Gaussian 09 GINC-KIMIK2019 CBGUSER 000139845 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.17199999999997 0 1 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3238.inp" -scrdir="/scratch/" chk=000139845.chk nprocshared=4 mem=7GB #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 000139845 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 12 7 8 13 14 15 16 17 18 7 9 11 19 10 20 10 21 22 23 24 25 1.8151 1.7821 1.524 1.524 1.0953 1.3949 1.3949 1.0963 1.0941 1.0961 1.0958 1.0959 1.096 1.3949 1.3949 1.4911 1.0878 1.3948 1.0872 1.3948 1.0867 1.0862 1.0954 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 1 1 7 2 2 2 13 13 14 2 2 2 16 16 17 7 7 9 3 3 6 3 3 10 6 6 10 8 8 9 6 6 6 23 23 24 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 12 5 12 12 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 9 11 11 6 19 19 10 20 20 10 21 21 9 22 22 23 24 25 24 25 25 101.7374 109.7118 109.715 108.9943 111.4113 109.0855 107.8704 120.0293 119.9729 119.9977 109.9953 112.6503 111.9676 106.3392 107.0965 108.4899 110.393 111.3647 111.8465 107.2691 107.4491 108.3251 120.0021 120.0341 119.9638 119.9938 120.6713 119.3314 120.0079 121.0468 118.9453 120.0023 120.723 119.2747 119.9963 120.0035 120.0003 111.0267 110.0815 111.288 108.7698 106.9683 108.6039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 20 20 6 6 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 4 5 12 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 6 19 6 19 10 20 10 20 3 19 3 19 10 21 10 21 23 24 25 23 24 25 9 22 9 22 8 22 8 22 58.6443 -178.6502 -60.7397 60.0062 -120.0056 176.064 -65.4965 57.11 54.3691 172.8086 -64.5848 -64.6079 53.8315 176.4381 178.5383 59.4927 -61.8774 -59.7686 -178.8143 59.8157 59.9309 -59.1147 179.5152 179.9869 0.6717 -0.0013 -179.3164 -179.984 0.0553 0.0042 -179.9565 -0.0023 179.322 -179.9382 -0.6139 0.0029 -179.8805 179.9389 0.0554 -33.957 86.5446 -152.9915 146.107 -93.3913 27.0726 -0.0036 179.9819 179.9579 -0.0566 0.0 -179.9855 179.8852 -0.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4589 LenP2D= 15420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00309 0.00437 0.00571 0.00811 0.01651 0.01909 0.02120 0.02152 0.02158 0.02159 0.02162 0.02204 0.02236 0.03727 0.04606 0.05544 0.05628 0.05710 0.05770 0.07145 0.07294 0.07766 0.14778 0.15672 0.15740 0.15999 0.16000 0.16000 0.16001 0.16014 0.16029 0.16062 0.16111 0.16185 0.16398 0.16877 0.18070 0.19535 0.21785 0.22208 0.22505 0.23666 0.25025 0.25995 0.26352 0.30379 0.30498 0.33920 0.34127 0.34149 0.34168 0.34192 0.34209 0.34222 0.34251 0.34329 0.34486 0.34849 0.35112 0.35171 0.35245 0.35688 0.42328 0.42540 0.46318 0.46430 0.46607 0.49350 RFO step: Lambda=-1.60744472D-08. 1 2 3 0.00248924 0.00000272 0.00000000 0.00000190 0.00000008 0.00000008 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 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 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 3.64726 3.48875 2.90175 2.90641 2.08806 2.67390 2.67349 2.09397 2.08636 2.08829 2.09058 2.08647 2.08952 2.68036 2.68294 2.87188 2.07293 2.67250 2.06854 2.66984 2.07286 2.07099 2.08674 2.09267 2.08672 1.75290 1.93353 1.85998 1.83366 1.97752 1.92704 1.92565 2.10143 2.08471 2.09645 1.92206 1.94281 1.93029 1.88693 1.89033 1.88995 1.91654 1.94658 1.93567 1.89194 1.88150 1.88982 2.06670 2.10592 2.11008 2.11129 2.08370 2.08807 2.08267 2.09004 2.11047 2.10769 2.08450 2.09099 2.10145 2.08801 2.09366 1.94824 1.93671 1.94529 1.87176 1.88597 1.87239 1.18291 -2.94186 -0.89817 1.18713 -1.99151 -3.09477 -1.00221 1.09964 1.09912 -3.09151 -0.98966 -1.07084 1.02172 3.12357 3.13450 1.03688 -1.07101 -1.01783 -3.11545 1.05985 1.15288 -0.94474 -3.05262 3.11698 -0.00727 0.01268 -3.11157 -3.10544 0.04176 -0.00079 -3.13677 -0.01127 3.11293 -3.11978 0.00442 -0.00185 -3.13975 3.10658 -0.03132 -0.56646 1.52033 -2.67722 2.60904 -1.58735 0.49828 -0.01224 -3.14140 3.12367 -0.00549 0.01365 -3.14042 -3.13165 -0.00253 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00023 -0.00006 0.00006 -0.00002 -0.00001 -0.00006 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00019 0.00008 0.00001 -0.00002 -0.00008 -0.00005 0.00007 -0.00026 0.00016 0.00010 -0.00007 0.00001 -0.00007 0.00006 0.00006 0.00001 0.00003 -0.00003 -0.00009 0.00004 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00004 -0.00008 0.00012 -0.00006 -0.00001 0.00007 0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00011 0.00006 0.00014 0.00284 0.00293 -0.00014 -0.00010 -0.00013 -0.00016 -0.00012 -0.00015 -0.00015 -0.00011 -0.00014 -0.00054 -0.00058 -0.00053 -0.00048 -0.00052 -0.00047 -0.00055 -0.00060 -0.00054 0.00005 0.00008 -0.00005 -0.00001 -0.00017 -0.00018 -0.00009 -0.00010 0.00010 0.00006 0.00014 0.00010 -0.00003 -0.00004 -0.00006 -0.00007 0.00088 0.00085 0.00082 0.00091 0.00089 0.00086 0.00017 0.00009 0.00017 0.00010 -0.00011 -0.00003 -0.00010 -0.00002 0.00005 0.00003 0.00009 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00015 -0.00007 -0.00004 0.00000 0.00005 0.00010 0.00000 0.00002 -0.00010 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00008 0.00002 0.00007 0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00009 -0.00018 0.00023 0.00038 0.00011 0.00005 0.00010 0.00017 0.00012 0.00017 0.00015 0.00009 0.00014 -0.00043 -0.00033 -0.00041 -0.00053 -0.00044 -0.00051 -0.00039 -0.00029 -0.00037 0.00003 -0.00009 -0.00011 -0.00024 0.00000 -0.00010 0.00015 0.00004 0.00003 0.00016 -0.00008 0.00004 0.00001 0.00002 0.00013 0.00014 0.00119 0.00122 0.00121 0.00107 0.00110 0.00108 -0.00011 -0.00013 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00004 -0.00005 0.00026 0.00003 0.00004 -0.00002 -0.00004 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00017 0.00000 0.00000 -0.00002 -0.00007 0.00010 -0.00001 -0.00030 0.00016 0.00014 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00010 -0.00004 0.00006 0.00009 -0.00002 0.00006 -0.00004 -0.00008 -0.00005 0.00013 -0.00008 0.00004 0.00004 0.00006 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00004 0.00307 0.00331 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00097 -0.00091 -0.00093 -0.00101 -0.00096 -0.00098 -0.00094 -0.00089 -0.00091 0.00008 -0.00001 -0.00016 -0.00025 -0.00017 -0.00028 0.00006 -0.00005 0.00014 0.00023 0.00005 0.00014 -0.00002 -0.00002 0.00007 0.00007 0.00206 0.00207 0.00203 0.00198 0.00199 0.00194 0.00006 -0.00003 0.00017 0.00008 -0.00008 0.00001 -0.00008 0.00002 3.64721 3.48901 2.90178 2.90645 2.08803 2.67386 2.67342 2.09396 2.08634 2.08828 2.09057 2.08647 2.08948 2.68037 2.68294 2.87183 2.07290 2.67254 2.06851 2.66980 2.07287 2.07099 2.08673 2.09267 2.08673 1.75273 1.93353 1.85998 1.83364 1.97745 1.92714 1.92565 2.10113 2.08487 2.09659 1.92209 1.94282 1.93024 1.88689 1.89034 1.88999 1.91657 1.94654 1.93557 1.89190 1.88156 1.88992 2.06668 2.10598 2.11004 2.11121 2.08365 2.08819 2.08259 2.09008 2.11051 2.10774 2.08447 2.09097 2.10143 2.08804 2.09365 1.94826 1.93667 1.94531 1.87177 1.88598 1.87237 1.18297 -2.94189 -0.89822 1.19019 -1.98820 -3.09480 -1.00226 1.09961 1.09913 -3.09151 -0.98964 -1.07084 1.02170 3.12357 3.13353 1.03596 -1.07194 -1.01884 -3.11641 1.05887 1.15194 -0.94563 -3.05353 3.11706 -0.00728 0.01252 -3.11182 -3.10561 0.04148 -0.00073 -3.13682 -0.01114 3.11316 -3.11973 0.00456 -0.00186 -3.13977 3.10665 -0.03126 -0.56439 1.52240 -2.67519 2.61102 -1.58537 0.50022 -0.01218 -3.14143 3.12385 -0.00541 0.01357 -3.14040 -3.13172 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.009582 0.002489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.118465e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 12 7 8 13 14 15 16 17 18 7 9 11 19 10 20 10 21 22 23 24 25 1.93 1.8462 1.5355 1.538 1.105 1.415 1.4147 1.1081 1.1041 1.1051 1.1063 1.1041 1.1057 1.4184 1.4197 1.5197 1.0969 1.4142 1.0946 1.4128 1.0969 1.0959 1.1043 1.1074 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 1 1 7 2 2 2 13 13 14 2 2 2 16 16 17 7 7 9 3 3 6 3 3 10 6 6 10 8 8 9 6 6 6 23 23 24 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 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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 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 3 3 3 2 2 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 20 20 6 6 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 4 5 12 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 6 19 6 19 10 20 10 20 3 19 3 19 10 21 10 21 23 24 25 23 24 25 9 22 9 22 8 22 8 67.7755 -168.5563 -51.4616 68.0173 -114.1051 -177.317 -57.4223 63.0048 62.9749 -177.1305 -56.7034 -61.3547 58.54 178.9671 179.5936 59.4086 -61.3643 -58.3173 -178.5023 60.7248 66.0554 -54.1296 -174.9025 178.5899 -0.4163 0.7267 -178.2796 -177.9288 2.3927 -0.0451 -179.7235 -0.6459 178.3579 -178.7504 0.2534 -0.1059 -179.8945 177.994 -1.7946 -32.4556 87.1086 -153.3933 149.4873 -90.9485 28.5496 -0.7013 -179.989 178.9733 -0.3143 0.7821 -179.9326 -179.4301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.815124 0.000000 1.782133 2.790477 0.000000 2.735573 1.524012 3.121361 0.000000 2.735600 1.523981 4.165755 2.518112 0.000000 4.058715 4.526163 2.416009 4.646668 6.003592 0.000000 2.758606 3.254283 1.394914 3.666585 4.683749 1.394941 0.000000 2.757820 3.857299 1.394891 3.766914 5.184100 2.789651 2.416014 0.000000 4.571893 5.251467 2.789760 5.102769 6.750105 1.394899 2.416098 2.415854 0.000000 4.058158 4.977393 2.416052 4.726261 6.401565 2.416000 2.789874 1.394815 1.394826 0.000000 5.253745 5.466072 3.781902 5.651897 6.880513 1.491135 2.500307 4.280785 2.499386 3.781268 0.000000 2.405955 1.095332 2.961859 2.148026 2.132310 4.155312 2.923962 4.208576 5.119194 5.140927 4.839742 0.000000 3.714734 2.160339 4.129335 1.096287 2.720192 5.373642 4.466544 4.804016 5.907903 5.657281 6.194708 2.512455 0.000000 3.008238 2.191815 2.722374 1.094134 3.483372 3.831406 3.095625 3.215045 4.195846 3.928585 4.836852 2.482657 1.753243 0.000000 2.924086 2.184948 3.469596 1.096150 2.830288 5.275949 4.327620 3.802059 5.500265 4.854190 6.432980 3.075645 1.763503 1.777465 0.000000 3.718121 2.164944 4.952991 2.768173 1.095756 6.546732 5.300653 5.977423 7.352329 7.105767 7.285061 2.468793 2.515059 3.746153 3.194777 0.000000 2.935926 2.177224 4.481331 3.478262 1.095876 6.270918 4.896088 5.616521 7.126475 6.848163 7.062524 2.478032 3.734158 4.336782 3.834841 1.764815 0.000000 2.964553 2.183304 4.517587 2.790629 1.095996 6.596320 5.295060 5.315397 7.166269 6.612614 7.620038 3.063683 3.064889 3.829096 2.660788 1.766951 1.776910 0.000000 2.905866 3.062629 2.162661 3.783863 4.343737 2.148429 1.087782 3.406281 3.397313 3.877560 2.696019 2.423770 4.428578 3.408515 4.605079 4.872273 4.401421 5.128410 0.000000 2.911085 4.128727 2.166139 3.952226 5.263983 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6.221881 4.833134 5.659173 7.111446 6.876901 6.995772 2.509359 3.846622 4.371019 3.830458 1.792781 0.000000 2.970294 2.191293 4.617463 2.843042 1.105726 6.748991 5.399892 5.459205 7.337704 6.788811 7.787902 3.104607 3.242518 3.839252 2.632657 1.787306 1.790956 0.000000 2.956891 3.281440 2.174566 4.216427 4.405282 2.180352 1.096949 3.441176 3.434982 3.914112 2.758619 2.581968 4.814883 3.948537 5.044004 5.024884 4.278866 5.181456 0.000000 2.940366 4.121402 2.176378 3.935525 5.333768 3.949305 3.441702 1.094623 3.449654 2.188415 5.468768 4.577257 4.978046 3.336399 3.874261 6.166368 5.801415 5.287328 4.340471 0.000000 5.764930 6.431251 3.919176 6.402204 7.920596 2.179333 3.433496 3.444495 1.096913 2.177119 2.761530 6.065771 7.051664 5.443533 6.997889 8.518844 8.170741 8.412561 4.344087 4.354104 0.000000 4.999961 5.950271 3.434550 5.646936 7.377974 3.452908 3.913381 2.175724 2.177951 1.095922 4.733987 6.030168 6.493442 4.703880 5.860350 8.092298 7.804350 7.548866 5.010010 2.518627 2.505302 0.000000 5.395757 5.411554 4.121398 5.970951 6.609522 2.183099 2.729697 4.896356 3.427215 4.612412 1.104257 4.506707 6.304925 5.427499 6.939399 6.979276 6.544526 7.489669 2.538438 5.969421 3.747426 5.561344 0.000000 5.780614 6.346417 4.339300 6.976066 7.557588 2.177206 3.065358 4.866459 3.096996 4.354611 1.107392 5.612069 7.520778 6.365539 7.805168 8.124386 7.402431 8.310973 3.156757 5.940522 3.215698 5.192166 1.780645 0.000000 6.257832 6.487561 4.619791 6.750944 7.856571 2.180978 3.434173 4.895404 2.716210 4.111684 1.104244 5.738871 7.154543 5.966763 7.628608 8.278342 7.928845 8.622888 3.767192 5.971698 2.504890 4.813282 1.787375 1.781052 0.000000 1.7092128 0.5206739 0.4703781 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4556 LenP2D= 15191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.55D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.618457422187 -786.705183547265 -0.086726125078 -786.882690642393 -0.177507095128 -786.880778244416 0.001912397977 -786.889183129471 -0.008404885054 -786.890391731065 -0.001208601594 -786.890405748187 -0.000014017121 -786.890408428684 -0.000002680497 -786.890456272852 -0.000047844168 -786.890456280777 -0.000000007926 -786.890456362669 -0.000000081892 -786.890456476579 -0.000000113910 -786.890456479812 -0.000000003233 -786.890456479921 -0.000000000110 -786.890456479941 -0.000000000020 -786.890456479940 0.000000000001 -786.890456480 16 7.844332683041e+02 -3.211622508611e+03 9.586209586166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30005229e-01 -5.23984728e-01 -6.10226655e-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 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011168108 0.022628113 0.036687254 0.009762233 -0.013373531 -0.023892093 -0.001161354 -0.002354738 -0.001865955 0.002191152 -0.003380208 -0.010152379 0.003790163 0.000156576 0.005537816 -0.005035947 -0.010328654 -0.003667253 0.001942235 -0.004287645 0.002209434 0.002697969 0.015640702 -0.000004934 -0.008474245 0.007516302 -0.003887497 -0.006344664 0.007147150 -0.000584273 -0.002857108 -0.007887825 -0.003469703 -0.004296530 -0.006003786 0.001139544 0.004534739 -0.004815306 -0.005023237 -0.006836468 0.001446353 0.000523375 0.001355984 0.005813943 0.001954441 0.001397418 -0.003761748 -0.005031896 0.001238899 -0.001188926 0.006288722 0.001824616 0.006114445 0.000172587 0.003468760 -0.004312563 0.002036290 0.005520888 0.003082845 0.000339636 -0.006080862 -0.002333196 -0.002221942 -0.002503882 0.005772930 -0.001841292 0.002778544 -0.005982139 0.001168065 -0.004353275 -0.004917550 0.005620708 -0.005727373 -0.000391543 -0.002035417 0.036687254 0.007663174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.901389734837 -786.901530089992 -0.000140355156 -786.901530340578 -0.000000250585 -786.901530766602 -0.000000426024 -786.901513479383 0.000017287219 -786.901513590716 -0.000000111333 -786.901513512927 0.000000077789 -786.901513677020 -0.000000164093 -786.901513678987 -0.000000001968 -786.901513679048 -0.000000000060 -786.901513679058 -0.000000000011 -786.901513679047 0.000000000011 -786.901513679 12 7.836348496314e+02 -3.177330598011e+03 9.420022372841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O 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 -88.066820 -9.932601 -9.930446 -9.918810 -9.907600 -9.905157 -9.905004 -9.904339 -9.894373 -9.890001 -9.884693 -7.667952 -5.691338 -5.686665 -5.676794 -0.782588 -0.735827 -0.702365 -0.683637 -0.624712 -0.619018 -0.615015 -0.542546 -0.521349 -0.499550 -0.452791 -0.414750 -0.411916 -0.397088 -0.385096 -0.374671 -0.367341 -0.364833 -0.343811 -0.340791 -0.337746 -0.319537 -0.305990 -0.304104 -0.302108 -0.288219 -0.266183 -0.225439 -0.217706 -0.182703 -0.045346 -0.036606 0.019684 0.035263 0.085570 0.098221 0.102241 0.109070 0.115740 0.118369 0.137640 0.144767 0.145537 0.155932 0.159463 0.164426 0.170523 0.182173 0.185058 0.189399 0.193099 0.213925 0.217880 0.231082 0.247069 0.249131 0.265031 0.273985 0.284529 0.292544 0.296992 0.310779 0.325281 0.328993 0.336579 0.343650 0.361027 0.362634 0.373713 0.380359 0.394948 0.405243 0.409016 0.419057 0.422970 0.430588 0.451828 0.463167 0.472564 0.491008 0.507288 0.523601 0.549392 0.591190 0.612433 0.636077 0.638973 0.658341 0.675756 0.730066 0.770381 0.788664 0.849781 0.877740 0.892942 0.917601 0.921250 0.962814 0.966893 0.984356 1.034853 1.037944 1.058127 1.078911 1.086072 1.092588 1.114722 1.116715 1.136729 1.145875 1.230604 1.255614 1.264092 1.282559 1.311281 1.464732 5.172348 5.189426 5.280342 7.476733 22.303125 22.493092 22.541839 22.553540 22.625122 22.628683 22.642938 22.662706 22.682993 22.782973 191.726739 121.096125 15.960123 15.956087 15.956608 15.955952 15.955119 15.954340 15.955313 15.956132 15.957033 15.957014 18.392614 17.452584 17.460117 17.472974 1.504744 1.532703 1.518670 1.616552 1.651685 1.368592 1.788514 1.433176 1.479281 1.549221 1.070959 1.267858 1.129541 1.151859 1.172552 0.933946 1.099118 1.265681 1.214475 1.094036 1.242012 1.039275 1.216164 1.147186 1.396346 1.549914 1.591324 1.286466 1.219613 1.847828 1.432393 1.410479 1.850767 2.211988 1.290374 1.123728 1.368482 1.009595 1.194659 1.130880 1.144038 1.158162 1.195606 1.016617 0.915435 1.136122 1.143716 0.913385 0.968363 1.313357 1.206038 1.218483 1.027482 1.189102 1.254965 1.437578 1.273972 1.403764 1.373911 1.463599 1.455963 1.365083 1.209100 1.339841 1.588757 1.382628 1.617759 1.790784 1.914669 1.695652 1.691949 1.725319 2.120202 2.129495 2.265311 2.261583 2.096133 2.162371 1.675830 1.961688 1.837449 1.902961 2.453874 2.335444 2.586747 2.741894 2.849203 2.328564 2.235343 2.300247 2.666660 2.581223 2.599778 2.782720 3.130614 2.879083 2.976711 3.091481 3.034258 3.056949 2.836372 2.975900 2.768407 2.649746 2.708835 2.788447 2.624381 2.742765 2.668767 2.596404 2.609498 2.578427 2.647381 2.672287 2.682507 2.937529 13.889474 13.838644 13.877272 29.757247 57.408244 57.413768 57.409925 57.407601 57.397275 57.396818 57.374450 57.387430 57.395336 57.382243 495.255249 7.836348496314D+02 PT1093.300S 2017-07-15T04:29:57.000+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 S C C C C C C C C C C H H H H H H H H H H H H H H 0.225948 -0.401318 -0.175580 -0.639051 -0.670384 0.473509 -0.381153 -0.287362 -0.426402 -0.204420 -0.814487 0.260092 0.209626 0.247353 0.228783 0.218537 0.233659 0.227214 0.253228 0.259244 0.240689 0.232901 0.224302 0.240326 0.224745 0.00000 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-0.14724 -0.37840 -0.30292 1.53497 0.07592 0.01395 -0.06013 0.40715 0.41905 0.12399 -0.50045 -0.26561 0.83201 -0.21290 0.28174 0.75619 -0.46826 0.45872 0.42699 0.50911 0.34452 -0.02448 0.08268 -0.31870 -0.01182 0.01095 -0.42505 0.31536 0.07867 0.20071 0.40929 -0.09770 0.09183 0.54607 -0.41672 0.09708 -0.05643 0.12211 0.37869 0.68018 -0.07924 0.21345 0.15684 0.06331 0.36140 -0.12348 0.10391 -0.36490 0.16802 -0.00368 0.32053 0.52412 -1.16245 0.53352 0.01536 -0.28039 0.34437 -0.11418 0.02596 -0.39590 -0.19798 2.08581 0.17122 0.84641 0.33033 -0.18114 0.38899 -0.50917 -0.02654 0.38567 -0.47199 0.53016 -0.21132 0.05413 0.00212 0.03428 0.06240 -0.07328 -0.05216 -0.00036 -0.00221 0.00400 -0.12850 -0.02434 -0.01840 0.08421 0.00130 -0.00567 -0.01437 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74105 1.22734 0.97799 1.00796 1.06842 0.88947 1.78905 1.80660 1.79952 0.21247 0.20996 0.21144 0.57860 0.80047 0.70477 0.32895 0.81064 0.68196 1.17447 0.81414 0.72054 0.69454 0.86270 0.87413 0.81932 0.10202 0.19502 0.09242 1.17446 0.81401 0.74312 0.61120 0.83779 0.92734 0.79469 0.03764 0.00264 0.21579 1.17427 0.81434 0.72660 0.66435 0.93105 0.90901 0.86294 0.22873 0.19461 0.11726 1.17425 0.81435 0.72471 0.68653 0.85979 0.92479 0.92227 0.12143 0.21794 0.21329 1.17444 0.81404 0.75998 0.37878 0.89531 0.89872 0.77200 -0.16094 -0.13842 0.15393 1.17439 0.81398 0.75164 0.54318 0.89846 0.92072 0.79224 0.05100 0.20509 0.22777 1.17442 0.81407 0.75497 0.53749 0.90450 0.92589 0.77470 0.02025 0.17006 0.20869 1.17440 0.81408 0.75225 0.55355 0.91691 0.90515 0.78708 0.20258 0.05355 0.23805 1.17443 0.81415 0.75723 0.50858 0.90114 0.92592 0.77474 0.02000 0.09426 0.23304 1.17420 0.81433 0.72365 0.73150 0.91861 0.88509 0.92697 0.22378 0.17245 0.23639 0.51457 0.22589 0.50874 0.28466 0.50934 0.24659 0.50799 0.27032 0.50841 0.27724 0.50921 0.25660 0.50823 0.26753 0.51452 0.23658 0.51374 0.23020 0.51594 0.25182 0.51577 0.25726 0.51009 0.26474 0.50669 0.25480 0.51004 0.26595 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 S C C C C C C C C C C H H H H H H H H H H H H H H 0.153328 -0.349286 -0.158666 -0.623153 -0.659356 0.452163 -0.378483 -0.285047 -0.397604 -0.203490 -0.806957 0.259540 0.206594 0.244078 0.221687 0.214351 0.234188 0.224244 0.248906 0.256061 0.232239 0.226973 0.225173 0.238509 0.224007 0.00000 -2.27006548e-01 -5.30698045e-01 -6.25758405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5770 -1.3489 -1.5905 2.1638 -66.3356 -69.6781 -79.0370 -1.3841 -1.4425 -2.1793 5.3480 2.0055 -7.3535 -1.3841 -1.4425 -2.1793 -55.9472 3.9346 -13.8087 -24.4897 -7.9588 -16.0131 -17.4698 -3.1507 -5.6460 2.9450 -2417.9889 -629.6877 -375.3943 -51.0202 12.1165 -59.6304 5.0191 -14.8581 18.0743 -514.9938 -488.9158 -173.1918 -3.9815 0.7579 -18.9488 0 -786.9015137 4.396E-9 1.239E-5 3.9761002,1.4910384,-5.4671385,-1.0290421,-1.0724753,-1.6202857 C01[X(C10H14S1)] -0.2270065 -0.530698 -0.6257584 @ 0.000013763 0.000004337 -0.000009156 -0.000012108 -0.000009964 0.000007089 -0.000057967 -0.000007301 -0.000012674 -0.000016720 0.000022251 0.000009097 0.000013024 0.000031495 -0.000000971 0.000000329 0.000000519 0.000008659 0.000035640 -0.000001717 0.000000385 0.000033984 -0.000001041 0.000009545 -0.000001628 -0.000006930 0.000014847 -0.000013593 -0.000006943 -0.000002992 0.000009066 0.000006586 0.000008213 0.000017862 0.000005001 0.000000557 -0.000005316 0.000005354 -0.000012485 0.000005389 -0.000005941 -0.000004298 0.000001000 -0.000004978 -0.000003624 0.000001529 -0.000003316 0.000002057 -0.000000019 0.000001210 -0.000007204 -0.000011844 -0.000006084 -0.000016936 -0.000003249 0.000005373 -0.000003526 -0.000011514 -0.000004349 -0.000007000 0.000000383 -0.000004589 0.000006089 -0.000006486 -0.000007501 0.000001673 0.000001894 -0.000003181 0.000012173 -0.000001872 0.000004170 0.000000425 0.000008451 -0.000012462 0.000000058 152.17199999999997 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000139845 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3847.inp" -scrdir="/scratch/" chk=000139845-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 000139845 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000056 0.155213 0.034445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.886710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.7919832264 146 332 146 45 45 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 25 25 25 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 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.930044 0.000000 1.846168 2.902411 0.000000 2.861141 1.535538 3.358210 0.000000 2.789895 1.538006 4.245271 2.567472 0.000000 4.167430 4.714442 2.465638 5.073760 6.115926 0.000000 2.838045 3.440423 1.414968 4.061412 4.771441 1.418388 0.000000 2.824496 3.922977 1.414747 3.909852 5.282387 2.854752 2.452056 0.000000 4.668058 5.389745 2.822278 5.439970 6.864800 1.419750 2.438010 2.453257 0.000000 4.142099 5.070269 2.441624 4.947604 6.516487 2.462436 2.817460 1.414223 1.412817 0.000000 5.383959 5.710422 3.858412 6.175837 7.013908 1.519730 2.553404 4.374188 2.557590 3.857643 0.000000 2.460547 1.104951 2.920821 2.182261 2.183421 4.181522 2.970674 4.116105 5.077686 5.055362 4.952104 0.000000 3.854580 2.180973 4.306113 1.108081 2.849402 5.716025 4.787637 4.893408 6.157931 5.803215 6.649883 2.534141 0.000000 3.031263 2.193007 2.886230 1.104054 3.526146 4.342381 3.555341 3.195765 4.537882 4.046515 5.503880 2.532031 1.790937 0.000000 3.072323 2.184718 3.834012 1.105074 2.806389 5.828625 4.799650 4.149875 6.025497 5.298636 7.050962 3.101471 1.793973 1.790460 0.000000 3.797905 2.177749 5.061498 2.807611 1.106287 6.717607 5.450398 6.081654 7.505676 7.236287 7.500690 2.560661 2.639755 3.831904 3.128330 0.000000 2.959935 2.197946 4.474161 3.527835 1.104114 6.221881 4.833134 5.659173 7.111445 6.876900 6.995771 2.509359 3.846622 4.371018 3.830457 1.792781 0.000000 2.970293 2.191293 4.617464 2.843042 1.105727 6.748991 5.399892 5.459205 7.337704 6.788810 7.787902 3.104607 3.242519 3.839253 2.632657 1.787307 1.790956 0.000000 2.956892 3.281440 2.174566 4.216427 4.405283 2.180352 1.096949 3.441176 3.434982 3.914112 2.758619 2.581969 4.814883 3.948537 5.044004 5.024884 4.278866 5.181457 0.000000 2.940366 4.121402 2.176378 3.935525 5.333769 3.949306 3.441702 1.094623 3.449654 2.188415 5.468768 4.577257 4.978047 3.336399 3.874261 6.166368 5.801414 5.287328 4.340471 0.000000 5.764930 6.431252 3.919176 6.402205 7.920597 2.179333 3.433496 3.444495 1.096913 2.177119 2.761530 6.065771 7.051665 5.443534 6.997889 8.518844 8.170741 8.412561 4.344087 4.354105 0.000000 4.999962 5.950271 3.434550 5.646936 7.377975 3.452908 3.913381 2.175723 2.177952 1.095922 4.733987 6.030168 6.493442 4.703880 5.860350 8.092298 7.804350 7.548866 5.010011 2.518628 2.505302 0.000000 5.395757 5.411554 4.121398 5.970950 6.609522 2.183099 2.729697 4.896356 3.427215 4.612412 1.104258 4.506708 6.304925 5.427499 6.939399 6.979275 6.544525 7.489669 2.538437 5.969421 3.747426 5.561345 0.000000 5.780614 6.346416 4.339300 6.976066 7.557587 2.177205 3.065358 4.866459 3.096996 4.354611 1.107392 5.612069 7.520778 6.365539 7.805168 8.124385 7.402430 8.310972 3.156756 5.940523 3.215698 5.192166 1.780645 0.000000 6.257833 6.487561 4.619792 6.750944 7.856571 2.180978 3.434173 4.895405 2.716209 4.111684 1.104244 5.738871 7.154543 5.966763 7.628607 8.278341 7.928845 8.622889 3.767192 5.971699 2.504890 4.813283 1.787376 1.781053 0.000000 C10H14S 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 0 152.17199999999997 AuxInfo=1/0/N:4,5,11,10,9,8,7,2,6,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:25SCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;;s3s6;s3;s6;s8s9;s6;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7092129 0.5206739 0.4703781 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= 4851 NPrTT= 23708 LenC2= 4556 LenP2D= 15191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.55D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.649620969932 -786.724189191485 -0.074568221553 -786.891062130112 -0.166872938627 -786.891917619312 -0.000855489200 -786.900630331758 -0.008712712447 -786.901364111314 -0.000733779555 -786.901387391408 -0.000023280094 -786.901391407991 -0.000004016583 -786.901507910937 -0.000116502946 -786.901508108958 -0.000000198021 -786.901508060881 0.000000048077 -786.901508158615 -0.000000097734 -786.901508163732 -0.000000005117 -786.901508163831 -0.000000000099 -786.901508163842 -0.000000000012 -786.901508163848 -0.000000000006 -786.901508164 16 7.836349487367e+02 -3.177330694251e+03 9.420022541237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178114. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.64D+02 6.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 4.19D+01 1.08D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.88D-01 6.62D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.16D-05 5.02D-04. 39 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 4.39D-09 7.19D-06. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 2.43D-13 4.98D-08. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 1.88D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.541 3.446 121.482 -7.180 -0.945 85.714 276.891 6.892 234.217 -26.100 0.816 145.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.100S 2017-07-15T04:33:40.000+02:00 -88.06683 -9.93260 -9.93045 -9.91880 -9.90760 -9.90515 -9.90499 -9.90434 -9.89437 -9.89000 -9.88469 -7.66796 -5.69134 -5.68667 -5.67680 -0.78258 -0.73583 -0.70237 -0.68364 -0.62471 -0.61902 -0.61502 -0.54254 -0.52135 -0.49955 -0.45279 -0.41475 -0.41191 -0.39709 -0.38510 -0.37467 -0.36734 -0.36483 -0.34381 -0.34079 -0.33775 -0.31953 -0.30599 -0.30411 -0.30211 -0.28822 -0.26618 -0.22544 -0.21770 -0.18271 -0.04534 -0.03661 0.01968 0.03526 0.08557 0.09823 0.10225 0.10907 0.11574 0.11837 0.13764 0.14477 0.14554 0.15594 0.15946 0.16442 0.17053 0.18217 0.18506 0.18940 0.19310 0.21393 0.21785 0.23109 0.24709 0.24914 0.26503 0.27400 0.28453 0.29254 0.29701 0.31082 0.32529 0.32899 0.33658 0.34367 0.36103 0.36263 0.37372 0.38038 0.39499 0.40535 0.40904 0.41906 0.42300 0.43057 0.45184 0.46319 0.47258 0.49101 0.50729 0.52359 0.54938 0.59119 0.61243 0.63605 0.63896 0.65833 0.67572 0.73005 0.77038 0.78866 0.84978 0.87773 0.89294 0.91760 0.92125 0.96282 0.96690 0.98435 1.03487 1.03792 1.05812 1.07891 1.08607 1.09261 1.11473 1.11672 1.13674 1.14590 1.23061 1.25563 1.26410 1.28257 1.31130 1.46473 5.17235 5.18942 5.28033 7.47673 22.30313 22.49309 22.54184 22.55354 22.62512 22.62868 22.64294 22.66271 22.68300 22.78298 191.72673 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 S C C C C C C C C C C H H H H H H H H H H H H H H 0.153341 -0.349202 -0.158763 -0.623192 -0.659347 0.452167 -0.378415 -0.285042 -0.397714 -0.203442 -0.806937 0.259531 0.206602 0.244089 0.221682 0.214351 0.234172 0.224243 0.248909 0.256068 0.232275 0.226947 0.225165 0.238507 0.224004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.153341 -0.089671 -0.158763 0.049181 0.013419 0.452167 -0.129506 -0.028974 -0.165440 0.023506 -0.119261 0.00000 -2.57063558e-01 4.47653215e-01 6.76988461e-01 1.68540584e+02 3.44588489e+00 1.21481828e+02 -7.18020251e+00 -9.44913733e-01 8.57136635e+01 -39.3471 -10.6443 -4.1904 -0.0030 -0.0027 -0.0020 7.6575 20.4516 44.7742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.1001 20.1272 44.7518 72.0217 188.8027 210.8764 212.0066 223.8690 248.7237 272.3131 331.6723 368.3429 385.4716 422.9313 445.7545 511.6346 532.0401 582.1231 669.7498 697.0850 791.1322 837.7433 882.3451 893.7284 917.6642 924.3097 951.3831 982.7572 985.7236 989.5396 1047.1134 1054.3584 1072.7859 1100.3897 1135.4547 1161.8585 1176.9454 1219.7697 1243.4003 1290.4406 1316.1041 1369.7096 1379.5732 1395.6393 1397.4824 1404.0208 1458.6596 1460.9106 1464.9803 1472.1033 1473.4608 1474.8612 1484.0719 1578.6660 1601.8694 2971.2501 2976.2236 2979.7912 3025.9314 3057.8737 3064.5106 3074.4603 3085.6144 3087.0063 3092.6563 3120.4604 3125.2647 3141.0458 3162.3313 1.0138 3.6353 2.9019 3.7231 3.8771 3.1487 1.0775 2.5864 1.3558 2.6922 2.8784 2.9971 2.8426 3.6195 3.5983 4.8718 4.0327 3.7465 6.8268 2.3373 1.3742 4.9446 2.6258 1.3247 1.3647 1.1570 1.3793 1.5409 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