 -0.009224123 -0.004014811 0.009182481 -0.007513942 0.011146972 -0.001040168 0.007396453 -0.002146484 -0.011872116 -0.004381914 -0.009255406 0.005928154 0.006954282 -0.000040236 0.005439076 -0.010775718 0.001527586 -0.005850358 -0.010825671 0.043279820 0.011812421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1082.68983191177 -1082.68990342964 -0.000071517873 -1082.68990205339 0.000001376251 -1082.68990405193 -0.000001998544 -1082.68990418780 -0.000000135867 -1082.68990422349 -0.000000035684 -1082.68990422387 -0.000000000381 -1082.68990422391 -0.000000000045 -1082.68990422392 -0.000000000011 -1082.68990422392 -0.000000000002 -1082.68990422 10 1.078505341677e+03 -4.641179198003e+03 1.434559976503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.077923 -18.817527 -18.815291 -18.775739 -18.770361 -13.989570 -13.973489 -10.046095 -10.036663 -9.959710 -9.954757 -9.925718 -9.922357 -9.906312 -7.678687 -5.702355 -5.697651 -5.687041 -1.023813 -1.019784 -0.944013 -0.940391 -0.824595 -0.800691 -0.753527 -0.705563 -0.650501 -0.630051 -0.592276 -0.561626 -0.531904 -0.514602 -0.480120 -0.459273 -0.446081 -0.439299 -0.427756 -0.424122 -0.415195 -0.411315 -0.399028 -0.388557 -0.386281 -0.363200 -0.352996 -0.342853 -0.342403 -0.329717 -0.320164 -0.317475 -0.303526 -0.283660 -0.280802 -0.271669 -0.240427 -0.239192 -0.199004 -0.189063 -0.176150 -0.061239 -0.056628 -0.007151 0.014828 0.035149 0.045376 0.061440 0.074084 0.094791 0.108159 0.113106 0.120305 0.126401 0.137322 0.149042 0.150303 0.153195 0.158778 0.168215 0.178852 0.186456 0.190528 0.201338 0.207893 0.214499 0.216991 0.231905 0.244325 0.270970 0.292540 0.294844 0.304089 0.311378 0.325950 0.340112 0.345469 0.357632 0.368401 0.373348 0.384643 0.392478 0.409474 0.429390 0.439622 0.456483 0.461153 0.474890 0.484877 0.493054 0.496972 0.500045 0.521233 0.552131 0.562490 0.591667 0.598242 0.600176 0.629065 0.633252 0.655590 0.661704 0.699895 0.703759 0.745679 0.767701 0.777308 0.788593 0.794518 0.810799 0.819387 0.837223 0.857635 0.878802 0.896363 0.917300 0.930823 0.941070 0.953669 0.972241 0.978245 1.001940 1.033402 1.035884 1.045825 1.073754 1.095030 1.119427 1.169141 1.178397 1.218629 1.245807 1.276810 1.298058 1.391427 1.431869 1.590511 1.605419 1.688928 1.719022 5.172340 5.190088 5.340680 7.401226 22.362814 22.401055 22.532745 22.558019 22.606673 22.635511 22.653572 31.459780 31.464563 41.446991 41.448910 41.527266 41.536785 191.640540 121.096302 29.116238 29.115993 29.116816 29.117177 22.049378 22.050078 15.957655 15.957164 15.958860 15.957312 15.956286 15.960026 15.957170 18.393028 17.452488 17.460068 17.474155 2.508375 2.513360 2.859354 2.849208 1.777636 1.748424 1.648243 1.624841 1.780323 1.773662 1.859197 1.655764 1.691152 1.819235 1.277986 1.271334 1.310967 1.423390 1.926539 1.861466 1.725882 1.826083 1.416850 1.465317 1.651380 1.678267 1.885928 1.739099 1.863612 1.614108 1.516486 1.466991 1.399038 2.380322 2.224549 1.958421 2.409089 2.416810 1.782681 1.878199 1.626908 2.284594 2.324114 1.911804 2.210749 1.582437 1.687576 1.218149 1.417634 1.482276 1.130533 1.419848 1.177060 1.646323 1.839502 1.630035 2.084573 1.362360 1.409732 1.841013 1.478535 1.453875 1.650216 1.502507 1.621823 1.374051 1.695187 1.525782 1.640305 2.131864 1.722935 1.464965 1.323322 1.554178 1.631178 1.657951 1.797374 1.828444 1.664963 1.848936 2.068420 2.009134 1.966571 2.340216 1.819707 2.223304 2.510395 2.759309 2.626872 2.747981 2.097203 2.168590 2.437272 2.310162 2.420521 2.374140 2.555895 2.462526 2.301885 2.570776 2.222971 2.556812 2.605070 2.398847 2.467376 2.693089 2.423681 2.723534 2.820198 2.809531 2.926734 2.804380 2.810028 2.961839 2.993503 2.943695 3.003734 3.144014 2.987385 2.902070 2.828333 2.771826 2.948497 2.902768 2.853031 2.887698 2.683604 2.820154 2.752342 2.760958 2.805841 2.945011 3.035608 2.989994 3.405697 3.047098 4.808244 4.728359 5.210124 5.210636 13.855179 13.863266 13.865124 29.721969 57.407847 57.402412 57.405036 57.403360 57.395876 57.382634 57.377580 80.073299 80.073329 105.854342 105.854791 105.842308 105.840976 495.172280 1.078505341677D+03 PT1971.500S 2017-07-21T09:45:44.000+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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.257756 -0.393690 -0.194434 -0.391877 -0.211094 -0.520875 -0.518604 -0.550987 -0.387476 -0.704410 -0.224093 -0.422877 0.198833 0.152271 0.313871 0.262325 0.212121 0.293388 0.279440 0.276419 0.241765 0.210137 0.275554 0.274893 0.265127 0.246626 0.380050 0.379844 0.00000 -13.98957 -13.97349 -10.04609 -10.03666 -9.95971 -9.95476 -9.92572 -9.92236 -9.90631 -7.67869 -5.70235 -5.69765 -5.68704 -1.02381 -1.01978 -0.94401 -0.94039 -0.82460 -0.80069 -0.75353 -0.70556 -0.65050 -0.63005 -0.59228 -0.56163 -0.53190 -0.51460 -0.48012 -0.45927 -0.44608 -0.43930 -0.42776 -0.42412 -0.41520 -0.41131 -0.39903 -0.38856 -0.38628 -0.36320 -0.35300 -0.34285 -0.34240 -0.32972 -0.32016 -0.31748 -0.30353 -0.28366 -0.28080 -0.27167 -0.24043 -0.23919 -0.19900 -0.18906 -0.17615 -0.06124 -0.05663 -0.00715 0.01483 0.03515 0.04538 0.06144 0.07408 0.09479 0.10816 0.11311 0.12030 0.12640 0.13732 0.14904 0.15030 0.15319 0.15878 0.16822 0.17885 0.18646 0.19053 0.20134 0.20789 0.21450 0.21699 0.23191 0.24433 0.27097 0.29254 0.29484 0.30409 0.31138 0.32595 0.34011 0.34547 0.35763 0.36840 0.37335 0.38464 0.39248 0.40947 0.42939 0.43962 0.45648 0.46115 0.47489 0.48488 0.49305 0.49697 0.50004 0.52123 0.55213 0.56249 0.59167 0.59824 0.60018 0.62906 0.63325 0.65559 0.66170 0.69989 0.70376 0.74568 0.76770 0.77731 0.78859 0.79452 0.81080 0.81939 0.83722 0.85764 0.87880 0.89636 0.91730 0.93082 0.94107 0.95367 0.97224 0.97825 1.00194 1.03340 1.03588 1.04582 1.07375 1.09503 1.11943 1.16914 1.17840 1.21863 1.24581 1.27681 1.29806 1.39143 1.43187 1.59051 1.60542 1.68893 1.71902 5.17234 5.19009 5.34068 7.40123 22.36281 22.40105 22.53274 22.55802 22.60667 22.63551 22.65357 31.45978 31.46456 41.44699 41.44891 41.52727 41.53679 191.64054 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07792 -18.81753 -18.81529 -18.77574 -18.77036 -13.98957 -13.97349 -10.04609 -10.03666 -9.95971 -9.95476 -9.92572 -9.92236 -9.90631 -7.67869 -5.70235 -5.69765 -5.68704 -1.02381 -1.01978 -0.94401 -0.94039 -0.82460 -0.80069 -0.75353 -0.70556 -0.65050 -0.63005 -0.59228 -0.56163 -0.53190 -0.51460 -0.48012 -0.45927 -0.44608 -0.43930 -0.42776 -0.42412 -0.41520 -0.41131 -0.39903 -0.38856 -0.38628 -0.36320 -0.35300 -0.34285 -0.34240 -0.32972 -0.32016 -0.31748 -0.30353 -0.28366 -0.28080 -0.27167 -0.24043 -0.23919 -0.19900 -0.18906 -0.17615 -0.06124 -0.05663 -0.00715 0.01483 0.03515 0.04538 0.06144 0.07408 0.09479 0.10816 0.11311 0.12030 0.12640 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97797 1.00845 1.07307 0.88758 1.78741 1.79435 1.81283 0.21286 0.21209 0.20886 0.55521 0.64081 0.88197 0.32762 0.52630 0.94392 1.13238 0.85937 0.95341 0.89465 1.15026 1.10326 1.18764 0.38814 0.33744 0.41847 1.13255 0.85913 0.97858 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0.50540 0.19561 0.51139 0.22236 0.51456 0.25547 0.51520 0.28426 0.49598 0.21269 0.50022 0.21618 0.50233 0.21815 0.50255 0.23483 0.47220 0.14925 0.47221 0.15104 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.180318 -0.425009 -0.216650 -0.406021 -0.230676 -0.565668 -0.574503 -0.524036 -0.365544 -0.635293 -0.199740 -0.381429 0.239560 0.181139 0.299740 0.252761 0.227569 0.275365 0.298995 0.266250 0.229968 0.200545 0.291330 0.283594 0.279516 0.262621 0.378546 0.376753 0.00000 -5.30161437e-01 1.28164214e-01 2.36747589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3475 0.3258 0.6018 1.5113 -73.1369 -83.7442 -96.9201 -6.0660 10.9441 5.1910 11.4636 0.8562 -12.3197 -6.0660 10.9441 5.1910 -1.4499 4.1620 2.1207 -0.3294 -0.2296 -12.5348 -8.4322 -1.1621 -42.0777 -2.2730 -3388.1088 -881.4652 -458.2932 59.8115 262.1810 -96.7958 31.5019 40.4741 11.6167 -722.1535 -774.2388 -239.6434 36.5684 24.2272 -21.4758 0 -1082.6899042 3.442E-9 4.371E-5 8.5228702,0.6365438,-9.159414,-4.509908,8.1366906,3.8593885 C01 [X(C7H14N2O4S1)] -0.5301614 0.1281642 0.2367476 @ -0.000044161 -0.000040115 -0.000002464 -0.000062680 0.000041353 0.000004392 -0.000082515 0.000001268 0.000077800 0.000007536 -0.000049815 0.000036426 -0.000006893 -0.000001430 0.000060041 0.000100166 -0.000088181 -0.000069363 0.000063190 -0.000002706 -0.000030144 0.000041343 0.000012723 0.000021057 -0.000031916 -0.000027595 -0.000023783 0.000076517 0.000016931 0.000054286 -0.000075371 0.000101174 0.000037975 -0.000046784 -0.000020080 0.000045668 0.000159399 -0.000028924 -0.000122073 -0.000020635 0.000034865 -0.000104508 -0.000001724 -0.000004947 -0.000006593 -0.000004367 -0.000010255 0.000010197 0.000002957 -0.000000198 -0.000002443 -0.000015838 0.000001785 0.000000705 0.000015040 0.000000337 -0.000018063 -0.000006091 -0.000013207 -0.000008354 0.000014089 0.000000552 0.000007303 0.000010018 0.000009808 -0.000040557 -0.000028698 0.000005425 0.000051880 -0.000060377 0.000037519 0.000017836 -0.000012507 0.000021144 -0.000018108 0.000003789 0.000001931 0.000016995 -0.000003205 -0.000004053 0.000007447 0.000009719 0.000004693 -0.000003556 208.15089999999992 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000145932 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23726.inp" -scrdir="/scratch/" chk=000145932-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 000145932 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000053 0.027109 0.008681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.4239966666 176 404 176 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114943 0.000000 3.141046 2.318793 0.000000 3.368361 7.285232 5.627322 0.000000 4.068387 7.043912 4.952129 2.325890 0.000000 4.157883 6.741938 5.234404 3.605521 2.950682 0.000000 4.616591 4.560343 5.210399 7.283567 8.159185 8.752070 0.000000 1.891528 2.404876 2.506454 5.246097 5.597289 5.293896 3.870827 0.000000 2.810982 2.903356 3.614735 6.050013 6.746914 6.691056 2.466691 1.551386 0.000000 1.898987 4.528632 3.165751 3.362191 3.227992 2.447597 6.361644 2.882862 4.288408 0.000000 2.851072 6.073421 4.569830 2.438966 2.483654 1.471710 7.463573 4.286925 5.547647 1.547410 0.000000 3.298278 3.551387 3.817960 6.121260 6.794953 7.377171 1.472337 2.594788 1.544635 4.969446 6.125835 0.000000 2.856975 1.409221 1.248183 5.904738 5.667096 5.579488 4.426427 1.528579 2.558593 3.279258 4.798725 3.106267 0.000000 3.241196 6.706129 4.868510 1.397868 1.250809 2.496346 7.559711 4.937314 6.035955 2.531949 1.542168 6.238429 5.322474 0.000000 2.456764 2.647412 3.140957 5.660817 6.027085 5.148359 4.634935 1.106973 2.170669 2.952626 4.324243 3.527133 2.131720 5.279137 0.000000 2.943276 3.895143 4.529232 5.949308 6.995087 6.789667 2.709531 2.180429 1.104277 4.521971 5.585252 2.171272 3.501600 6.126649 2.488973 0.000000 3.784774 2.550889 3.965732 7.097236 7.661303 7.412230 2.688514 2.160652 1.106797 5.031054 6.388193 2.178125 2.780524 6.990336 2.450594 1.784895 0.000000 2.480930 4.385958 3.513685 4.258817 4.197870 2.628879 6.646026 2.899593 4.344401 1.102380 2.154447 5.319349 3.371713 3.471901 2.551321 4.519237 4.914685 0.000000 2.471872 4.262455 2.496322 3.833437 3.033079 2.753052 6.559141 3.136782 4.599477 1.102159 2.200373 5.102035 2.996797 2.773747 3.370931 5.061229 5.263781 1.809077 0.000000 2.982509 6.509982 5.285557 2.450486 3.313786 2.110492 7.467883 4.477514 5.567572 2.173266 1.102793 6.245189 5.292422 2.159191 4.400665 5.386740 6.431871 2.490702 3.097637 0.000000 2.870379 4.301462 4.008446 5.251318 6.102292 6.960512 2.100409 2.871963 2.176374 4.668081 5.614165 1.105034 3.528166 5.527172 3.861071 2.485688 3.087813 5.196951 4.862518 5.701035 0.000000 3.620354 3.068378 3.194551 6.404602 6.700514 7.439626 2.180973 2.776287 2.180618 5.035678 6.288788 1.118052 2.687784 6.332875 3.782860 3.088921 2.562464 5.437293 4.923720 6.594125 1.781381 0.000000 4.557579 6.774169 5.058706 3.986078 2.671672 1.026827 9.056285 5.599750 7.054574 2.782911 2.096370 7.628506 5.614744 2.675833 5.553868 7.295400 7.747335 3.095358 2.669428 2.984949 7.231040 7.543341 0.000000 4.917816 7.714373 6.245554 3.814892 3.397472 1.024715 9.531107 6.160743 7.497251 3.352501 2.108879 8.196411 6.555887 2.919123 5.967591 7.488815 8.245521 3.472866 3.756977 2.355702 7.718993 8.331391 1.701167 0.000000 5.160731 5.390765 5.791857 7.482650 8.407825 9.296467 1.022813 4.678550 3.377533 6.956582 7.956484 2.119481 5.164042 7.868308 5.523991 3.563210 3.696149 7.359380 7.118014 7.970798 2.363959 2.652819 9.570759 10.053477 0.000000 5.287610 4.413460 5.471229 8.156867 8.908347 9.345803 1.024280 4.213802 2.782140 6.916284 8.130115 2.114257 4.599698 8.333280 4.862579 3.139285 2.576204 7.088894 7.060901 8.163950 2.992528 2.526656 9.627252 10.161719 1.701734 0.000000 4.823754 0.995822 2.382917 7.814692 7.298648 7.105877 5.245643 3.274055 3.828157 5.030666 6.560610 4.256940 1.969786 7.120773 3.540298 4.856336 3.473162 4.934124 4.563119 7.119930 4.981906 3.565122 7.000391 8.108002 5.995136 5.044641 0.000000 4.021909 7.819146 6.035213 0.996676 2.416041 4.371148 7.550119 5.875373 6.584715 4.148284 3.309855 6.435359 6.422896 1.972897 6.413233 6.535236 7.654146 5.122118 4.442910 3.435923 5.485435 6.656698 4.590702 4.558728 7.622883 8.463003 8.292137 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:9,12,10,11,8,14,13,7,6,4,5,2,3,1/CRV:6.3,7.3,11.1,13.1/rA:28SOO1OO1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1;s6s10;s7s9;s2s3s8;s4s5s11;s8;s9;s9;s10;s10;s11;s12;s12;s6;s6;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9335382 0.2923371 0.2538428 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= 6786 NPrTT= 33746 LenC2= 6072 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1082.30008421654 -1082.17408441952 0.125999797026 -1082.52567292386 -0.351588504342 -1082.37539165908 0.150281264778 -1082.65896259225 -0.283570933166 -1082.68911487694 -0.030152284690 -1082.68971137352 -0.000596496584 -1082.68983747868 -0.000126105162 -1082.68984960929 -0.000012130611 -1082.68990858072 -0.000058971424 -1082.68990394851 0.000004632209 -1082.68990927322 -0.000005324712 -1082.68990933240 -0.000000059183 -1082.68990936824 -0.000000035840 -1082.68990936960 -0.000000001353 -1082.68990936964 -0.000000000044 -1082.68990936970 -0.000000000054 -1082.68990936966 0.000000000030 -1082.68990937 18 1.078505296115e+03 -4.641179284097e+03 1.434560081945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.93D-15 1.15D-09 XBig12= 1.67D+02 4.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.93D-15 1.15D-09 XBig12= 6.43D+01 3.57D+00. 84 vectors produced by pass 2 Test12= 7.93D-15 1.15D-09 XBig12= 1.12D-01 5.43D-02. 84 vectors produced by pass 3 Test12= 7.93D-15 1.15D-09 XBig12= 1.02D-04 1.01D-03. 53 vectors produced by pass 4 Test12= 7.93D-15 1.15D-09 XBig12= 1.26D-08 1.14D-05. 6 vectors produced by pass 5 Test12= 7.93D-15 1.15D-09 XBig12= 6.89D-13 6.90D-08. 2 vectors produced by pass 6 Test12= 7.93D-15 1.15D-09 XBig12= 2.33D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.264 -7.532 121.158 -5.408 0.487 96.175 223.958 -11.896 209.968 -29.706 11.826 181.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.800S 2017-07-21T09:53:30.000+02:00 -88.07792 -18.81753 -18.81529 -18.77574 -18.77037 -13.98956 -13.97349 -10.04609 -10.03666 -9.95971 -9.95476 -9.92572 -9.92236 -9.90631 -7.67868 -5.70235 -5.69765 -5.68704 -1.02381 -1.01979 -0.94401 -0.94039 -0.82459 -0.80069 -0.75353 -0.70556 -0.65050 -0.63005 -0.59228 -0.56163 -0.53190 -0.51460 -0.48012 -0.45927 -0.44608 -0.43930 -0.42775 -0.42412 -0.41519 -0.41132 -0.39903 -0.38856 -0.38628 -0.36320 -0.35299 -0.34285 -0.34240 -0.32972 -0.32016 -0.31747 -0.30352 -0.28366 -0.28080 -0.27167 -0.24043 -0.23919 -0.19900 -0.18906 -0.17615 -0.06124 -0.05663 -0.00715 0.01483 0.03515 0.04538 0.06144 0.07409 0.09480 0.10816 0.11311 0.12031 0.12640 0.13732 0.14904 0.15030 0.15320 0.15878 0.16822 0.17885 0.18646 0.19054 0.20134 0.20790 0.21451 0.21699 0.23191 0.24433 0.27097 0.29254 0.29485 0.30410 0.31141 0.32595 0.34012 0.34549 0.35764 0.36840 0.37335 0.38464 0.39249 0.40948 0.42939 0.43963 0.45649 0.46116 0.47489 0.48488 0.49306 0.49697 0.50005 0.52124 0.55214 0.56249 0.59167 0.59824 0.60017 0.62907 0.63325 0.65559 0.66170 0.69989 0.70376 0.74568 0.76771 0.77730 0.78859 0.79452 0.81080 0.81939 0.83722 0.85764 0.87880 0.89637 0.91730 0.93083 0.94107 0.95367 0.97224 0.97824 1.00194 1.03340 1.03589 1.04582 1.07375 1.09503 1.11943 1.16914 1.17840 1.21863 1.24581 1.27681 1.29807 1.39142 1.43187 1.59052 1.60542 1.68892 1.71902 5.17236 5.19007 5.34068 7.40123 22.36282 22.40106 22.53274 22.55802 22.60667 22.63551 22.65357 31.45979 31.46456 41.44699 41.44891 41.52727 41.53679 191.64054 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.180344 -0.425021 -0.216678 -0.406029 -0.230700 -0.565676 -0.574536 -0.524073 -0.365556 -0.635308 -0.199735 -0.381457 0.239622 0.181210 0.299721 0.252767 0.227580 0.275377 0.298998 0.266244 0.229983 0.200555 0.291321 0.283588 0.279530 0.262632 0.378547 0.376750 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 S O O O O N N C C C C C C C 0.180344 -0.046474 -0.216678 -0.029279 -0.230700 0.009234 -0.032374 -0.224352 0.114790 -0.060932 0.066509 0.049081 0.239622 0.181210 0.00000 5.35609745e-01 1.03319974e-01 -2.36399606e-01 1.51263948e+02 -7.53226057e+00 1.21158232e+02 -5.40842117e+00 4.86989168e-01 9.61748428e+01 -4.2825 -0.0024 -0.0019 -0.0013 1.1775 11.3360 26.7513 30.0613 39.4981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5002 30.0128 39.4490 45.8380 58.4749 91.2063 93.4810 101.4590 157.6597 159.4712 208.7625 221.4626 235.7363 261.9541 284.5812 292.4957 311.8260 337.1968 397.7570 451.5902 476.0609 555.3110 576.6177 596.1969 612.2316 612.6939 655.1983 664.7598 710.0420 725.8551 757.9029 763.6317 772.3612 843.0875 922.3948 938.0339 997.5015 1007.0794 1040.5512 1044.1073 1074.3585 1106.7622 1114.4821 1126.6542 1129.8236 1185.1502 1199.8225 1220.5635 1240.0194 1258.9275 1276.3182 1293.9790 1303.8361 1325.1496 1331.1854 1372.0274 1392.1953 1450.5530 1452.7386 1485.4117 1641.1362 1644.5299 1655.8429 1660.2536 2874.2088 3001.2790 3014.1127 3029.1405 3039.1617 3066.3895 3078.7923 3115.0725 3449.7726 3470.0420 3496.9758 3512.3526 3578.9485 3599.1782 5.7932 8.2142 9.8679 7.1839 5.1116 5.8299 5.4691 1.9014 4.1738 3.5003 2.5899 1.7317 1.9186 2.3314 2.7985 2.3498 2.9683 3.6628 8.5576 4.4343 3.3826 3.6556 1.3745 2.9923 1.4792 1.2656 3.0577 1.5980 3.7810 4.7190 3.5761 1.7043 3.5210 2.2162 1.9644 1.5472 3.3049 2.3041 2.1442 1.8386 3.7848 1.4294 3.0132 2.1054 1.2321 1.3369 1.4280 1.3173 1.4462 1.4853 1.3393 1.5366 1.1801 1.5500 1.3854 1.4071 1.4327 1.0776 1.0872 1.0867 1.0957 1.1199 7.5997 8.2337 1.0716 1.0677 1.0768 1.0560 1.0869 1.0866 1.1024 1.1092 1.0451 1.0451 1.0639 1.0641 1.0976 1.0981 0.0024 0.0044 0.0090 0.0089 0.0103 0.0286 0.0282 0.0115 0.0611 0.0524 0.0665 0.0500 0.0628 0.0943 0.1335 0.1184 0.1701 0.2454 0.7977 0.5328 0.4517 0.6642 0.2693 0.6267 0.3267 0.2799 0.7734 0.4160 1.1231 1.4649 1.2103 0.5855 1.2375 0.9281 0.9847 0.8021 1.9375 1.3768 1.3679 1.1809 2.5739 1.0316 2.2051 1.5746 0.9267 1.1064 1.2112 1.1562 1.3102 1.3869 1.2854 1.5159 1.1820 1.6037 1.4465 1.5606 1.6360 1.3359 1.3519 1.4127 1.7387 1.7844 12.2768 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