Gaussian 09 GINC-KIMIK2021 CBGUSER 000245660 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 297.09359999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19453.inp" -scrdir="/scratch/" chk=000245660.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245660 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 11 12 4 5 7 10 17 18 8 9 11 19 20 12 21 22 13 14 23 24 25 26 15 27 16 28 17 29 17 30 31 32 33 1.7849 1.792 1.4519 1.4499 1.7306 1.7182 1.366 1.4515 1.4796 1.4768 1.5289 1.1241 1.1194 1.5336 1.1153 1.118 1.3995 1.4059 1.1082 1.1065 1.1149 1.1055 1.3943 1.0987 1.3867 1.0962 1.4048 1.0849 1.4147 1.0882 1.0937 1.0939 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 5 5 7 17 3 3 8 7 7 7 11 11 19 7 7 7 12 12 21 3 3 13 1 1 1 8 8 23 2 2 2 9 9 25 10 10 15 10 10 16 13 13 17 14 14 17 6 6 15 6 6 6 31 31 32 3 3 3 3 3 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 7 10 7 10 10 18 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 9 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 120.7739 108.6132 108.0668 105.06 110.2873 102.4767 118.4002 119.1228 118.2498 117.897 117.0368 108.5233 107.2454 109.4648 107.875 106.1508 113.916 109.6806 107.9698 109.9695 109.6732 105.254 119.9797 119.9962 120.0127 111.0523 107.1749 107.6048 110.3946 112.6939 107.6912 107.5811 108.313 108.1395 112.7846 113.1873 106.6615 120.8294 119.8043 119.3654 120.533 119.8607 119.6049 118.2892 120.0782 121.6314 118.5631 121.9598 119.4758 125.5221 112.7116 121.7663 110.2892 110.2768 101.6058 112.1636 111.034 110.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 5 5 10 10 4 4 5 5 7 7 18 18 17 17 17 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 14 14 3 3 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 15 16 31 32 33 11 19 20 11 19 20 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 6 16 6 16 6 15 6 15 111.5185 -43.6243 -19.0017 -174.1445 -134.2969 70.5604 10.6162 -168.1559 144.593 -34.1791 -103.9681 77.2598 -0.6722 179.3506 62.4617 -61.9659 -179.7258 -108.2145 16.2253 130.5042 47.0153 171.4551 -74.266 63.7944 -172.4679 -58.2783 -91.6547 32.083 146.2726 73.4043 -167.8661 -47.4089 -50.5585 68.1711 -171.3718 -165.6444 -46.9148 73.5423 -179.9741 -60.5945 60.6192 56.4446 175.8241 -62.9621 -58.8451 60.5345 -178.2518 -179.6802 -0.0378 -0.9083 178.7341 179.6803 0.1274 0.9086 -178.6443 0.3956 -179.9887 -179.2484 0.3673 -0.3983 -179.9711 179.1557 -0.4171 -179.8563 0.1189 0.5343 -179.4905 179.8618 -0.1163 -0.5545 179.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9655 LenP2D= 29785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.03D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00405 0.00460 0.00866 0.01002 0.01012 0.01260 0.01432 0.01829 0.01970 0.02017 0.02067 0.02082 0.02113 0.02123 0.02139 0.02142 0.02170 0.03806 0.04734 0.05273 0.05328 0.05396 0.05743 0.05873 0.06126 0.09817 0.09937 0.10072 0.10462 0.10618 0.10953 0.12773 0.13282 0.13424 0.15577 0.15942 0.15983 0.15997 0.16000 0.16000 0.16000 0.16013 0.16039 0.16109 0.16490 0.18343 0.19422 0.21865 0.21993 0.22151 0.22442 0.22638 0.23249 0.23940 0.24778 0.24954 0.25309 0.25903 0.26779 0.27049 0.27295 0.28965 0.29550 0.30082 0.30968 0.31563 0.31755 0.32056 0.32345 0.32607 0.32906 0.33178 0.33278 0.33826 0.33836 0.34103 0.34377 0.34564 0.35030 0.35405 0.36180 0.38786 0.40680 0.41882 0.42277 0.44614 0.44810 0.45938 0.48185 0.52269 0.53233 0.95395 RFO step: Lambda=-1.79612369D-06. 1 2 3 0.00257437 0.00000875 0.00000000 0.00000323 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.55962 3.58504 3.08443 3.07861 3.48753 3.54784 2.63405 2.77614 2.76708 2.77953 2.90185 2.09229 2.10374 2.92060 2.09284 2.09248 2.64970 2.66302 2.08166 2.08082 2.07512 2.07407 2.66948 2.06904 2.65324 2.06797 2.68292 2.06582 2.68890 2.06648 2.09133 2.09117 2.07699 2.13113 1.94250 1.85362 1.82601 1.90013 1.77975 2.05983 2.03776 2.02348 2.16709 2.05918 1.86639 1.88512 1.91452 1.86033 1.87044 2.01705 1.86623 1.90576 1.91576 1.89571 1.85681 2.06260 2.06955 2.15012 1.95057 1.84857 1.85038 1.91783 1.97484 1.91650 1.87494 1.85881 1.84696 1.95730 1.98858 1.92822 2.06890 2.09551 2.11851 2.06197 2.10694 2.11406 2.08464 2.08153 2.11701 2.09456 2.11872 2.06988 2.17199 2.00512 2.10605 1.93992 1.93895 1.83212 1.91876 1.91612 1.91624 2.03716 -0.76988 -0.29682 -3.10385 -2.27586 1.20029 0.18333 -2.91350 2.50765 -0.58918 -1.85229 1.33407 -0.01073 3.12327 1.07644 -1.06610 -3.13624 -1.88966 0.27637 2.28442 0.88703 3.05306 -1.22207 1.28307 -2.86190 -0.85965 -1.49631 0.64190 2.64416 1.11282 -3.12345 -0.97444 -1.02906 1.01785 -3.11632 -3.04851 -1.00160 1.14741 3.09993 -1.14664 1.06011 0.98826 3.02488 -1.05157 -1.03523 1.00140 -3.07505 -3.11184 0.00525 -0.01723 3.09987 3.11057 -0.00923 0.01613 -3.10367 0.00569 3.14069 -3.11106 0.02393 -0.00356 -3.13694 3.11614 -0.01723 3.13972 0.00613 0.00486 -3.12872 -3.14154 -0.00722 -0.00793 3.12638 -0.00006 0.00000 -0.00014 -0.00028 0.00055 0.00000 -0.00002 -0.00011 0.00001 -0.00007 -0.00013 0.00008 0.00008 0.00000 0.00002 0.00005 -0.00005 -0.00009 0.00003 0.00002 0.00006 0.00001 -0.00011 0.00002 -0.00009 0.00000 -0.00005 -0.00003 -0.00008 -0.00001 -0.00005 -0.00005 0.00000 -0.00013 0.00016 0.00007 -0.00003 0.00019 -0.00029 0.00004 -0.00016 0.00018 -0.00004 -0.00018 0.00007 0.00005 0.00004 0.00004 -0.00001 -0.00020 0.00013 0.00002 -0.00004 0.00011 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00005 0.00004 0.00000 0.00001 -0.00006 0.00002 0.00006 -0.00005 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00006 -0.00007 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00002 0.00007 -0.00007 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00008 0.00000 0.00008 -0.00001 0.00007 0.00001 -0.00003 0.00004 0.00002 -0.00001 0.00005 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00008 -0.00001 -0.00005 0.00037 -0.00028 -0.00002 -0.00011 0.00019 0.00023 0.00000 0.00008 -0.00006 0.00011 0.00004 -0.00001 0.00006 0.00003 0.00006 0.00004 0.00004 0.00001 -0.00009 0.00002 -0.00010 0.00001 0.00002 0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00012 0.00031 0.00009 -0.00009 0.00004 -0.00027 -0.00014 -0.00016 0.00020 -0.00014 0.00023 0.00000 -0.00031 0.00008 -0.00014 0.00014 0.00028 -0.00009 -0.00006 -0.00016 -0.00002 0.00002 0.00014 0.00000 -0.00013 0.00004 -0.00008 -0.00006 -0.00006 0.00012 0.00002 -0.00009 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-0.00472 0.00270 -0.00483 0.00260 -0.00164 -0.00205 -0.00160 -0.00201 -0.00266 -0.00307 -0.00006 0.00001 0.00011 0.00027 0.00018 0.00453 0.00442 0.00463 -0.00344 -0.00356 -0.00334 -0.00429 -0.00430 -0.00396 0.00390 0.00389 0.00423 0.00337 0.00284 0.00307 0.00354 0.00301 0.00324 0.00294 0.00241 0.00264 -0.00029 -0.00084 -0.00055 -0.00054 -0.00110 -0.00081 -0.00090 -0.00145 -0.00116 -0.00041 -0.00011 0.00003 0.00033 0.00046 0.00022 0.00000 -0.00024 -0.00004 0.00008 -0.00036 -0.00023 -0.00002 -0.00012 0.00022 0.00012 0.00011 0.00004 -0.00002 -0.00009 -0.00007 -0.00001 0.00003 0.00009 3.55920 3.58491 3.08462 3.07851 3.49026 3.54663 2.63404 2.77593 2.76785 2.77993 2.90145 2.09243 2.10384 2.92085 2.09290 2.09252 2.64980 2.66303 2.08178 2.08087 2.07524 2.07402 2.66914 2.06910 2.65293 2.06799 2.68289 2.06581 2.68876 2.06651 2.09129 2.09114 2.07701 2.13037 1.94391 1.85415 1.82547 1.90100 1.77800 2.05983 2.03618 2.02335 2.16630 2.05960 1.86612 1.88454 1.91438 1.86038 1.87098 2.01745 1.86640 1.90514 1.91544 1.89561 1.85729 2.06311 2.06953 2.14964 1.95082 1.84816 1.85028 1.91756 1.97521 1.91663 1.87475 1.85841 1.84717 1.95736 1.98880 1.92827 2.06925 2.09543 2.11825 2.06215 2.10679 2.11404 2.08461 2.08134 2.11722 2.09472 2.11841 2.07003 2.17221 2.00508 2.10587 1.93987 1.93890 1.83196 1.91870 1.91628 1.91641 2.03207 -0.76755 -0.30153 -3.10115 -2.28068 1.20289 0.18169 -2.91555 2.50605 -0.59118 -1.85495 1.33100 -0.01079 3.12328 1.07655 -1.06583 -3.13606 -1.88513 0.28079 2.28906 0.88359 3.04950 -1.22542 1.27878 -2.86620 -0.86360 -1.49241 0.64579 2.64839 1.11619 -3.12062 -0.97137 -1.02552 1.02086 -3.11308 -3.04557 -0.99919 1.15005 3.09964 -1.14748 1.05956 0.98771 3.02377 -1.05237 -1.03612 0.99994 -3.07621 -3.11226 0.00514 -0.01720 3.10020 3.11103 -0.00901 0.01613 -3.10390 0.00565 3.14077 -3.11142 0.02370 -0.00358 -3.13706 3.11637 -0.01711 3.13983 0.00617 0.00485 -3.12881 3.14157 -0.00723 -0.00791 3.12647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000077 0.008699 0.002576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.445519e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 11 12 4 5 7 10 17 18 8 9 11 19 20 12 21 22 13 14 23 24 25 26 15 27 16 28 17 29 17 30 31 32 33 1.8837 1.8971 1.6322 1.6291 1.8455 1.8774 1.3939 1.4691 1.4643 1.4709 1.5356 1.1072 1.1133 1.5455 1.1075 1.1073 1.4022 1.4092 1.1016 1.1011 1.0981 1.0975 1.4126 1.0949 1.404 1.0943 1.4197 1.0932 1.4229 1.0935 1.1067 1.1066 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 5 5 7 17 3 3 8 7 7 7 11 11 19 7 7 7 12 12 21 3 3 13 1 1 1 8 8 23 2 2 2 9 9 25 10 10 15 10 10 16 13 13 17 14 14 17 6 6 15 6 6 6 31 31 32 3 3 3 3 3 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 7 10 7 10 10 18 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 9 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 122.1047 111.2969 106.2047 104.6226 108.8697 101.972 118.0196 116.7551 115.9371 124.1649 117.9822 106.9364 108.0094 109.6939 106.5889 107.1681 115.5684 106.9273 109.1922 109.7648 108.6161 106.3873 118.178 118.5763 123.1926 111.7594 105.9154 106.019 109.8833 113.15 109.8071 107.426 106.5017 105.8232 112.1452 113.9375 110.4789 118.5395 120.0638 121.3814 118.1422 120.7188 121.1269 119.4408 119.2626 121.2955 120.0094 121.3937 118.5953 124.4457 114.8852 120.6677 111.1495 111.0936 104.9726 109.9371 109.7857 109.7925 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 5 5 10 10 4 4 5 5 7 7 18 18 17 17 17 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 14 14 3 3 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 15 16 31 32 33 11 19 20 11 19 20 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 6 16 6 16 6 15 6 116.7205 -44.111 -17.0063 -177.8378 -130.3969 68.7716 10.5039 -166.9314 143.678 -33.7572 -106.1283 76.4365 -0.6151 178.95 61.6754 -61.0832 -179.6936 -108.2694 15.8349 130.8878 50.8231 174.9275 -70.0197 73.5143 -163.975 -49.2541 -85.7324 36.7783 151.4993 63.7599 -178.9607 -55.8315 -58.9607 58.3188 -178.5521 -174.667 -57.3875 65.7416 177.6128 -65.6974 60.7396 56.6229 173.3126 -60.2503 -59.314 57.3757 -176.1872 -178.2955 0.3009 -0.9871 177.6093 178.2225 -0.5286 0.9242 -177.8269 0.3262 179.9483 -178.2508 1.3713 -0.204 -179.7332 178.5418 -0.9874 179.8928 0.3515 0.2786 -179.2627 180.0031 -0.4139 -0.4546 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.09359999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191033 0.000000 3.901309 4.922198 0.000000 3.857643 4.454973 1.451926 0.000000 3.914545 6.211098 1.449929 2.522822 0.000000 9.636937 8.068766 5.854998 6.484001 6.473156 0.000000 3.367306 4.062112 1.730615 2.589813 2.530078 6.451621 0.000000 2.735746 4.914739 2.770715 3.655294 2.864154 7.626346 1.479644 0.000000 3.945286 2.687614 2.755939 3.060015 3.892545 6.587335 1.476768 2.532771 0.000000 5.558113 5.366559 1.718242 2.570569 2.604280 4.137538 2.689281 3.934157 3.301312 0.000000 1.784946 4.730881 3.811691 4.238322 3.963713 8.986637 2.565861 1.528926 3.057116 5.186592 0.000000 3.648984 1.791999 3.303669 2.896067 4.501582 7.536761 2.523666 3.401420 1.533565 4.131859 3.343278 0.000000 6.376901 5.160386 2.704443 2.882702 3.812409 3.694386 3.620176 5.027457 3.736315 1.399467 6.112297 4.264664 0.000000 6.349580 6.424877 2.710019 3.862953 3.023417 3.595348 3.352943 4.298258 4.125972 1.405877 5.744677 5.242035 2.429658 0.000000 7.729181 6.050426 4.006076 4.270894 4.970525 2.463595 4.787646 6.166706 4.794879 2.429482 7.335457 5.429490 1.394255 2.817346 0.000000 7.698385 7.168332 4.001599 4.987088 4.377712 2.315023 4.578203 5.571888 5.101785 2.424895 7.020081 6.230421 2.810469 1.386660 2.463199 0.000000 8.292607 6.986605 4.495682 5.132306 5.178049 1.365970 5.161852 6.377629 5.369915 2.777476 7.713951 6.293058 2.402919 2.408311 1.404827 1.414669 0.000000 10.521096 8.384456 6.762663 7.141682 7.538114 1.451521 7.394703 8.681705 7.322456 5.072102 9.949845 8.083691 4.266974 4.824073 2.875715 3.665888 2.420511 0.000000 2.851394 5.882642 2.739413 3.755168 2.252104 7.744472 2.123612 1.124092 3.461234 3.994164 2.178671 4.247667 5.235665 4.214665 6.379832 5.552428 6.493303 8.880665 0.000000 3.696922 5.302288 3.545505 4.582517 3.614122 7.602017 2.103451 1.119408 2.889974 4.344754 2.154379 4.037309 5.462405 4.418383 6.435702 5.556830 6.457433 8.719496 1.793516 0.000000 4.236438 2.840464 3.706519 4.135876 4.659217 7.166557 2.129372 2.638413 1.115335 4.195218 2.960622 2.182681 4.689414 4.785268 5.613063 5.688234 6.040601 7.933874 3.720807 2.628895 0.000000 4.989306 2.859069 2.953657 3.282131 4.227856 5.643383 2.109397 3.387401 1.118016 2.878540 4.134648 2.180872 3.035662 3.672937 3.898650 4.413799 4.491194 6.298446 4.203635 3.589625 1.774847 0.000000 2.362720 5.656734 4.740242 5.278172 4.660240 9.776194 3.491294 2.178698 4.029454 6.076741 1.108228 4.398607 7.092638 6.466825 8.275639 7.730833 8.539762 10.810089 2.574163 2.409141 3.735718 5.075730 0.000000 2.367473 3.890668 4.232820 4.472030 4.702980 9.102497 2.804727 2.206170 2.715882 5.462199 1.106454 2.803467 6.197748 6.123794 7.380767 7.310635 7.857271 9.960602 3.120137 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8.585321 6.554183 4.992131 4.985709 6.139795 2.784357 5.839409 7.220015 5.602582 3.409454 8.375731 6.200166 2.168013 3.942415 1.093186 3.466873 2.196164 2.588736 7.383045 7.524372 6.323534 4.597601 9.322039 8.488973 5.753220 7.251222 2.517307 5.036177 0.000000 8.584244 8.265931 5.018624 6.207400 5.197292 2.551067 5.512971 6.252418 6.034510 3.419951 7.774810 7.368494 3.932896 2.183278 3.448065 1.093534 2.170237 4.018007 6.074467 6.101793 6.364400 5.394288 8.325911 8.194334 7.365676 8.150156 5.027141 2.539419 4.355933 0.000000 10.524592 7.956952 6.932977 7.205410 7.967439 2.134502 7.455809 8.748288 7.114916 5.153246 10.004149 7.923193 4.230867 5.143084 2.878692 4.106326 2.782202 1.106685 8.971631 8.788626 7.559883 6.034226 10.884561 10.037507 7.694864 8.994614 4.788220 6.155068 2.384275 4.527558 0.000000 10.707152 8.858872 6.911048 7.103915 7.736408 2.133745 7.844776 9.112536 7.768736 5.145887 10.410423 8.523207 4.225863 5.128702 2.877816 4.092275 2.777164 1.106602 9.135024 9.294342 8.390706 6.760419 11.272598 10.607948 8.112712 9.562457 4.774677 6.130569 2.388081 4.507262 1.812322 0.000000 11.694209 9.614199 7.927188 8.373179 8.688311 2.049511 8.584037 9.762093 8.468695 6.063010 11.132514 9.411646 5.365021 5.711157 3.959683 4.422830 3.324484 1.099098 9.832964 9.742550 8.894688 7.439275 11.928609 11.284777 9.181617 10.450334 6.078482 6.603342 3.682711 4.470280 1.804507 1.804515 0.000000 0.4611730 0.1622061 0.1348529 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9556 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2024.84091709404 -2024.82748316904 0.013433925006 -2025.17597871272 -0.348495543686 -2025.26265980762 -0.086681094902 -2025.35358267351 -0.090922865883 -2025.35910712109 -0.005524447582 -2025.35974148683 -0.000634365743 -2025.36012975728 -0.000388270449 -2025.36014471027 -0.000014952985 -2025.36014559877 -0.000000888506 -2025.36030990002 -0.000164301253 -2025.36031029784 -0.000000397818 -2025.36031007694 0.000000220904 -2025.36031040651 -0.000000329571 -2025.36031041653 -0.000000010024 -2025.36031041725 -0.000000000718 -2025.36031041736 -0.000000000110 -2025.36031041736 -0.000000000003 -2025.36031041733 0.000000000032 -2025.36031042 19 2.020249842702e+03 -8.416875101339e+03 2.554350173656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98441352e+00 -3.90621012e-01 -1.65920969e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014932866 -0.003830505 0.035230219 -0.003699824 -0.033972125 -0.017186575 0.028916273 -0.025508566 -0.104557649 -0.056405046 -0.127380173 0.114109943 -0.013466338 0.173402553 0.047829564 0.010486036 0.002610249 -0.004468880 -0.032760981 0.000536807 -0.040870355 0.012245609 0.014517684 -0.005365058 0.015064668 0.002855384 -0.001025682 0.058439995 -0.015019406 -0.013633632 0.004018311 0.001724459 -0.030881551 -0.004074111 0.018346947 0.026590333 -0.013475759 -0.010458260 0.006982940 -0.007901201 0.015263495 -0.003829457 0.004455641 -0.000630633 -0.000685593 -0.003141453 -0.001705921 0.002277523 0.000314697 0.009277164 -0.004260556 0.009447300 0.007801755 -0.006204989 -0.000846308 -0.009804239 -0.005314892 -0.002470989 -0.001938502 0.003501731 0.001716227 0.002765289 0.006113731 -0.005865181 -0.000804433 0.001122249 0.004638133 -0.001125582 0.000764900 0.001593691 0.003413266 -0.000246559 -0.001949071 0.002371280 -0.011426016 0.003808446 -0.000762688 -0.002027709 0.000057484 0.002549728 -0.000392978 -0.000925416 -0.000458425 0.000734000 0.001810898 -0.004807358 0.001250289 0.002365385 0.001153726 -0.001203300 -0.001550440 -0.008266639 -0.001754856 0.001373341 -0.004701464 0.006835271 0.002712848 -0.007414865 0.001993593 0.173402553 0.030377780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2025.43814355628 -2025.43816867978 -0.000025123500 -2025.43816177294 0.000006906843 -2025.43816936498 -0.000007592046 -2025.43837742165 -0.000208056670 -2025.43837652165 0.000000900000 -2025.43837764696 -0.000001125312 -2025.43837778447 -0.000000137507 -2025.43837790898 -0.000000124505 -2025.43837791067 -0.000000001698 -2025.43837791198 -0.000000001309 -2025.43837791194 0.000000000043 -2025.43837791202 -0.000000000080 -2025.43837791 13 2.018403602589e+03 -8.292449021273e+03 2.493619650496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691350 -100.686058 -88.310458 -18.820222 -18.772388 -18.769033 -14.045448 -9.998102 -9.971702 -9.967053 -9.964138 -9.960793 -9.959971 -9.951759 -9.945995 -9.945947 -9.938923 -9.935509 -9.169948 -9.164698 -7.900775 -6.995791 -6.990231 -6.982005 -6.981880 -6.977025 -6.976732 -5.920527 -5.919319 -5.917857 -0.997135 -0.982498 -0.886853 -0.861400 -0.814375 -0.777194 -0.766213 -0.729372 -0.715304 -0.697500 -0.679884 -0.656348 -0.621974 -0.588046 -0.584214 -0.563770 -0.537317 -0.510436 -0.494795 -0.469912 -0.461364 -0.446747 -0.436037 -0.432458 -0.428770 -0.420403 -0.415022 -0.412933 -0.402225 -0.391961 -0.387677 -0.380767 -0.372922 -0.367846 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0.877046 0.883057 0.903109 0.909905 0.920531 0.940957 0.946128 0.989435 0.995640 1.002246 1.020149 1.027812 1.044579 1.056551 1.070347 1.085015 1.095610 1.110621 1.131058 1.136205 1.158095 1.171667 1.201336 1.243087 1.262870 1.314481 1.330785 1.407074 1.441952 1.509696 1.557539 1.763607 5.068382 5.101390 5.155981 5.906468 5.908318 5.911873 5.913992 5.923217 5.936752 7.410569 8.627524 8.687158 22.246753 22.441660 22.490936 22.491102 22.501361 22.543006 22.577732 22.597240 22.612265 22.681687 22.746931 31.447737 41.444935 41.448331 41.532364 191.655506 217.496206 217.562151 137.017132 137.017164 121.098372 29.116301 29.118594 29.118440 22.048710 15.957295 15.958223 15.957897 15.953254 15.958765 15.958662 15.957389 15.953931 15.955469 15.954685 15.954592 21.398388 21.398359 18.408434 20.479739 20.480063 20.497641 20.497765 20.497238 20.497651 17.470414 17.476487 17.477984 2.543450 2.540824 2.835395 1.918480 1.576743 2.284726 2.476910 1.896538 1.641065 2.111484 2.118723 1.897513 2.266764 1.509870 1.758966 1.684131 1.600253 1.391409 1.523737 1.751609 1.519135 1.649016 1.181673 1.262099 1.238125 1.120163 1.531442 1.229757 1.892243 1.827310 1.448250 1.704214 1.450993 1.207431 1.559828 1.482172 1.735877 1.490664 1.514483 2.097807 2.102452 1.428019 2.202436 2.257257 2.252467 2.251725 2.232703 2.292851 2.330621 1.788769 1.956194 3.253288 2.126138 1.416085 2.454137 2.525084 2.686930 2.771460 2.831428 1.938638 1.198151 1.242261 1.647718 1.310395 1.411083 1.482022 1.310853 1.350524 1.438047 1.460670 1.467856 1.412118 1.463360 1.191871 1.609238 1.354488 1.475341 1.387473 1.033022 1.321474 1.551349 1.312048 1.134989 1.359521 1.554275 1.531692 1.489392 1.645818 1.370464 1.673749 1.365646 1.550329 1.822134 1.609090 1.665599 1.639760 1.947980 1.579138 2.113364 2.126680 1.974579 1.748589 2.117173 2.279844 1.533323 1.882091 2.003259 2.149791 1.860359 2.189095 2.085141 2.136258 1.879177 2.014638 2.285023 2.136474 2.471157 2.626448 2.703667 3.077983 2.730965 2.738313 2.289412 2.754906 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-1.09867 0.30430 0.63916 -0.86156 -0.65023 -0.08338 -0.74285 -0.46980 0.82131 -1.09405 0.26112 -0.20204 -0.17015 0.02997 0.05866 -0.04341 -0.35797 -0.02998 0.00547 0.03380 0.00133 0.00123 -0.00329 0.00345 -0.00353 -0.00106 -0.04649 -0.00236 -0.00286 -0.03343 0.00415 -0.09345 -0.08277 0.04179 0.00413 -0.00490 -0.02287 -0.00599 -0.05064 -0.05406 0.00027 -0.00140 -0.00862 -0.01132 -0.01021 -0.00057 -0.00073 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22403 0.97408 1.01228 1.08428 0.92860 1.80076 1.80232 1.78412 0.22780 0.22771 0.22904 0.89417 0.91369 0.68360 0.94890 0.96384 0.59121 0.74383 1.22405 0.97388 1.01253 1.07966 0.92933 1.80271 1.78700 1.79776 0.22784 0.22902 0.22819 0.91700 0.71757 0.85451 0.98595 0.67953 0.88317 0.74105 1.22735 0.97816 1.00467 1.14003 0.59181 1.79780 1.79681 1.79557 0.20955 0.20774 0.20983 0.70481 0.71157 0.67542 0.50811 0.26945 0.45598 1.13285 0.85889 0.97953 1.01233 1.22106 0.99704 1.04543 0.48742 0.38583 0.39834 1.13287 0.85888 0.98088 1.01591 1.24009 0.81774 1.20363 0.50451 0.28943 0.48437 1.13233 0.85935 0.94638 0.90101 1.03862 1.12228 1.26825 0.23964 0.29931 0.44993 1.15943 0.83097 0.81996 0.76406 1.11317 0.94625 0.93049 0.38450 0.12253 0.28507 1.17431 0.81430 0.73348 0.60314 0.82981 0.86200 0.94753 0.02988 0.12076 0.20780 1.17434 0.81426 0.73500 0.61095 0.93768 0.78616 0.90589 0.14645 0.05323 0.16251 1.17441 0.81393 0.74642 0.57244 0.78169 0.92625 0.87558 -0.01773 0.02693 0.16462 1.17448 0.81412 0.73580 0.76216 0.89330 0.96517 0.72728 0.12347 0.25956 0.10856 1.17450 0.81406 0.73933 0.77527 0.95291 0.71371 0.90925 0.21476 0.08932 0.19215 1.17439 0.81401 0.75357 0.56466 0.90935 0.90076 0.80097 0.03619 0.09021 0.20813 1.17439 0.81406 0.75631 0.53337 0.90118 0.92467 0.78554 0.00284 0.16197 0.14916 1.17431 0.81414 0.74727 0.53037 0.89765 0.91242 0.82680 0.04655 0.16295 0.21804 1.17435 0.81411 0.75191 0.54694 0.90893 0.89428 0.82106 0.07429 0.11657 0.22428 1.17450 0.81403 0.78105 0.31071 0.76904 0.93132 0.82005 -0.00819 -0.06986 0.13652 1.17435 0.81431 0.74908 0.69237 0.91289 0.76422 0.95780 0.19343 0.09232 0.18685 0.49983 0.20773 0.50726 0.26231 0.50796 0.24261 0.51072 0.23008 0.50868 0.21825 0.51211 0.22971 0.50485 0.18248 0.51223 0.20389 0.50552 0.20240 0.50842 0.21734 0.51344 0.23055 0.50933 0.22545 0.51115 0.26126 0.51097 0.25971 0.51214 0.23464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.034256 -0.073518 0.974281 -0.518732 -0.528299 -0.257111 -0.356430 -0.323008 -0.326457 -0.064530 -0.563899 -0.575257 -0.252252 -0.203498 -0.330505 -0.326730 0.340829 -0.537614 0.292437 0.230424 0.249437 0.259207 0.273067 0.258188 0.312679 0.283879 0.292078 0.274243 0.256001 0.265212 0.227596 0.229319 0.253222 0.00000 1.94194250e+00 -2.41092561e-01 -1.82845882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9359 -0.6128 -4.6475 6.8072 -112.9633 -132.2277 -135.2434 -18.4802 13.4720 -13.1681 13.8482 -5.4163 -8.4319 -18.4802 13.4720 -13.1681 283.9096 63.8095 13.4663 106.0050 -24.8178 -21.6087 49.6950 19.1587 2.9724 21.8894 -6805.3291 -2144.0620 -891.9751 -231.1047 85.9734 65.6864 -305.7627 -43.0202 -222.1910 -1462.3459 -1364.9801 -505.0153 -169.5474 -36.5763 42.4747 0 -2025.4383779 5.77E-9 1.181E-4 10.2957905,-4.0268622,-6.2689283,-13.7395412,10.0161002,-9.790162 C01 [X(C11H15Cl2N1O3S1)] 1.9419425 -0.2410926 -1.8284588 @ 0.000004877 0.000011499 -0.000052833 0.000015512 -0.000012231 0.000004783 0.000227230 0.000268677 0.000678870 0.000024382 0.000164031 -0.000019410 -0.000093009 -0.000298901 -0.000015218 0.000033766 -0.000051566 0.000015544 -0.000097454 -0.000231321 -0.000575825 -0.000140145 0.000055724 0.000143622 0.000025429 0.000073945 -0.000133788 0.000015785 -0.000087124 -0.000100897 0.000199789 -0.000043898 -0.000077540 -0.000072102 0.000145335 -0.000025758 0.000112438 0.000094734 -0.000047451 0.000015375 -0.000051083 0.000015740 -0.000040424 -0.000001547 0.000004027 0.000008770 -0.000081356 0.000027484 -0.000078462 -0.000007911 0.000034605 -0.000037978 -0.000016701 0.000013217 -0.000000457 0.000050876 0.000082501 0.000008585 0.000011567 -0.000072707 -0.000064844 -0.000050839 -0.000012765 0.000063937 0.000015837 0.000023318 -0.000046722 0.000033440 0.000070433 -0.000023489 -0.000053540 0.000054063 0.000008898 -0.000079478 0.000032033 -0.000002258 0.000031237 -0.000016302 0.000014841 -0.000039588 -0.000001581 0.000001579 0.000001811 0.000007622 -0.000038458 0.000017218 -0.000005498 -0.000032486 0.000022704 0.000012618 0.000008235 0.000049889 0.000010096 -0.000015591 0.000013973 -0.000050384 -0.000005552 0.000044587 -0.000022619 297.09359999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245660 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.09359999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20075.inp" -scrdir="/scratch/" chk=000245660-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 000245660 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000759 0.000142 0.071867 0.017354 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.267189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.9874394774 234 528 234 81 81 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.09359999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328412 0.000000 3.900231 5.143536 0.000000 3.946747 4.761841 1.632212 0.000000 4.006244 6.593388 1.629130 2.853878 0.000000 9.829139 8.325174 6.047382 6.706594 6.717831 0.000000 3.356196 4.170114 1.845521 2.873706 2.752825 6.702571 0.000000 2.837399 5.074537 2.825444 3.924927 2.958967 7.810519 1.464276 0.000000 3.977314 2.782774 2.818499 3.266563 4.100289 6.771784 1.470861 2.593554 0.000000 5.706981 5.606948 1.877438 2.810559 2.856088 4.170850 2.892780 4.070792 3.412919 0.000000 1.883668 5.008464 3.879365 4.519492 4.028100 9.225026 2.571410 1.535591 3.209313 5.372543 0.000000 3.622056 1.897121 3.472523 3.192338 4.811457 7.842399 2.552306 3.452964 1.545517 4.388850 3.455973 0.000000 6.493325 5.435251 2.824358 3.024087 4.046911 3.753315 3.816683 5.170662 3.869847 1.402161 6.324473 4.558830 0.000000 6.475450 6.619622 2.835785 4.099890 3.195657 3.674899 3.514714 4.380650 4.210098 1.409210 5.856008 5.444827 2.472934 0.000000 7.864758 6.332128 4.143364 4.424098 5.197247 2.489429 4.997594 6.317016 4.949467 2.419547 7.558618 5.737601 1.412626 2.849287 0.000000 7.840864 7.367239 4.141167 5.209263 4.556259 2.374185 4.762239 5.680299 5.212049 2.413216 7.162982 6.455946 2.839861 1.404031 2.470043 0.000000 8.451000 7.236961 4.657341 5.339457 5.398144 1.393880 5.380738 6.525361 5.523532 2.780378 7.917531 6.579018 2.445964 2.448331 1.419741 1.422904 0.000000 10.688579 8.640908 6.933219 7.306125 7.778969 1.469069 7.636416 8.866700 7.504243 5.091054 10.201074 8.390232 4.301531 4.900634 2.889832 3.727292 2.454584 0.000000 3.010486 6.023185 2.707598 3.956353 2.226357 7.824230 2.077148 1.107192 3.463780 4.036435 2.174815 4.290405 5.275690 4.206268 6.420248 5.566450 6.535429 8.956018 0.000000 3.798298 5.405119 3.617517 4.857343 3.710956 7.799151 2.095569 1.113253 2.943109 4.475186 2.138575 4.047503 5.607238 4.505765 6.590653 5.676049 6.612894 8.921618 1.786859 0.000000 4.388301 2.911663 3.744286 4.354051 4.827266 7.221523 2.082908 2.715801 1.107481 4.213331 3.202801 2.184662 4.735622 4.754968 5.661295 5.670783 6.068312 7.998804 3.741395 2.674337 0.000000 4.955155 2.919851 2.926241 3.325786 4.373039 5.826963 2.111951 3.442237 1.107291 2.892704 4.269638 2.169636 3.073790 3.728287 4.002395 4.517272 4.628515 6.472053 4.169249 3.689313 1.773290 0.000000 2.428921 6.011341 4.724126 5.478123 4.555885 9.978138 3.488496 2.173042 4.226298 6.198016 1.101569 4.539220 7.253542 6.512700 8.455102 7.820921 8.698181 11.034058 2.497841 2.446303 4.079196 5.265755 0.000000 2.430108 4.279275 4.417153 4.883064 4.878254 9.460046 2.877218 2.213596 2.982153 5.761885 1.101122 3.023918 6.556321 6.324069 7.751481 7.548188 8.183807 10.349852 3.115283 2.550106 2.748643 4.083589 1.802209 0.000000 3.760810 2.447114 3.188268 2.429569 4.610564 7.661910 2.900747 3.954223 2.207701 4.137145 4.046454 1.098104 4.121743 5.373038 5.371975 6.374213 6.372075 8.118371 4.583618 4.715511 3.110274 2.516834 5.141846 3.825690 0.000000 2.906578 2.437043 3.963300 3.711533 5.047460 8.821160 2.891302 3.336412 2.229289 5.180934 2.859550 1.097549 5.510218 6.168318 6.743643 7.283000 7.531511 9.433143 4.193409 3.979358 2.578721 3.115109 3.882036 2.299996 1.803822 0.000000 6.218982 4.945338 2.924060 2.515296 4.320303 4.670491 3.951645 5.356596 3.817268 2.168640 6.299937 4.124721 1.094888 3.454223 2.192053 3.934023 3.449403 4.983960 5.533749 5.939341 4.796882 3.096045 7.300918 6.459305 3.483012 5.083908 0.000000 6.194751 7.040581 2.952409 4.455819 2.810967 4.554270 3.431215 3.936822 4.408620 2.181498 5.454017 5.712677 3.457290 1.094324 3.943182 2.181136 3.448662 5.870578 3.588591 3.969295 4.833247 4.174312 5.956282 6.044975 5.749733 6.278122 4.344684 0.000000 8.585320 6.554183 4.992130 4.985708 6.139795 2.784358 5.839409 7.220015 5.602581 3.409454 8.375730 6.200165 2.168013 3.942415 1.093186 3.466873 2.196165 2.588737 7.383046 7.524373 6.323534 4.597602 9.322039 8.488973 5.753220 7.251222 2.517307 5.036177 0.000000 8.584244 8.265931 5.018624 6.207400 5.197292 2.551067 5.512971 6.252417 6.034510 3.419950 7.774810 7.368494 3.932896 2.183278 3.448066 1.093534 2.170237 4.018008 6.074467 6.101793 6.364400 5.394288 8.325911 8.194334 7.365677 8.150156 5.027141 2.539419 4.355933 0.000000 10.524592 7.956953 6.932977 7.205410 7.967439 2.134503 7.455809 8.748288 7.114917 5.153246 10.004150 7.923193 4.230867 5.143084 2.878693 4.106327 2.782203 1.106685 8.971632 8.788627 7.559884 6.034227 10.884562 10.037508 7.694865 8.994614 4.788221 6.155068 2.384275 4.527559 0.000000 10.707152 8.858873 6.911048 7.103915 7.736408 2.133746 7.844776 9.112536 7.768737 5.145887 10.410423 8.523207 4.225863 5.128702 2.877816 4.092275 2.777165 1.106602 9.135025 9.294343 8.390707 6.760420 11.272598 10.607949 8.112712 9.562457 4.774678 6.130570 2.388082 4.507263 1.812322 0.000000 11.694209 9.614199 7.927188 8.373178 8.688311 2.049511 8.584037 9.762093 8.468696 6.063010 11.132514 9.411646 5.365021 5.711157 3.959684 4.422831 3.324485 1.099098 9.832964 9.742550 8.894689 7.439276 11.928609 11.284778 9.181617 10.450335 6.078482 6.603342 3.682711 4.470281 1.804507 1.804515 0.000000 C11H15Cl2NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.09359999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,10,1,2,7,4,5,6,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:33ClClSO1O1ONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s7;s7;s3;s1s8;s2s9;s10;s10;s13;s14;s6s15s16;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611730 0.1622061 0.1348529 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= 11325 NPrTT= 55035 LenC2= 9556 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 220 220 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2024.86887088484 -2024.44602385774 0.422847027097 -2024.73288377199 -0.286859914252 -2024.61988314677 0.113000625220 -2025.36685597919 -0.746972832419 -2025.19811779023 0.168738188961 -2025.42580460417 -0.227686813945 -2025.43683825567 -0.011033651499 -2025.43810895674 -0.001270701071 -2025.43830327202 -0.000194315278 -2025.43831050870 -0.000007236681 -2025.43831770553 -0.000007196825 -2025.43831617390 0.000001531624 -2025.43831807170 -0.000001897800 -2025.43831819786 -0.000000126157 -2025.43831840182 -0.000000203963 -2025.43831840718 -0.000000005358 -2025.43831840870 -0.000000001522 -2025.43831840890 -0.000000000192 -2025.43831840888 0.000000000019 -2025.43831841 20 2.018403773510e+03 -8.292449475326e+03 2.493619943930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500020. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.77D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.88D+02 3.34D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.18D-01 9.90D-02. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.99D-04 1.77D-03. 79 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.67D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.05D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.795 -15.892 168.999 5.514 14.328 142.981 363.437 -35.817 349.132 31.394 55.912 323.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386.800S Thu Feb 1 04:50:06 2018 -100.69133 -100.68607 -88.31046 -18.82022 -18.77238 -18.76902 -14.04543 -9.99810 -9.97170 -9.96705 -9.96414 -9.96079 -9.95996 -9.95176 -9.94600 -9.94595 -9.93892 -9.93551 -9.16993 -9.16471 -7.90077 -6.99577 -6.99024 -6.98199 -6.98186 -6.97704 -6.97674 -5.92053 -5.91932 -5.91785 -0.99713 -0.98250 -0.88685 -0.86140 -0.81438 -0.77719 -0.76622 -0.72937 -0.71530 -0.69750 -0.67988 -0.65635 -0.62197 -0.58805 -0.58422 -0.56377 -0.53732 -0.51044 -0.49479 -0.46991 -0.46136 -0.44675 -0.43603 -0.43246 -0.42877 -0.42041 -0.41502 -0.41293 -0.40222 -0.39196 -0.38768 -0.38077 -0.37292 -0.36785 -0.35211 -0.34835 -0.34484 -0.33659 -0.31235 -0.30624 -0.26833 -0.26206 -0.25959 -0.25805 -0.25564 -0.25402 -0.25065 -0.24512 -0.24423 -0.22775 -0.21045 -0.09213 -0.07834 -0.07024 -0.03181 -0.02640 -0.01809 -0.00719 0.00830 0.02126 0.06841 0.07169 0.07458 0.07826 0.08606 0.09423 0.10859 0.11823 0.12408 0.13243 0.13619 0.14002 0.14529 0.14979 0.15276 0.16044 0.16997 0.17935 0.18558 0.19517 0.19835 0.20637 0.21215 0.21234 0.23655 0.24268 0.25529 0.26878 0.27170 0.27484 0.28389 0.28460 0.29660 0.30224 0.30592 0.32360 0.32634 0.33597 0.34056 0.34846 0.35483 0.35938 0.37159 0.37508 0.38392 0.39163 0.39695 0.39948 0.41502 0.42485 0.43317 0.44707 0.47094 0.47312 0.48921 0.50485 0.54999 0.56229 0.58812 0.58926 0.60102 0.60258 0.61776 0.63115 0.63629 0.65366 0.66303 0.69347 0.70095 0.71375 0.72028 0.72523 0.74105 0.75113 0.76100 0.76563 0.78111 0.79330 0.80536 0.81940 0.83688 0.86292 0.87705 0.88304 0.90311 0.90989 0.92055 0.94095 0.94613 0.98942 0.99564 1.00224 1.02017 1.02781 1.04459 1.05655 1.07034 1.08502 1.09561 1.11062 1.13105 1.13621 1.15809 1.17168 1.20133 1.24309 1.26287 1.31447 1.33079 1.40707 1.44193 1.50970 1.55755 1.76362 5.06837 5.10139 5.15598 5.90647 5.90832 5.91191 5.91401 5.92319 5.93674 7.41056 8.62753 8.68716 22.24675 22.44166 22.49094 22.49110 22.50136 22.54300 22.57773 22.59724 22.61227 22.68168 22.74693 31.44775 41.44494 41.44834 41.53237 191.65551 217.49621 217.56215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.034281 -0.073513 0.974454 -0.518760 -0.528384 -0.257138 -0.356480 -0.322991 -0.326509 -0.064776 -0.563936 -0.574989 -0.252022 -0.203535 -0.330574 -0.326729 0.340948 -0.537628 0.292434 0.230412 0.249427 0.259211 0.273071 0.258166 0.312622 0.283807 0.292002 0.274319 0.256012 0.265222 0.227580 0.229323 0.253231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O O N C C C C C C C C C C C -0.034281 -0.073513 0.974454 -0.518760 -0.528384 -0.257138 -0.356480 0.199855 0.182130 -0.064776 -0.032698 0.021441 0.039980 0.070784 -0.074561 -0.061507 0.340948 0.172506 0.00000 -1.94323443e+00 6.48280595e-01 -1.72495074e+00 2.37795424e+02 -1.58921663e+01 1.68999440e+02 5.51369492e+00 1.43283363e+01 1.42980575e+02 -10.3588 -5.3807 -0.0033 -0.0024 -0.0003 4.6953 18.0656 22.2302 31.3722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5392 22.0261 31.2701 41.6498 53.2344 66.2954 93.9602 107.4219 125.1425 137.0631 159.2705 187.7004 205.2767 214.5239 231.2763 233.8912 246.4167 263.6166 278.9971 319.0475 335.4555 364.6755 388.6126 416.4287 443.3913 452.0657 480.2242 518.3665 570.5065 595.0437 617.5444 623.1871 680.1104 716.9768 758.9101 762.8789 797.1562 816.6794 819.1040 836.0657 907.7091 933.6010 946.1934 954.3380 966.6655 979.0740 984.9255 996.9185 1022.5361 1048.8951 1055.9386 1109.4389 1112.7862 1127.0221 1155.8578 1170.8802 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