Gaussian 09 GINC-KIMIK2030 CBGUSER 000223692 EM64L-G09RevD.01 3-Dec-2017 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 205.56079999999992 0 1 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28053.inp" -scrdir="/scratch/" chk=000223692.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 000223692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 10 10 10 12 13 13 14 13 22 9 10 17 7 11 21 9 14 11 14 12 9 11 12 13 15 16 18 19 20 1.7203 1.443 0.9764 1.3785 1.4814 1.0217 1.3759 1.3913 1.0116 1.3804 1.3745 1.3776 1.3565 1.35 1.4264 1.4427 1.4377 1.5341 1.1168 1.1183 1.0791 1.1048 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 7 7 11 9 11 4 9 9 11 3 3 5 3 3 3 13 13 15 4 4 6 7 7 8 2 2 2 10 10 19 1 1 5 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 10 17 17 11 21 21 14 14 12 11 12 12 5 8 8 13 15 16 15 16 16 6 8 8 8 18 18 10 19 20 19 20 20 5 6 6 110.2871 121.4927 118.2767 114.8679 110.6683 121.1177 128.2137 118.1329 112.6454 108.0671 116.5879 138.3734 105.0353 119.1956 121.4447 119.2631 111.8559 107.3303 110.1932 109.781 109.9053 107.6539 128.8182 106.2785 124.9032 109.9506 122.7204 127.3289 104.364 109.0896 109.4977 111.4446 112.4534 109.8124 115.1221 116.4345 128.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 17 17 9 9 9 17 17 17 11 21 7 7 21 21 14 14 9 9 14 14 11 11 4 4 11 11 12 12 9 9 12 12 9 9 11 11 3 3 3 15 15 15 16 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 9 9 9 9 10 10 10 10 10 10 7 7 11 11 11 11 9 9 14 14 11 11 14 14 12 12 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 10 19 20 5 8 5 8 13 15 16 13 15 16 12 12 6 8 6 8 3 8 1 6 4 8 1 5 8 18 3 5 3 5 4 6 4 6 7 18 7 18 2 19 20 2 19 20 2 19 20 177.2806 -63.511 56.6891 -10.0974 173.503 -162.9122 20.6882 -84.6064 154.9202 37.967 69.0682 -51.4052 -168.3584 0.0052 -179.8183 179.9467 0.083 -0.2457 179.8907 -174.5086 1.9705 179.1986 -1.4245 -179.7543 0.0861 179.7284 0.3585 -0.0934 179.7969 174.8242 -1.5731 -4.3921 179.2107 -179.5932 0.5363 -0.1323 179.9972 179.4155 -0.4685 0.1412 -179.7428 -69.1616 173.2382 49.4346 49.8725 -67.7278 168.4686 168.1009 50.5007 -73.3029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4952 LenP2D= 16767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.47D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00375 0.01074 0.01175 0.01651 0.01712 0.01754 0.01761 0.01852 0.01929 0.01936 0.01976 0.02133 0.02280 0.04447 0.05400 0.05613 0.06162 0.06300 0.08941 0.11098 0.12707 0.13485 0.14747 0.15855 0.16031 0.16597 0.18479 0.21361 0.22398 0.23226 0.24222 0.24799 0.24999 0.25044 0.25812 0.26401 0.29233 0.29815 0.31932 0.32370 0.33136 0.33249 0.34568 0.36235 0.36879 0.39046 0.40159 0.41539 0.44322 0.45387 0.45765 0.46233 0.48525 0.49009 0.49547 0.50643 0.52008 0.52597 0.54670 RFO step: Lambda=-1.87623124D-06. 1 2 3 0.00243038 0.00000549 0.00000000 0.00000473 0.00000179 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.44213 2.79294 1.86748 2.58006 2.77540 1.93267 2.64512 2.60529 1.92333 2.59985 2.55700 2.58904 2.54445 2.57385 2.71748 2.70529 2.71202 2.89233 2.09329 2.08162 2.05773 2.09484 2.09575 1.92804 2.17404 2.09556 2.01338 1.96365 2.08623 2.23331 2.06022 1.94040 1.83086 2.01760 2.42859 1.83700 2.06793 2.14092 2.07434 1.91188 1.91876 1.89040 1.90506 1.94748 1.89010 2.22837 1.84989 2.20492 1.94338 2.07079 2.26901 1.83790 1.94041 1.93147 1.91344 1.92728 1.91236 2.00242 2.01187 2.26889 3.12774 -1.08448 1.04497 0.00624 -3.13794 -3.11226 0.02675 -2.36358 1.82628 -0.23581 0.75589 -1.33743 2.88366 0.00027 -3.13989 -3.14085 -0.00183 -0.00084 3.13818 3.13821 -0.00090 -3.13529 0.00408 3.13890 0.00038 3.13567 -0.00369 0.00145 3.13931 -3.14071 -0.00171 0.00389 -3.14030 -3.13701 0.00205 0.00255 -3.14157 3.13624 -0.00107 -0.00255 -3.13986 -0.94806 -3.03700 1.13749 1.15362 -0.93532 -3.04401 -3.04125 1.15300 -0.95569 -0.00003 0.00004 0.00005 -0.00004 0.00016 -0.00003 0.00013 -0.00001 -0.00003 -0.00004 -0.00006 -0.00006 -0.00008 0.00027 0.00017 0.00015 -0.00018 -0.00017 -0.00005 0.00011 -0.00003 0.00002 -0.00004 -0.00015 -0.00007 -0.00012 0.00018 -0.00004 0.00005 -0.00001 0.00006 0.00006 -0.00004 -0.00015 0.00013 0.00002 -0.00004 0.00001 0.00003 0.00006 -0.00006 0.00009 0.00002 -0.00015 0.00004 -0.00008 0.00004 0.00004 0.00002 -0.00014 0.00013 -0.00011 0.00003 -0.00001 0.00008 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00006 -0.00002 0.00005 -0.00009 -0.00002 0.00003 0.00001 -0.00006 0.00010 0.00007 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00001 0.00007 0.00001 -0.00005 -0.00007 0.00006 0.00009 -0.00001 0.00010 -0.00003 -0.00008 0.00000 -0.00005 0.00002 0.00002 0.00009 -0.00007 0.00001 -0.00012 -0.00004 0.00006 -0.00003 0.00013 0.00004 0.00008 0.00006 0.00000 0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00005 0.00020 -0.00024 -0.00011 0.00018 0.00016 0.00014 -0.00008 -0.00002 -0.00001 -0.00012 0.00007 0.00018 0.00012 -0.00016 -0.00015 -0.00004 0.00013 0.00017 -0.00007 0.00002 -0.00001 -0.00003 -0.00004 0.00021 -0.00019 -0.00032 0.00044 0.00010 -0.00013 0.00003 -0.00014 -0.00001 -0.00004 0.00022 -0.00018 -0.00004 -0.00015 0.00009 0.00006 0.00046 -0.00046 0.00030 -0.00030 -0.00001 -0.00001 0.00029 -0.00006 -0.00023 0.00004 0.00019 -0.00023 -0.00013 0.00020 0.00003 -0.00007 0.00005 -0.00008 0.00002 -0.00013 0.00010 -0.00144 -0.00150 -0.00144 -0.00168 -0.00070 0.00227 0.00326 0.00883 0.00920 0.00930 0.00505 0.00542 0.00552 -0.00020 -0.00004 -0.00011 0.00071 -0.00028 0.00054 0.00063 -0.00032 -0.00120 0.00105 0.00116 0.00019 0.00131 -0.00095 -0.00041 -0.00011 -0.00126 -0.00027 -0.00061 0.00038 -0.00046 0.00034 -0.00089 -0.00009 0.00022 -0.00012 0.00083 0.00048 -0.00049 -0.00061 -0.00050 -0.00095 -0.00107 -0.00096 -0.00116 -0.00129 -0.00117 -0.00061 0.00043 0.00020 -0.00024 0.00015 -0.00026 0.00022 0.00007 -0.00005 0.00009 -0.00013 -0.00035 -0.00023 0.00053 0.00052 0.00024 -0.00044 -0.00080 -0.00002 0.00024 -0.00007 0.00010 -0.00005 -0.00088 0.00026 -0.00019 0.00010 -0.00002 0.00025 -0.00023 0.00037 0.00021 -0.00020 -0.00066 0.00065 0.00001 0.00015 -0.00019 0.00004 -0.00050 0.00051 0.00013 0.00030 -0.00072 0.00029 -0.00052 0.00006 0.00047 0.00017 -0.00099 0.00084 -0.00037 0.00010 -0.00062 0.00074 -0.00043 0.00055 -0.00001 0.00042 -0.00041 0.00353 0.00425 0.00459 0.00191 0.00333 -0.00713 -0.00571 -0.01143 -0.01180 -0.01253 -0.00278 -0.00315 -0.00388 0.00016 0.00047 0.00010 0.00242 -0.00025 0.00207 0.00000 -0.00136 -0.00038 0.00049 0.00214 -0.00063 0.00138 0.00051 -0.00274 0.00008 -0.00021 0.00121 0.00185 0.00327 -0.00246 -0.00018 -0.00386 -0.00158 0.00228 -0.00095 0.00421 0.00097 0.00510 0.00481 0.00392 0.00561 0.00531 0.00442 0.00572 0.00542 0.00454 -0.00041 0.00019 0.00009 -0.00006 0.00031 -0.00013 0.00014 0.00005 -0.00006 -0.00002 -0.00006 -0.00017 -0.00011 0.00036 0.00037 0.00019 -0.00031 -0.00063 -0.00009 0.00026 -0.00008 0.00007 -0.00009 -0.00067 0.00006 -0.00051 0.00054 0.00008 0.00012 -0.00020 0.00023 0.00019 -0.00025 -0.00045 0.00047 -0.00003 0.00000 -0.00009 0.00009 -0.00004 0.00006 0.00043 0.00000 -0.00072 0.00028 -0.00023 -0.00001 0.00024 0.00020 -0.00080 0.00060 -0.00050 0.00030 -0.00059 0.00067 -0.00038 0.00047 0.00001 0.00030 -0.00031 0.00209 0.00275 0.00315 0.00023 0.00264 -0.00486 -0.00246 -0.00260 -0.00260 -0.00323 0.00227 0.00226 0.00164 -0.00004 0.00043 0.00000 0.00313 -0.00052 0.00261 0.00062 -0.00169 -0.00158 0.00154 0.00330 -0.00044 0.00269 -0.00044 -0.00315 -0.00002 -0.00147 0.00094 0.00124 0.00365 -0.00292 0.00016 -0.00475 -0.00167 0.00250 -0.00108 0.00503 0.00145 0.00462 0.00419 0.00342 0.00466 0.00424 0.00346 0.00456 0.00414 0.00336 3.44173 2.79313 1.86757 2.58000 2.77571 1.93254 2.64526 2.60534 1.92327 2.59983 2.55694 2.58888 2.54434 2.57422 2.71785 2.70548 2.71171 2.89170 2.09321 2.08188 2.05765 2.09492 2.09566 1.92738 2.17410 2.09505 2.01392 1.96373 2.08635 2.23311 2.06044 1.94059 1.83062 2.01715 2.42906 1.83696 2.06793 2.14082 2.07443 1.91184 1.91881 1.89084 1.90506 1.94676 1.89038 2.22815 1.84988 2.20516 1.94359 2.06999 2.26961 1.83739 1.94072 1.93088 1.91411 1.92690 1.91283 2.00243 2.01217 2.26858 3.12983 -1.08173 1.04812 0.00647 -3.13531 -3.11711 0.02429 -2.36618 1.82368 -0.23904 0.75816 -1.33517 2.88529 0.00022 -3.13946 -3.14085 0.00130 -0.00136 3.14079 3.13883 -0.00258 -3.13687 0.00562 -3.14099 -0.00006 3.13836 -0.00413 -0.00170 3.13928 3.14101 -0.00077 0.00512 -3.13666 -3.13993 0.00222 -0.00220 3.13994 3.13875 -0.00215 0.00249 -3.13840 -0.94345 -3.03281 1.14091 1.15828 -0.93108 -3.04054 -3.03669 1.15714 -0.95232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000078 0.008613 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.015657e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 10 10 10 12 13 13 14 13 22 9 10 17 7 11 21 9 14 11 14 12 9 11 12 13 15 16 18 19 20 1.8215 1.478 0.9882 1.3653 1.4687 1.0227 1.3997 1.3787 1.0178 1.3758 1.3531 1.3701 1.3465 1.362 1.438 1.4316 1.4351 1.5306 1.1077 1.1015 1.0889 1.1085 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 13 9 9 10 7 7 11 9 11 4 9 9 11 3 3 5 3 3 3 13 13 15 4 4 6 7 7 8 2 2 2 10 10 19 1 1 5 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 10 17 17 11 21 21 14 14 12 11 12 12 5 8 8 13 15 16 15 16 16 6 8 8 8 18 18 10 19 20 19 20 20 5 6 6 110.4687 124.5631 120.0667 115.3582 112.5087 119.5322 127.959 118.0417 111.1767 104.9006 115.6 139.1478 105.2521 118.4837 122.6655 118.8507 109.5427 109.9366 108.3121 109.1519 111.5824 108.2946 127.6764 105.9907 126.3327 111.3477 118.6472 130.0047 105.3037 111.1775 110.6653 109.632 110.4248 109.5701 114.7305 115.2716 129.9978 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 22 22 22 10 10 17 17 9 9 9 17 17 17 11 21 7 7 21 21 14 14 9 9 14 14 11 11 4 4 11 11 12 12 9 9 12 12 9 9 11 11 3 3 3 15 15 15 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 9 9 9 9 10 10 10 10 10 10 7 7 11 11 11 11 9 9 14 14 11 11 14 14 12 12 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 19 20 5 8 5 8 13 15 16 13 15 16 12 12 6 8 6 8 3 8 1 6 4 8 1 5 8 18 3 5 3 5 4 6 4 6 7 18 7 18 2 19 20 2 19 20 2 19 179.2063 -62.1363 59.8724 0.3574 -179.7909 -178.3191 1.5326 -135.4233 104.6381 -13.511 43.3092 -76.6294 165.2215 0.0153 -179.9025 -179.9574 -0.1048 -0.0482 179.8044 179.8059 -0.0515 -179.6388 0.2336 -180.1544 0.0215 179.6605 -0.2112 0.0832 179.8691 180.0508 -0.098 0.2227 -179.9261 -179.7374 0.1177 0.146 180.0012 179.6933 -0.0614 -0.146 -179.9007 -54.3201 -174.0074 65.1736 66.0975 -53.5898 -174.4087 -174.2505 66.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 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-0.00314 0.01346 0.00264 0.00042 -0.04508 -0.00165 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97461 1.00952 1.09808 0.89614 1.80408 1.78442 1.80006 0.22657 0.22809 0.22752 0.94790 0.69742 0.88925 0.93539 0.55103 0.90742 1.13230 0.85957 0.94060 0.90423 1.24026 1.07685 1.14277 0.43668 0.33905 0.38868 1.15915 0.83114 0.82402 0.73885 0.96149 0.98773 1.15615 0.10105 0.15333 0.42706 1.15920 0.83107 0.83688 0.72382 1.02221 0.94137 1.12829 0.21368 0.13114 0.38563 1.15967 0.83041 0.87644 0.73793 1.03482 0.99925 0.91306 0.13050 0.09355 0.25874 1.15971 0.83038 0.88148 0.74130 1.08140 0.91960 0.93540 0.18542 -0.05929 0.28730 1.16000 0.83014 0.90897 0.78182 0.96395 0.99794 0.87515 0.06735 0.16253 0.24371 1.17419 0.81403 0.74635 0.43462 0.89588 0.90511 0.86618 -0.02235 -0.04681 0.22079 1.17440 0.81404 0.77595 0.26220 0.88073 0.88465 0.78414 -0.01016 0.05718 0.13722 1.17432 0.81424 0.73376 0.63595 0.82265 0.90601 0.90400 0.08999 0.18726 0.11426 1.17434 0.81411 0.76941 0.26614 0.87237 0.86206 0.83609 0.13423 -0.03771 0.19431 1.17431 0.81414 0.75935 0.53824 0.86601 0.91632 0.83727 0.12795 0.15372 0.22097 1.17441 0.81426 0.75106 0.59392 0.91059 0.75244 0.92747 0.18017 0.05613 0.15522 1.17436 0.81431 0.77465 0.49020 0.88298 0.84520 0.83036 0.31024 0.01274 0.21922 0.50596 0.25701 0.50038 0.25391 0.49232 0.18715 0.51607 0.21834 0.51691 0.27919 0.51550 0.25559 0.48786 0.16453 0.49465 0.15205 -3.4689 -1.8608 0.4457 3.9616 -73.7251 -97.2342 -85.9157 -1.9577 -5.0258 -3.3343 11.8999 -11.6092 -0.2907 -1.9577 -5.0258 -3.3343 5.4520 -45.8053 -51.5785 -20.0479 -20.6458 20.6372 -12.1631 -23.3577 -24.0879 -3.8444 -2170.7857 -1762.0124 -330.7634 -84.7682 -222.1599 103.6621 -187.7711 -92.4973 -201.5177 -748.6937 -410.3856 -332.9668 -138.1009 -19.0646 19.6107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.477959 0.000000 5.032240 2.731966 0.000000 5.150560 7.096230 4.704370 0.000000 2.685321 4.921074 2.355519 4.082301 0.000000 2.687917 6.918614 4.235018 2.467126 2.446622 0.000000 6.234996 6.578484 4.544696 1.399737 4.644070 3.636665 0.000000 4.527439 4.934221 2.459952 2.244444 2.422804 2.500118 2.310381 0.000000 3.982155 4.068971 1.365310 3.576856 1.375782 2.871159 3.740713 1.438026 0.000000 5.244774 2.391873 1.468678 6.057605 2.854642 5.172613 6.000195 3.834735 2.509231 0.000000 3.925952 6.296725 3.709341 1.378660 2.721806 1.370063 2.310300 1.431579 2.428242 4.935036 0.000000 5.908174 5.224780 3.267267 2.189715 3.841270 3.613924 1.362025 1.435140 2.692510 4.735437 2.278155 0.000000 6.452855 1.477959 2.450203 7.010718 4.118865 6.345358 6.776520 4.799784 3.639531 1.530554 5.997488 5.463730 0.000000 1.821498 6.216694 3.581111 3.576624 1.353105 1.346466 4.508377 2.706573 2.339654 4.207721 2.241173 4.090756 5.439225 0.000000 5.706481 2.671190 2.119797 6.579118 3.442668 5.718268 6.485223 4.389801 3.132035 1.107723 5.485527 5.220642 2.163816 4.752433 0.000000 4.415309 3.375892 2.094524 6.135305 2.387346 4.825047 6.319179 4.034686 2.603057 1.101546 4.878761 5.168435 2.190053 3.679238 1.790672 0.000000 5.971509 2.322920 1.022724 4.827598 3.287199 4.858221 4.365330 2.673880 2.075858 2.118859 4.077371 3.008378 2.616212 4.410158 2.590727 2.981908 0.000000 6.817343 4.773405 3.361111 3.219263 4.528418 4.658154 2.112553 2.292278 3.224624 4.784681 3.349054 1.088904 5.295641 4.997741 5.205872 5.418482 2.776406 0.000000 6.933250 2.144059 3.407762 8.025212 4.824989 7.172487 7.845132 5.804901 4.554374 2.170612 6.948979 6.533069 1.108543 6.147289 2.454538 2.568898 3.643791 6.370596 0.000000 6.336693 2.138034 2.755084 6.866523 4.129069 6.199069 6.678521 4.769205 3.704862 2.181111 5.877381 5.437386 1.109022 5.344396 3.089138 2.509184 2.948517 5.333481 1.811738 0.000000 5.492514 8.109878 5.695771 1.017785 4.861335 2.856028 2.097519 3.240691 4.518730 7.019783 2.159346 3.149247 7.993373 4.134321 7.535935 7.029746 5.844772 4.123845 8.997688 7.814886 0.000000 8.303395 0.988228 3.642627 7.839014 5.786523 7.749175 7.248549 5.736384 4.939818 3.275924 7.098919 5.918974 2.045107 7.065919 3.579142 4.169358 3.174964 5.378807 2.444855 2.423920 8.845450 0.000000 0.6886468 0.4312828 0.2688436 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4905 LenP2D= 16605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.49470058376 -1079.49437720464 0.000323379120 -1079.68106727355 -0.186690068911 -1079.68398449097 -0.002917217417 -1079.69286741854 -0.008882927567 -1079.69381073537 -0.000943316831 -1079.69388910577 -0.000078370409 -1079.69389927553 -0.000010169759 -1079.69390060524 -0.000001329702 -1079.69393975232 -0.000039147085 -1079.69393985054 -0.000000098224 -1079.69393968753 0.000000163014 -1079.69394007246 -0.000000384930 -1079.69394007925 -0.000000006792 -1079.69394007967 -0.000000000417 -1079.69394007972 -0.000000000050 -1079.69394007973 -0.000000000014 -1079.69394008 17 1.075850311397e+03 -4.451624391903e+03 1.340075007874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36476717e+00 -7.32078789e-01 1.75339216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003671904 0.038124124 0.011945846 -0.004015469 -0.020129547 -0.008330927 -0.004753072 0.010254753 0.008252398 -0.019913510 0.018373806 -0.000738567 0.003625466 -0.003233052 -0.001592795 0.000859417 -0.006293231 -0.002331333 0.009084345 -0.029547318 -0.005585023 0.014235617 -0.002895660 0.003734703 0.000128632 0.006533861 -0.003000521 0.002461105 0.011200333 -0.006651398 -0.008279742 0.010454658 0.002227646 -0.000708088 0.019350839 0.004969616 0.000098314 0.005200337 -0.002226607 -0.008095192 -0.045639342 -0.013783704 0.001822684 0.001388798 0.007952750 0.001450843 -0.011498946 0.002200612 0.001767180 -0.000532679 -0.001273681 0.000990345 -0.008907288 -0.002353790 0.001662825 0.007203667 -0.001406468 0.004743025 0.006433319 -0.001463398 0.004904772 -0.001499316 0.000967454 -0.005741401 -0.004342118 0.008487191 0.045639342 0.011055841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.69907622503 -1079.70454977172 -0.005473546693 -1079.70448611451 0.000063657209 -1079.70459722802 -0.000111113510 -1079.70460280814 -0.000005580114 -1079.70460535434 -0.000002546202 -1079.70462977724 -0.000024422900 -1079.70462975308 0.000000024158 -1079.70462972402 0.000000029063 -1079.70462997844 -0.000000254422 -1079.70462998596 -0.000000007518 -1079.70462998621 -0.000000000248 -1079.70462998622 -0.000000000014 -1079.70462998623 -0.000000000011 -1079.70462999 14 1.075709944768e+03 -4.428311919340e+03 1.328534590900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694842 -18.787377 -14.081384 -14.047164 -14.045456 -14.016417 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561.926681 1.075709944768D+03 PT1132.100S Sun Dec 3 07:09:28 2017 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 Cl O N N N N N C C C C C C C H H H H H H H H 0.054668 -0.460968 -0.339984 -0.373282 -0.034373 0.037301 0.008436 0.011998 0.239640 -0.382434 0.114648 -0.408284 -0.315680 -0.354257 0.237028 0.245708 0.320522 0.265586 0.203894 0.228909 0.347616 0.353308 0.00000 -14.01642 -14.01189 -10.02052 -10.01349 -9.99282 -9.97078 -9.94905 -9.94741 -9.93454 -9.17391 -6.99985 -6.98638 -6.98500 -0.98051 -0.95277 -0.93225 -0.88803 -0.82478 -0.77528 -0.76651 -0.72784 -0.70193 -0.62533 -0.60037 -0.57811 -0.57113 -0.54374 -0.50222 -0.48014 -0.46945 -0.45420 -0.43852 -0.42839 -0.41201 -0.40072 -0.39130 -0.38303 -0.37207 -0.35835 -0.33278 -0.30977 -0.28126 -0.27302 -0.26415 -0.25189 -0.24943 -0.24801 -0.24360 -0.22011 -0.20612 -0.07798 -0.04677 -0.01371 -0.00755 0.01049 0.05020 0.06201 0.07964 0.08856 0.09614 0.10668 0.11611 0.11931 0.13104 0.15120 0.16633 0.16980 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97483 1.00996 1.09571 0.90700 1.80331 1.78261 1.80135 0.22704 0.22882 0.22789 0.93316 0.66676 0.90020 0.94710 0.57846 0.96110 1.13234 0.85956 0.94093 0.91704 1.17894 1.03589 1.22486 0.40682 0.30503 0.48196 1.15909 0.83120 0.82025 0.72358 0.95793 0.99533 1.17210 0.08416 0.16993 0.44703 1.15921 0.83105 0.83621 0.73222 1.00979 0.92824 1.14720 0.20756 0.11360 0.42369 1.15962 0.83046 0.87500 0.72081 1.02863 1.01202 0.92576 0.08644 0.08479 0.30576 1.15970 0.83038 0.88250 0.73919 1.10542 0.91544 0.92336 0.19650 -0.09880 0.29301 1.16012 0.83001 0.91800 0.80283 0.93545 0.97951 0.88580 0.04467 0.15661 0.28665 1.17418 0.81406 0.74587 0.42473 0.89765 0.90420 0.86951 -0.03241 -0.07269 0.25609 1.17440 0.81405 0.77661 0.24161 0.88056 0.89095 0.77907 -0.02089 0.04185 0.17186 1.17427 0.81426 0.73456 0.62223 0.81855 0.89176 0.94370 0.04481 0.13297 0.17460 1.17431 0.81410 0.77060 0.24966 0.88946 0.86651 0.82953 0.14556 -0.06699 0.19999 1.17434 0.81414 0.75992 0.54901 0.87224 0.91999 0.81624 0.11509 0.15180 0.23425 1.17443 0.81428 0.74645 0.61041 0.92352 0.73861 0.91539 0.15835 0.06300 0.17423 1.17440 0.81432 0.76630 0.52653 0.88676 0.82009 0.81645 0.30334 0.00618 0.22289 0.51096 0.24995 0.50389 0.22918 0.48549 0.17396 0.51219 0.22335 0.51376 0.27898 0.51319 0.27289 0.48607 0.16711 0.48624 0.15263 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 Cl O N N N N N C C C C C C C H H H H H H H H -0.013152 -0.483367 -0.360594 -0.388778 -0.029284 0.053311 0.000336 0.018813 0.249921 -0.351704 0.127274 -0.407030 -0.318658 -0.337266 0.239084 0.266928 0.340551 0.264465 0.207267 0.213928 0.346820 0.361132 0.00000 -2.07112724e+00 -1.04229234e+00 2.95503590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2643 -2.6492 0.7511 5.9410 -65.5045 -99.5330 -88.6749 -1.5734 -6.1787 -2.8619 19.0663 -14.9622 -4.1041 -1.5734 -6.1787 -2.8619 -83.8443 -67.0722 -30.4427 -41.9929 -47.3882 23.8467 -5.7991 -19.9569 -12.2332 2.6149 -2070.6855 -1965.6812 -154.1041 -100.7425 -194.2668 5.2728 -97.8310 -44.1305 -99.9780 -781.0785 -494.7824 -344.6418 -92.7260 -21.8123 -28.4370 0 -1079.70463 7.057E-9 1.521E-4 14.1753291,-11.1240453,-3.0512838,-1.1697844,-4.593735,-2.1277287 C01 [X(C7H8Cl1N5O1)] -2.0711272 -1.0422923 0.2955036 @ -0.000013459 -0.000015647 -0.000068666 0.000195134 -0.000121435 -0.000055704 -0.000118364 -0.000165521 0.000128511 0.000134729 0.000099391 0.000140582 0.000077657 -0.000038820 -0.000169933 -0.000085681 -0.000065121 -0.000065818 0.000145517 -0.000259214 0.000094197 -0.000079809 -0.000513966 0.000221982 -0.000090136 0.000170015 0.000173450 -0.000071346 -0.000073555 -0.000114477 0.000114135 0.000166487 -0.000307007 -0.000346657 0.000417040 -0.000264566 -0.000012995 0.000362045 0.000054453 0.000026024 0.000017488 0.000196651 0.000002847 -0.000038831 0.000044985 -0.000060639 0.000104303 0.000113654 0.000176858 0.000003853 -0.000145893 0.000115853 -0.000071047 0.000004994 -0.000045831 -0.000029569 -0.000003221 0.000042241 -0.000039669 -0.000055828 -0.000032235 0.000024960 0.000032860 -0.000073845 0.000066813 0.000044793 205.56079999999992 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000223692 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.56079999999992 0 1 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25952.inp" -scrdir="/scratch/" chk=000223692-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 000223692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 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 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| 0.000516 0.000155 0.016256 0.006051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.724632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.3627309579 164 380 164 55 55 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 22 22 22 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 0 205.56079999999992 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.477960 0.000000 5.032240 2.731966 0.000000 5.150560 7.096231 4.704371 0.000000 2.685322 4.921074 2.355518 4.082301 0.000000 2.687917 6.918614 4.235017 2.467126 2.446622 0.000000 6.234996 6.578484 4.544696 1.399738 4.644070 3.636666 0.000000 4.527440 4.934222 2.459952 2.244444 2.422804 2.500118 2.310381 0.000000 3.982155 4.068971 1.365309 3.576856 1.375782 2.871159 3.740713 1.438027 0.000000 5.244775 2.391872 1.468678 6.057605 2.854642 5.172613 6.000195 3.834735 2.509231 0.000000 3.925952 6.296726 3.709341 1.378659 2.721806 1.370063 2.310299 1.431579 2.428242 4.935036 0.000000 5.908174 5.224780 3.267267 2.189715 3.841269 3.613924 1.362025 1.435139 2.692510 4.735437 2.278155 0.000000 6.452856 1.477959 2.450203 7.010719 4.118865 6.345358 6.776521 4.799785 3.639531 1.530553 5.997489 5.463731 0.000000 1.821499 6.216695 3.581111 3.576624 1.353106 1.346466 4.508377 2.706573 2.339654 4.207721 2.241173 4.090755 5.439225 0.000000 5.706482 2.671190 2.119798 6.579119 3.442668 5.718269 6.485223 4.389801 3.132035 1.107724 5.485527 5.220642 2.163815 4.752433 0.000000 4.415310 3.375892 2.094524 6.135306 2.387346 4.825047 6.319180 4.034687 2.603058 1.101546 4.878762 5.168435 2.190053 3.679238 1.790672 0.000000 5.971510 2.322920 1.022724 4.827599 3.287199 4.858221 4.365330 2.673880 2.075857 2.118859 4.077371 3.008378 2.616212 4.410158 2.590727 2.981908 0.000000 6.817343 4.773406 3.361112 3.219263 4.528418 4.658154 2.112553 2.292278 3.224624 4.784681 3.349054 1.088904 5.295642 4.997741 5.205873 5.418483 2.776407 0.000000 6.933250 2.144059 3.407762 8.025212 4.824988 7.172486 7.845131 5.804901 4.554374 2.170612 6.948979 6.533068 1.108542 6.147289 2.454537 2.568897 3.643790 6.370596 0.000000 6.336693 2.138034 2.755084 6.866523 4.129068 6.199069 6.678520 4.769206 3.704862 2.181111 5.877381 5.437386 1.109023 5.344396 3.089138 2.509184 2.948517 5.333481 1.811738 0.000000 5.492515 8.109879 5.695772 1.017785 4.861336 2.856028 2.097519 3.240691 4.518730 7.019783 2.159346 3.149247 7.993374 4.134321 7.535936 7.029747 5.844772 4.123845 8.997688 7.814886 0.000000 8.303396 0.988228 3.642627 7.839015 5.786522 7.749175 7.248548 5.736384 4.939818 3.275924 7.098919 5.918973 2.045107 7.065919 3.579142 4.169358 3.174964 5.378807 2.444855 2.423920 8.845450 0.000000 C7H8ClN5O 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 0 205.56079999999992 AuxInfo=1/0/N:10,13,12,8,9,11,14,1,3,7,5,6,4,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22ClONNN2N2N2C3C3CC3C3CC3HHHHHHHH/rB:;;;;;s4;;s3s5s8;s3;s4s6s8;s7s8;s2s10;s1s5s6;s10;s10;s3;s12;s13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6886468 0.4312827 0.2688436 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= 5460 NPrTT= 27812 LenC2= 4905 LenP2D= 16605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.51781973686 -1079.51295822999 0.004861506871 -1079.69108215697 -0.178123926974 -1079.69340139243 -0.002319235467 -1079.70316704075 -0.009765648321 -1079.70443412185 -0.001267081096 -1079.70453614459 -0.000102022745 -1079.70454586043 -0.000009715838 -1079.70454779263 -0.000001932199 -1079.70463069812 -0.000082905493 -1079.70463075054 -0.000000052416 -1079.70463074732 0.000000003222 -1079.70463113618 -0.000000388858 -1079.70463114792 -0.000000011743 -1079.70463114889 -0.000000000967 -1079.70463114897 -0.000000000084 -1079.70463114900 -0.000000000029 -1079.70463114900 -0.000000000001 -1079.70463115 18 1.075709934350e+03 -4.428311858678e+03 1.328534562221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.71D+02 1.37D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.76D+02 2.80D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 9.39D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.65D-03 5.64D-03. 53 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 3.44D-07 7.56D-05. 11 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 5.09D-11 9.30D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 1.38D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.138 0.374 160.267 -4.699 0.945 59.522 316.893 -7.670 322.242 -20.559 2.734 91.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.500S Sun Dec 3 07:13:17 2017 -100.69484 -18.78737 -14.08139 -14.04717 -14.04546 -14.01641 -14.01189 -10.02052 -10.01350 -9.99282 -9.97079 -9.94906 -9.94741 -9.93454 -9.17390 -6.99984 -6.98638 -6.98500 -0.98051 -0.95277 -0.93225 -0.88803 -0.82478 -0.77528 -0.76651 -0.72784 -0.70193 -0.62533 -0.60037 -0.57811 -0.57113 -0.54374 -0.50222 -0.48015 -0.46945 -0.45420 -0.43852 -0.42839 -0.41201 -0.40072 -0.39130 -0.38303 -0.37208 -0.35835 -0.33278 -0.30977 -0.28125 -0.27302 -0.26414 -0.25189 -0.24943 -0.24801 -0.24360 -0.22011 -0.20612 -0.07798 -0.04676 -0.01371 -0.00755 0.01049 0.05019 0.06200 0.07963 0.08855 0.09613 0.10667 0.11610 0.11930 0.13104 0.15119 0.16631 0.16979 0.17654 0.17786 0.19198 0.22266 0.22777 0.23890 0.24814 0.25404 0.26172 0.27777 0.28272 0.29641 0.30013 0.30557 0.31668 0.32808 0.33649 0.34683 0.35493 0.38112 0.38510 0.39218 0.40540 0.41191 0.43109 0.45568 0.47293 0.49537 0.50174 0.51363 0.52703 0.53409 0.55618 0.56055 0.58125 0.58991 0.61301 0.62411 0.64273 0.65248 0.66903 0.68211 0.70345 0.70989 0.71767 0.74277 0.75278 0.76781 0.80467 0.81440 0.82857 0.84204 0.88001 0.89887 0.92290 0.93968 0.94957 0.96793 0.99906 1.05204 1.06837 1.07250 1.11181 1.12187 1.14492 1.17658 1.18034 1.24457 1.33213 1.36969 1.44039 1.44256 1.53025 1.58850 5.88444 5.90965 5.91526 8.82085 22.30752 22.43357 22.46715 22.54450 22.58722 22.58945 22.69420 31.41370 31.46660 31.47472 31.52295 31.54742 41.43804 217.72347 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 Cl O N N N N N C C C C C C C H H H H H H H H -0.013242 -0.483355 -0.360480 -0.388814 -0.029319 0.053284 0.000355 0.018898 0.249898 -0.351820 0.127294 -0.407077 -0.318708 -0.337195 0.239103 0.266954 0.340554 0.264470 0.207288 0.213958 0.346823 0.361129 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 Cl O N N N N N C C C C C C C -0.013242 -0.122226 -0.019926 -0.041991 -0.029319 0.053284 0.000355 0.018898 0.249898 0.154237 0.127294 -0.142607 0.102539 -0.337195 0.00000 2.22886210e+00 5.46899237e-01 4.43747383e-01 1.62138362e+02 3.73916270e-01 1.60267103e+02 -4.69863331e+00 9.44595136e-01 5.95223756e+01 -4.2147 0.0021 0.0024 0.0029 2.6460 7.8763 32.5477 69.4668 91.1009 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 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 32.4792 69.4516 91.0973 103.5021 148.0024 173.0269 227.0289 239.3004 278.0819 296.7805 341.1388 357.6258 367.8983 469.5291 519.2831 542.3099 606.9471 646.1416 650.5571 662.7377 667.0084 698.7226 745.1770 785.6010 836.0409 839.9089 886.0842 899.7430 924.1786 1026.6214 1031.0354 1037.2335 1080.7802 1120.1363 1157.1182 1189.4214 1209.6661 1221.8885 1264.7137 1280.1756 1331.7762 1347.9978 1370.6100 1378.3861 1397.6038 1401.6953 1432.3823 1468.4225 1473.6989 1499.5251 1558.1730 1606.4785 2967.8070 2991.5450 3032.3965 3097.8263 3217.7029 3546.0007 3598.3760 3619.8076 4.4453 5.5725 3.6541 6.9855 5.6245 5.0809 8.0733 6.8260 1.1417 3.9707 7.7760 4.0157 5.8075 3.9635 8.7663 3.3545 3.4406 1.3790 2.1256 5.9591 2.4338 6.0118 7.4501 3.8355 1.6254 2.3087 3.7310 5.6770 3.7145 3.4923 3.7042 3.8816 1.7460 1.8718 5.2964 1.4591 1.1878 1.8410 1.3477 2.6910 2.1833 1.5277 10.2753 3.7984 2.9101 1.6411 1.9675 1.0829 1.0847 3.9073 6.4913 6.6453 1.0558 1.0698 1.1063 1.0955 1.0977 1.0772 1.0669 1.0826 0.0028 0.0158 0.0179 0.0441 0.0726 0.0896 0.2452 0.2303 0.0520 0.2061 0.5332 0.3026 0.4631 0.5148 1.3928 0.5813 0.7468 0.3392 0.5300 1.5421 0.6380 1.7293 2.4374 1.3947 0.6694 0.9596 1.7259 2.7077 1.8692 2.1686 2.3200 2.4604 1.2016 1.3837 4.1782 1.2162 1.0241 1.6195 1.2700 2.5984 2.2815 1.6356 11.3730 4.2520 3.3491 1.8997 2.3784 1.3757 1.3879 5.1765 9.2856 10.1045 5.4791 5.6406 5.9935 6.1941 6.6962 7.9805 8.1391 8.3577 2.1765 2.7661 5.3463 1.0702 5.8031 2.6071 2.1137 3.7166 154.7395 1.3935 4.6222 15.6533 17.4457 26.4207 0.6627 5.5810 38.5599 25.6704 56.1656 0.3677 112.9212 10.4825 5.9286 30.3030 21.6068 3.8883 81.0346 70.8190 47.6882 10.6006 22.0397 39.3383 7.6330 4.0258 141.2338 85.6864 3.7511 32.4844 51.4063 117.8508 51.3010 24.7896 109.0671 96.7967 7.5301 0.5135 19.5470 19.5878 11.1736 1.4210 257.3388 698.8100 62.5327 21.5273 83.5932 6.5634 2.1508 115.2494 8.0409 104.8914 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