Gaussian 09 GINC-KIMIK2027 CBGUSER 000297476 EM64L-G09RevD.01 18-Apr-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 189.55479999999994 0 1 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5284.inp" -scrdir="/scratch/" chk=000297476.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 000297476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 8 4 4 7 6 8 9 7 14 12 10 11 15 13 16 13 17 18 19 20 21 1.7216 1.2217 1.2188 1.4976 1.468 1.4054 1.4044 1.3431 1.1051 1.4842 1.3956 1.3974 1.0905 1.3982 1.0908 1.3993 1.0902 1.1011 1.1062 1.1008 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 5 5 7 4 4 6 1 1 5 5 5 11 8 8 13 9 9 13 7 7 7 18 18 19 10 10 11 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 3 7 7 8 9 9 7 14 14 6 12 12 5 10 10 11 15 15 13 16 16 13 17 17 18 19 20 19 20 20 11 21 21 124.6866 117.4239 117.8893 119.8984 121.7187 118.3619 124.5203 114.7644 120.714 118.0399 114.4401 127.5169 119.0255 119.1062 121.8666 120.2711 119.5921 120.1341 118.8986 120.3836 120.7176 120.4021 119.7432 119.8547 111.581 111.9149 111.8621 106.3863 107.7992 106.9927 120.198 119.7441 120.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 9 9 6 6 9 9 6 6 8 8 5 5 14 14 4 4 4 6 6 6 1 1 5 5 5 5 15 15 8 8 16 16 9 9 17 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 7 14 7 14 1 10 1 10 11 15 11 15 4 12 4 12 18 19 20 18 19 20 13 16 13 16 13 17 13 17 11 21 11 21 10 21 10 21 13.7738 -166.824 -166.3437 13.0586 -126.2042 53.3951 55.4923 -124.9085 1.7146 -178.7605 -179.9253 -0.4004 178.3745 -1.0165 0.0458 -179.3452 -179.7452 0.9409 0.678 -178.6358 82.7816 -36.3054 -156.3609 -97.8836 143.0294 22.9739 179.9813 -0.1588 0.4568 -179.6833 0.2426 -179.7028 179.6303 -0.3151 -0.1574 179.7635 179.9832 -0.0959 -0.1869 179.8924 179.7585 -0.1622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 24606 LenC2= 4451 LenP2D= 15239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.29D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00403 0.00782 0.01482 0.01798 0.02045 0.02067 0.02100 0.02105 0.02111 0.02114 0.02129 0.02137 0.02165 0.03405 0.07266 0.07470 0.09524 0.15092 0.15751 0.15945 0.15996 0.16000 0.16003 0.16037 0.16107 0.18201 0.22023 0.22336 0.23151 0.24231 0.24586 0.25093 0.26724 0.30718 0.31451 0.32685 0.33186 0.33350 0.33583 0.34063 0.34337 0.34687 0.34746 0.34785 0.34938 0.36850 0.40685 0.41608 0.43643 0.45182 0.45729 0.45858 0.47876 0.59372 0.76258 0.95331 RFO step: Lambda=-6.57195475D-08. 1 2 0.00051007 0.00000026 0.00000024 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44898 2.44207 2.44604 2.83301 2.77301 2.69508 2.70049 2.58611 2.07462 2.84238 2.65620 2.66042 2.06615 2.67071 2.06644 2.67266 2.06856 2.09020 2.08241 2.08146 2.06883 2.15586 2.08736 2.03992 2.10566 2.14455 2.03135 2.22550 2.03685 2.02078 2.01585 1.99757 2.26887 2.09191 2.04817 2.14293 2.12347 2.07324 2.08535 2.08021 2.09337 2.10961 2.09606 2.09053 2.09653 1.95284 1.91986 1.92428 1.85828 1.89918 1.90786 2.09215 2.08665 2.10435 0.02306 3.12373 -3.12903 -0.02835 -2.65292 0.47675 0.55239 -2.60113 0.05806 -3.10392 3.13992 -0.02206 3.09657 0.00620 0.01616 -3.07420 -3.07915 0.11107 0.07427 -3.01870 1.40640 -0.65530 -2.76062 -1.78340 2.43808 0.33276 3.13370 -0.00814 0.01202 -3.12982 -0.00061 -3.12921 3.08941 -0.03919 0.00475 3.13677 -3.13660 -0.00458 -0.01028 3.14098 3.11827 -0.01365 0.00008 -0.00003 -0.00010 -0.00009 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00021 0.00001 -0.00005 -0.00024 0.00004 -0.00010 0.00006 0.00001 -0.00004 0.00002 -0.00007 0.00001 -0.00004 0.00005 -0.00005 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00003 0.00004 0.00011 -0.00006 -0.00005 -0.00016 -0.00003 0.00018 0.00011 -0.00005 -0.00005 -0.00017 -0.00003 0.00020 -0.00009 0.00012 -0.00003 -0.00017 0.00015 0.00002 0.00008 0.00000 -0.00008 0.00000 0.00002 0.00011 -0.00001 -0.00012 -0.00001 0.00004 0.00002 -0.00006 -0.00035 -0.00016 -0.00044 -0.00025 0.00036 0.00012 0.00041 0.00018 -0.00002 -0.00004 -0.00007 -0.00010 0.00002 0.00003 0.00007 0.00008 0.00005 -0.00018 0.00029 0.00006 0.00058 0.00058 0.00051 0.00081 0.00081 0.00074 0.00003 0.00004 0.00006 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00013 -0.00003 -0.00007 -0.00013 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00011 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00016 -0.00017 0.00002 -0.00007 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00019 0.00018 0.00018 0.00017 -0.00022 0.00019 -0.00038 0.00003 -0.00008 0.00001 0.00007 0.00016 0.00003 -0.00002 -0.00013 -0.00018 0.00009 0.00009 -0.00032 -0.00031 0.00047 0.00045 0.00051 0.00047 0.00045 0.00050 -0.00001 0.00000 -0.00009 -0.00009 0.00004 0.00000 0.00009 0.00005 -0.00001 0.00005 -0.00001 0.00004 0.00003 -0.00002 0.00007 0.00002 0.00034 -0.00003 -0.00012 -0.00037 0.00000 -0.00009 0.00006 0.00001 -0.00002 0.00003 -0.00009 0.00000 -0.00003 0.00006 -0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00015 -0.00006 -0.00008 -0.00014 -0.00007 0.00021 0.00012 0.00011 -0.00022 -0.00014 -0.00010 0.00024 -0.00009 0.00012 -0.00003 -0.00019 0.00016 0.00002 0.00010 -0.00001 -0.00009 0.00007 0.00001 0.00009 -0.00003 -0.00012 -0.00003 0.00002 0.00004 -0.00006 -0.00016 0.00002 -0.00026 -0.00008 0.00013 0.00031 0.00003 0.00021 -0.00010 -0.00004 0.00000 0.00006 0.00005 0.00001 -0.00006 -0.00010 0.00014 -0.00008 -0.00003 -0.00026 0.00106 0.00104 0.00101 0.00128 0.00126 0.00124 0.00003 0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00007 0.00003 0.00000 0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00005 0.00000 3.44931 2.44205 2.44592 2.83264 2.77301 2.69499 2.70055 2.58612 2.07460 2.84240 2.65611 2.66042 2.06612 2.67077 2.06639 2.67260 2.06856 2.09021 2.08240 2.08147 2.06882 2.15586 2.08728 2.03999 2.10580 2.14449 2.03126 2.22536 2.03678 2.02099 2.01597 1.99768 2.26865 2.09177 2.04807 2.14318 2.12338 2.07336 2.08532 2.08002 2.09353 2.10963 2.09615 2.09052 2.09644 1.95291 1.91987 1.92437 1.85826 1.89906 1.90783 2.09217 2.08669 2.10429 0.02289 3.12375 -3.12928 -0.02843 -2.65278 0.47706 0.55242 -2.60092 0.05796 -3.10396 3.13992 -0.02200 3.09662 0.00621 0.01611 -3.07430 -3.07901 0.11098 0.07424 -3.01895 1.40746 -0.65426 -2.75961 -1.78213 2.43934 0.33399 3.13373 -0.00810 0.01198 -3.12984 -0.00058 -3.12923 3.08948 -0.03917 0.00475 3.13682 -3.13660 -0.00454 -0.01028 3.14094 3.11832 -0.01365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.003238 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.261292e-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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 8 4 4 7 6 8 9 7 14 12 10 11 15 13 16 13 17 18 19 20 21 1.8251 1.2923 1.2944 1.4992 1.4674 1.4262 1.429 1.3685 1.0978 1.5041 1.4056 1.4078 1.0934 1.4133 1.0935 1.4143 1.0946 1.1061 1.102 1.1015 1.0948 -DE/DX = 0.0001|-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 = 0.0|-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 2 2 3 6 6 8 5 5 7 4 4 6 1 1 5 5 5 11 8 8 13 9 9 13 7 7 7 18 18 19 10 10 11 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 3 7 7 8 9 9 7 14 14 6 12 12 5 10 10 11 15 15 13 16 16 13 17 17 18 19 20 19 20 20 11 21 21 123.5214 119.597 116.8787 120.6452 122.8735 116.3875 127.5119 116.7026 115.7823 115.4996 114.4523 129.9967 119.8576 117.3515 122.7811 121.666 118.7881 119.4815 119.1872 119.9411 120.8717 120.0952 119.7784 120.1222 111.8895 110.0 110.2532 106.4718 108.8151 109.3122 119.8711 119.5562 120.5705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 9 9 6 6 9 9 6 6 8 8 5 5 14 14 4 4 4 6 6 6 1 1 5 5 5 5 15 15 8 8 16 16 9 9 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 6 12 6 12 7 14 7 14 1 10 1 10 11 15 11 15 4 12 4 12 18 19 20 18 19 20 13 16 13 16 13 17 13 17 11 21 11 21 10 21 10 1.321 178.9767 -179.28 -1.6243 -152.001 27.3158 31.6496 -149.0337 3.3265 -177.8417 179.9042 -1.264 177.4204 0.3555 0.9262 -176.1387 -176.4223 6.3636 4.2555 -172.9585 80.5808 -37.5459 -158.172 -102.1815 139.6918 19.0657 179.5478 -0.4662 0.6886 -179.3255 -0.0349 -179.2906 177.0101 -2.2456 0.272 179.7234 -179.7138 -0.2624 -0.5892 179.9651 178.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.55479999999994 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873693 0.000000 5.795891 2.161691 0.000000 4.850727 1.221735 1.218800 0.000000 2.699443 4.168673 4.806707 3.833634 0.000000 2.981856 2.707269 3.511813 2.436791 1.468028 0.000000 4.010524 2.328267 2.331498 1.497600 2.488755 1.343134 0.000000 1.721618 5.045504 5.789007 4.820887 1.405386 2.487372 3.589567 0.000000 3.996218 5.019154 5.429401 4.569199 1.404385 2.509034 3.155971 2.413001 0.000000 2.692436 6.408158 7.070151 6.141632 2.448231 3.781563 4.819726 1.395613 2.809795 0.000000 4.498172 6.381272 6.773887 5.939788 2.429692 3.785045 4.497081 2.776555 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97455 1.00943 1.09009 0.92393 1.80143 1.78565 1.80182 0.22682 0.22807 0.22741 0.91335 0.71304 0.91141 0.88905 0.57008 0.94362 1.13260 0.85894 0.98144 0.90947 1.35925 1.03843 0.95271 0.42693 0.33278 0.19751 1.13260 0.85894 0.98197 0.91086 1.14296 1.07632 1.13037 0.29588 0.35691 0.30119 1.15952 0.83056 0.90434 0.55479 1.02728 0.98104 0.96998 0.18194 0.26953 0.06430 1.17430 0.81389 0.75472 0.37541 0.90578 0.91995 0.80230 -0.13297 -0.26909 0.19594 1.17436 0.81395 0.75104 0.58388 0.91306 0.81163 0.89678 0.03722 0.21569 0.16553 1.17446 0.81398 0.77312 0.32672 0.79767 0.84744 0.90552 -0.04213 0.13147 -0.06264 1.17435 0.81381 0.74694 0.68466 0.94876 0.81254 0.84034 0.11272 -0.02376 0.25665 1.17437 0.81399 0.75544 0.53560 0.93672 0.92531 0.76094 0.09403 0.12356 0.23032 1.17435 0.81405 0.75356 0.50914 0.91003 0.94516 0.77492 0.03539 0.09054 0.22064 1.17437 0.81414 0.75540 0.51058 0.91781 0.94366 0.76348 -0.00798 0.12837 0.23984 1.17412 0.81434 0.72192 0.71824 0.96013 0.91537 0.88642 0.23242 0.20417 0.16461 1.17440 0.81414 0.75748 0.52391 0.94736 0.91437 0.75531 0.14100 -0.04197 0.23147 0.49984 0.20475 0.51670 0.22955 0.51300 0.22686 0.51710 0.24280 0.50811 0.24381 0.50104 0.22503 0.50661 0.24473 0.51675 0.24143 -5.1908 -2.3407 -1.2575 5.8313 -91.2111 -77.8277 -84.6539 -1.8010 -1.3268 0.4040 -6.6469 6.7366 -0.0897 -1.8010 -1.3268 0.4040 -105.3230 -78.3069 -6.2847 5.9308 -31.6158 -8.6070 10.9034 -21.9026 -2.4282 -3.3765 -2902.0768 -886.3335 -304.3557 19.4089 78.8006 68.2626 -94.4216 37.5504 -97.3636 -570.6506 -566.1816 -211.7604 -42.2839 18.2948 7.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723081 0.000000 6.281005 2.278810 0.000000 5.048394 1.292290 1.294388 0.000000 2.820775 4.181040 4.913411 3.844876 0.000000 3.100466 2.728989 3.585857 2.426272 1.467415 0.000000 4.353173 2.414791 2.382761 1.499165 2.543972 1.368512 0.000000 1.825120 4.977096 6.064323 4.905893 1.426175 2.514111 3.768677 0.000000 4.125200 5.164412 5.436381 4.579918 1.429038 2.543991 3.140848 2.426461 0.000000 2.768411 6.364826 7.349559 6.236008 2.486045 3.819347 4.995597 1.405599 2.824176 0.000000 4.627677 6.510575 6.834599 5.978111 2.477184 3.833278 4.532796 2.803146 1.407832 2.447175 0.000000 5.460824 3.719105 2.715702 2.525205 3.231402 2.604085 1.504120 4.553427 3.241613 5.548924 4.522508 0.000000 4.093286 7.026052 7.680506 6.688799 2.867230 4.333659 5.303002 2.431165 2.445223 1.413279 1.414313 5.532766 0.000000 2.697586 2.261981 3.806723 2.519417 2.192348 1.097842 2.094048 2.748216 3.450936 4.131877 4.627698 3.532385 4.902679 0.000000 4.995725 5.061889 4.951826 4.291478 2.177719 2.765698 2.899205 3.420289 1.093361 3.916535 2.166220 2.668489 3.432054 3.766520 0.000000 2.870090 7.070364 8.223336 7.068911 3.467792 4.683028 5.915261 2.169281 3.917602 1.093512 3.444278 6.546878 2.186117 4.821420 5.009895 0.000000 5.722167 7.311930 7.404249 6.672235 3.462957 4.711936 5.222060 3.897643 2.170471 3.440080 1.094635 4.961897 2.179995 5.572074 2.489848 4.352667 0.000000 6.230426 4.172779 2.969838 2.982270 3.766679 3.228734 2.174008 5.174513 3.467209 6.080449 4.696755 1.106087 5.878747 4.137956 2.599623 7.131920 4.946370 0.000000 6.086262 3.893723 2.392251 2.636599 4.159559 3.383509 2.147205 5.386308 4.280777 6.422827 5.519411 1.101964 6.476258 4.166772 3.742944 7.370714 5.943991 1.768886 0.000000 5.256840 4.524586 3.764838 3.439239 2.912871 2.786465 2.150027 4.136192 2.696712 4.937896 3.800026 1.101462 4.795623 3.834512 2.269605 5.937355 4.207570 1.795130 1.797323 0.000000 4.941301 8.116200 8.755034 7.779656 3.961991 5.428286 6.382469 3.422434 3.440210 2.173087 2.184901 6.532531 1.094775 5.975423 4.339398 2.514447 2.520487 6.834625 7.463980 5.735760 0.000000 1.1282198 0.4200176 0.3164249 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 24606 LenC2= 4428 LenP2D= 15078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.81D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1011.75284589795 -1011.74888366768 0.003962230270 -1012.07847140455 -0.329587736869 -1012.05379542866 0.024675975892 -1012.07698554951 -0.023190120847 -1012.11059939486 -0.033613845351 -1012.11319074820 -0.002591353338 -1012.11329202669 -0.000101278495 -1012.11333577386 -0.000043747164 -1012.11333642749 -0.000000653637 -1012.11340877055 -0.000072343060 -1012.11340888132 -0.000000110770 -1012.11340883463 0.000000046695 -1012.11340894486 -0.000000110231 -1012.11340894711 -0.000000002255 -1012.11340894764 -0.000000000522 -1012.11340894773 -0.000000000090 -1012.11340894775 -0.000000000026 -1012.11340894772 0.000000000036 -1012.11340895 19 1.009185526478e+03 -4.054359702656e+03 1.196613573816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04220447e+00 -9.20891064e-01 -4.94749085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014717218 0.045017116 0.004647725 0.014262962 0.033519346 0.087982343 0.067264529 -0.014418181 -0.069177341 -0.069719115 -0.013694278 -0.009004562 0.007755669 -0.001036286 -0.001286219 -0.006850437 0.010392157 0.018668791 0.003233768 -0.007173171 -0.009065301 -0.012549249 -0.025630918 -0.000771631 0.001497775 -0.007394278 -0.002322377 -0.006612117 0.004961783 -0.000037849 -0.003501451 -0.012156897 -0.001172288 0.000052945 -0.003073789 -0.017824246 -0.010654674 -0.001914663 -0.001518168 0.005032373 -0.001239827 -0.006038091 0.002181822 -0.001737036 0.000659904 -0.000846564 0.002168974 -0.000127296 -0.001163771 -0.003114205 -0.000165388 0.000880501 -0.003412925 0.000478691 0.000343963 0.000328817 0.003808498 -0.002182857 -0.000220676 0.002698359 -0.003143289 -0.000171063 -0.000433553 0.087982343 0.021225052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.13551907582 -1012.13553628309 -0.000017207275 -1012.13553328286 0.000003000228 -1012.13553642916 -0.000003146295 -1012.13553648474 -0.000000055578 -1012.13553650807 -0.000000023337 -1012.13553650866 -0.000000000590 -1012.13553650868 -0.000000000021 -1012.13553650871 -0.000000000029 -1012.13553651 9 1.008256490275e+03 -4.014911174344e+03 1.177526188485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722487 -18.797373 -18.795612 -14.204791 -9.992254 -9.983080 -9.961454 -9.947829 -9.943255 -9.943144 -9.942820 -9.938204 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97486 1.00987 1.09107 0.93036 1.80184 1.78438 1.80112 0.22714 0.22874 0.22778 0.91401 0.68950 0.89882 0.92459 0.61250 0.94566 1.13276 0.85883 0.99021 0.93383 1.36281 0.96929 0.95569 0.45048 0.28895 0.27231 1.13277 0.85883 0.99070 0.93581 1.07801 1.10013 1.10650 0.29364 0.35847 0.35873 1.15970 0.83050 0.89902 0.63470 0.99538 0.95305 0.95277 0.16596 0.19617 0.17135 1.17435 0.81390 0.75468 0.41677 0.90497 0.90081 0.80123 -0.14403 -0.29362 0.18094 1.17437 0.81393 0.75360 0.60540 0.90772 0.85973 0.84416 0.00412 0.20131 0.17482 1.17449 0.81399 0.76958 0.35759 0.79672 0.85764 0.86950 -0.05198 0.06700 0.01789 1.17451 0.81381 0.74472 0.72444 0.94210 0.76742 0.81620 0.10124 -0.01654 0.24117 1.17440 0.81399 0.75518 0.56220 0.93761 0.91059 0.75742 0.08558 0.11497 0.23509 1.17438 0.81407 0.75420 0.52798 0.91048 0.92981 0.77680 0.03554 0.09218 0.21789 1.17440 0.81414 0.75499 0.52780 0.91384 0.93154 0.76536 -0.00524 0.13430 0.23669 1.17415 0.81432 0.72370 0.72044 0.95998 0.90129 0.88692 0.22706 0.19015 0.17858 1.17443 0.81414 0.75866 0.53557 0.94784 0.89688 0.75236 0.13797 -0.02092 0.21956 0.49974 0.20794 0.51639 0.22141 0.51067 0.22642 0.51433 0.24564 0.50502 0.24349 0.50234 0.22417 0.50774 0.24842 0.51396 0.24294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N C C C C C C C C C H H H H H H H H -0.030066 -0.215164 -0.213591 0.041389 0.489999 -0.339162 0.327575 -0.309077 -0.347026 -0.233333 -0.247821 -0.776593 -0.216494 0.292324 0.262201 0.262909 0.240022 0.251484 0.273493 0.243833 0.243097 0.00000 -2.32587931e+00 -1.15066091e+00 -6.28980847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9118 -2.9247 -1.5987 6.7867 -91.2257 -79.8674 -84.2053 -1.4521 -2.5775 0.5651 -6.1262 5.2321 0.8941 -1.4521 -2.5775 0.5651 -117.0593 -90.8050 -17.6532 4.5005 -34.9070 -10.5173 18.9267 -27.0260 -9.8062 -8.4252 -3041.3280 -990.5643 -314.1754 69.2373 80.0958 98.3379 -171.4995 76.5054 -183.9614 -630.0856 -567.3115 -228.1515 -68.3647 28.3502 19.5986 0 -1012.1355365 8.063E-9 3.661E-5 -4.5546869,3.8899254,0.6647615,-1.0795983,-1.9163346,0.4201051 C01 [X(C9H8Cl1N1O2)] -2.3258793 -1.1506609 -0.6289808 @ 0.000027502 0.000070944 0.000017981 -0.000008996 -0.000030317 -0.000019686 -0.000076462 0.000028336 0.000048515 0.000004503 -0.000038038 -0.000071561 0.000010074 0.000066831 0.000023757 0.000011909 -0.000011374 -0.000019161 0.000108891 0.000038531 0.000042506 -0.000051239 -0.000153318 -0.000048773 0.000014331 -0.000025131 -0.000004446 0.000013761 0.000079887 0.000022149 -0.000007970 0.000029727 0.000010431 -0.000030014 0.000000414 0.000018488 0.000010362 -0.000029245 -0.000005618 -0.000011357 -0.000005378 0.000006596 -0.000009370 -0.000000319 -0.000001886 0.000003684 -0.000008268 -0.000001358 -0.000006964 0.000003360 0.000001321 -0.000005470 -0.000006808 -0.000007592 0.000000192 -0.000005219 -0.000004886 0.000002502 -0.000004922 -0.000006236 0.000000129 0.000000311 -0.000000542 189.55479999999994 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297476 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5964.inp" -scrdir="/scratch/" chk=000297476-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 000297476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000045 0.018639 0.006749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.864048e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.9929668722 154 356 154 51 51 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 21 21 21 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 0 189.55479999999994 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723081 0.000000 6.281004 2.278809 0.000000 5.048394 1.292290 1.294387 0.000000 2.820774 4.181039 4.913410 3.844876 0.000000 3.100465 2.728990 3.585857 2.426272 1.467414 0.000000 4.353173 2.414792 2.382761 1.499166 2.543971 1.368513 0.000000 1.825120 4.977097 6.064323 4.905893 1.426176 2.514111 3.768677 0.000000 4.125200 5.164412 5.436380 4.579918 1.429038 2.543990 3.140847 2.426462 0.000000 2.768412 6.364826 7.349559 6.236008 2.486046 3.819347 4.995597 1.405599 2.824177 0.000000 4.627677 6.510575 6.834599 5.978111 2.477185 3.833278 4.532796 2.803147 1.407832 2.447175 0.000000 5.460824 3.719105 2.715702 2.525204 3.231401 2.604084 1.504120 4.553428 3.241612 5.548924 4.522508 0.000000 4.093286 7.026052 7.680505 6.688799 2.867230 4.333658 5.303002 2.431165 2.445223 1.413278 1.414314 5.532766 0.000000 2.697586 2.261981 3.806722 2.519418 2.192347 1.097842 2.094048 2.748217 3.450936 4.131878 4.627699 3.532385 4.902679 0.000000 4.995725 5.061889 4.951827 4.291479 2.177719 2.765697 2.899205 3.420289 1.093361 3.916534 2.166219 2.668489 3.432054 3.766520 0.000000 2.870091 7.070365 8.223336 7.068912 3.467793 4.683028 5.915261 2.169280 3.917603 1.093512 3.444279 6.546878 2.186117 4.821420 5.009895 0.000000 5.722168 7.311930 7.404250 6.672235 3.462958 4.711936 5.222060 3.897644 2.170472 3.440080 1.094635 4.961897 2.179995 5.572075 2.489848 4.352668 0.000000 6.230426 4.172779 2.969839 2.982270 3.766680 3.228735 2.174008 5.174513 3.467209 6.080449 4.696755 1.106087 5.878746 4.137956 2.599623 7.131921 4.946370 0.000000 6.086262 3.893722 2.392250 2.636598 4.159559 3.383510 2.147205 5.386308 4.280777 6.422828 5.519412 1.101965 6.476258 4.166772 3.742945 7.370715 5.943992 1.768886 0.000000 5.256840 4.524586 3.764838 3.439238 2.912871 2.786464 2.150026 4.136192 2.696711 4.937896 3.800025 1.101461 4.795623 3.834512 2.269605 5.937355 4.207570 1.795130 1.797324 0.000000 4.941301 8.116200 8.755034 7.779657 3.961992 5.428286 6.382469 3.422434 3.440210 2.173087 2.184902 6.532531 1.094776 5.975424 4.339398 2.514447 2.520488 6.834625 7.463981 5.735760 0.000000 C9H8ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:12,11,13,9,10,6,7,5,8,1,4,2,3/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:21ClO1O1NC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s5;s4s6;s1s5;s5;s8;s9;s7;s10s11;s6;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1282198 0.4200176 0.3164249 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= 24606 LenC2= 4428 LenP2D= 15078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.81D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1011.77210065126 -1011.69658284889 0.075517802370 -1012.09419824209 -0.397615393204 -1012.10617804033 -0.011979798241 -1012.10565808014 0.000519960187 -1012.11528291194 -0.009624831797 -1012.13527232803 -0.019989416089 -1012.13540156604 -0.000129238006 -1012.13543746954 -0.000035903508 -1012.13543925141 -0.000001781863 -1012.13550494893 -0.000065697525 -1012.13550477342 0.000000175507 -1012.13550501122 -0.000000237791 -1012.13550497000 0.000000041212 -1012.13550524065 -0.000000270645 -1012.13550524618 -0.000000005534 -1012.13550524673 -0.000000000545 -1012.13550524676 -0.000000000028 -1012.13550524675 0.000000000001 -1012.13550525 19 1.008256466942e+03 -4.014910991793e+03 1.177526052732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 8.04D+02 2.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 2.35D+02 3.22D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.20D+00 1.44D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 9.39D-04 4.25D-03. 52 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 1.81D-07 5.73D-05. 11 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 1.76D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 2.29D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.897 -4.689 137.461 -2.690 -0.827 57.156 452.161 12.901 312.612 -16.455 -16.011 96.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.400S 2018-04-18T14:08:41.000+02:00 -100.72250 -18.79738 -18.79561 -14.20479 -9.99225 -9.98308 -9.96145 -9.94782 -9.94325 -9.94314 -9.94282 -9.93820 -9.91883 -9.20148 -7.02721 -7.01365 -7.01304 -1.10432 -0.94911 -0.83713 -0.79045 -0.78046 -0.72598 -0.69483 -0.66136 -0.64310 -0.58355 -0.56215 -0.50954 -0.48593 -0.47730 -0.46588 -0.45110 -0.44132 -0.43156 -0.41065 -0.40767 -0.39204 -0.38387 -0.37309 -0.36475 -0.34712 -0.33834 -0.31079 -0.29522 -0.28478 -0.26458 -0.25483 -0.24972 -0.23552 -0.23329 -0.14125 -0.07838 -0.06995 -0.03398 -0.01630 0.05326 0.07228 0.07930 0.09352 0.10835 0.11805 0.11851 0.12510 0.14516 0.15359 0.16298 0.18429 0.18544 0.19619 0.20895 0.22023 0.22670 0.23191 0.24140 0.26043 0.28241 0.29103 0.30092 0.30804 0.31668 0.32460 0.33908 0.34540 0.35523 0.35764 0.36441 0.36868 0.37028 0.38888 0.40190 0.42269 0.42725 0.43845 0.46653 0.49089 0.49777 0.51313 0.52196 0.53810 0.54898 0.56706 0.57764 0.59061 0.60676 0.61605 0.64419 0.66736 0.67535 0.69268 0.71187 0.72764 0.76010 0.78760 0.80764 0.81604 0.85643 0.89467 0.90348 0.92176 0.94100 0.97028 0.98790 1.02517 1.07690 1.08914 1.09203 1.12688 1.15496 1.20047 1.22582 1.29459 1.32140 1.33561 1.44235 1.57275 1.73378 5.86375 5.89310 5.91315 8.82029 22.24979 22.44668 22.51157 22.54143 22.59840 22.62524 22.64427 22.69982 22.74710 31.31208 41.45332 41.55119 217.72645 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 Cl O O N C C C C C C C C C H H H H H H H H -0.030067 -0.215174 -0.213578 0.041379 0.490176 -0.339251 0.327558 -0.309110 -0.347049 -0.233342 -0.247842 -0.776605 -0.216478 0.292350 0.262172 0.262915 0.240019 0.251504 0.273510 0.243822 0.243089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.030067 -0.215174 -0.213578 0.041379 0.490176 -0.046900 0.327558 -0.309110 -0.084877 0.029573 -0.007823 -0.007769 0.026611 0.00000 2.14674599e+00 -1.57499326e+00 2.00426872e-01 2.09897110e+02 -4.68876482e+00 1.37461027e+02 -2.68960232e+00 -8.26575678e-01 5.71563230e+01 -10.0187 -7.2289 -0.0007 0.0020 0.0021 8.8386 36.8494 61.3062 80.5930 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 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