Gaussian 09 GINC-KIMIK2029 CBGUSER 000070937 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 125.5126 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12281.inp" -scrdir="/scratch/" chk=000070937.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 6 7 8 5 6 9 10 7 11 12 13 14 15 16 1.7529 1.2324 1.4601 1.4562 1.3924 1.5231 1.5224 1.0967 1.0933 1.5207 1.0967 1.0934 1.0934 1.0954 1.0939 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 6 6 9 4 4 4 7 7 11 3 3 3 4 4 13 3 3 3 5 5 15 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 7 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 2 3 3 110.9804 126.6973 122.3205 103.0244 109.6956 113.1 109.9953 112.6669 108.2731 102.8215 109.7255 113.0866 110.0666 112.7019 108.3461 104.4859 111.1565 107.8477 112.4082 111.5334 109.2558 104.456 110.9848 107.6568 113.1239 111.5548 108.8881 122.418 115.9125 121.669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 13 14 4 13 14 5 15 16 5 15 16 1 2 1 2 7 11 12 7 11 12 7 11 12 3 13 14 3 13 14 3 13 14 3 15 16 3 15 16 3 15 16 -10.4913 -131.9685 108.2887 169.9865 48.5094 -71.2335 -13.3057 -135.5311 105.3942 166.241 44.0155 -75.0592 0.2442 -179.9995 -179.2279 0.5284 -37.7069 79.3853 -159.5285 79.3955 -163.5122 -42.426 -159.6242 -42.5319 78.5543 29.8587 150.5054 -86.3886 -87.0314 33.6153 156.7213 152.0677 -87.2855 35.8204 31.5107 152.3229 -84.5051 -85.339 35.4732 158.6451 153.5928 -85.595 37.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2257 LenP2D= 8162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.25D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.00769 0.01092 0.01789 0.02668 0.03104 0.04643 0.05032 0.05261 0.05588 0.05907 0.06307 0.06451 0.06942 0.07033 0.07270 0.08327 0.08495 0.09114 0.09445 0.10188 0.11388 0.20883 0.22441 0.24780 0.25750 0.26474 0.28475 0.29194 0.29909 0.34036 0.34050 0.34174 0.34283 0.34312 0.34416 0.34438 0.34476 0.35635 0.36555 0.48884 0.82784 RFO step: Lambda=-5.89277573D-06. 1 2 3 0.00205428 0.00000620 0.00000000 0.00002793 0.00002762 0.00002762 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.64183 2.34357 2.81685 2.83006 2.56321 2.92956 2.92457 2.08793 2.08279 2.91803 2.08776 2.08300 2.08147 2.08925 2.08392 2.09052 1.96216 2.23291 2.08783 1.81454 1.92179 1.97010 1.91969 1.95011 1.88721 1.80666 1.92567 1.96823 1.92122 1.95348 1.88812 1.79911 1.93096 1.91832 1.97555 1.95337 1.88579 1.79989 1.91814 1.91232 1.98790 1.95778 1.88602 2.08991 1.94534 2.24786 -0.18716 -2.30422 1.89779 2.98051 0.86345 -1.21773 -0.21944 -2.34509 1.86823 2.89850 0.77284 -1.29702 0.01295 3.14154 -3.10091 0.02768 -0.66047 1.39463 -2.77507 1.39532 -2.83277 -0.71928 -2.77704 -0.72194 1.39154 0.51708 2.60360 -1.54346 -1.54016 0.54636 2.68249 2.64695 -1.54971 0.58642 0.53397 2.61186 -1.52204 -1.52423 0.55366 2.70295 2.65849 -1.54681 0.60248 0.00066 -0.00049 0.00026 0.00012 -0.00067 0.00042 0.00015 0.00014 0.00013 0.00018 0.00014 0.00014 0.00011 0.00021 0.00008 0.00019 0.00020 -0.00024 0.00004 0.00000 -0.00002 0.00005 0.00005 -0.00003 -0.00004 0.00003 -0.00003 0.00007 0.00002 -0.00006 -0.00003 -0.00013 0.00008 0.00009 0.00004 -0.00001 -0.00007 -0.00013 0.00006 0.00012 0.00003 -0.00003 -0.00004 0.00027 -0.00059 0.00032 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 -0.00008 -0.00001 0.00000 -0.00007 -0.00027 0.00022 -0.00029 0.00021 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00004 0.00003 0.00007 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00007 0.00008 0.00003 0.00315 0.00066 0.00075 0.00108 -0.00171 0.00086 0.00071 0.00024 0.00029 0.00068 0.00026 0.00024 0.00030 0.00027 0.00034 0.00030 0.00076 0.00020 -0.00098 0.00044 0.00030 -0.00004 -0.00053 -0.00041 0.00022 0.00042 0.00038 -0.00030 -0.00042 -0.00027 0.00018 -0.00049 -0.00052 0.00058 0.00034 0.00024 -0.00015 -0.00045 -0.00065 0.00072 0.00047 0.00023 -0.00031 -0.00056 -0.00141 0.00154 -0.00006 0.00008 0.00023 0.00047 0.00061 0.00076 0.00068 0.00071 0.00105 0.00022 0.00025 0.00058 -0.00040 0.00271 0.00014 0.00324 0.00070 0.00061 0.00091 0.00046 0.00038 0.00067 0.00093 0.00084 0.00114 -0.00057 -0.00133 -0.00108 -0.00091 -0.00167 -0.00142 -0.00056 -0.00132 -0.00107 -0.00103 -0.00186 -0.00173 -0.00150 -0.00233 -0.00220 -0.00127 -0.00210 -0.00197 0.00443 -0.00170 0.00003 -0.00005 -0.00018 0.00005 -0.00019 0.00009 0.00004 -0.00020 0.00005 0.00015 -0.00011 0.00016 -0.00015 0.00009 -0.00053 -0.00031 0.00087 -0.00075 -0.00028 0.00027 0.00104 0.00041 -0.00063 -0.00080 -0.00044 0.00096 0.00065 0.00020 -0.00055 -0.00005 0.00083 -0.00011 0.00021 -0.00045 -0.00039 -0.00022 0.00095 -0.00037 -0.00030 -0.00048 0.00040 -0.00002 -0.00124 0.00129 -0.00009 -0.00072 -0.00069 -0.00100 -0.00164 -0.00160 -0.00185 -0.00185 -0.00269 -0.00104 -0.00103 -0.00188 -0.00408 -0.00144 -0.00503 -0.00240 -0.00297 -0.00286 -0.00322 -0.00231 -0.00219 -0.00255 -0.00314 -0.00302 -0.00338 0.00193 0.00300 0.00231 0.00218 0.00325 0.00255 0.00201 0.00308 0.00238 0.00295 0.00380 0.00373 0.00359 0.00445 0.00438 0.00372 0.00457 0.00450 0.00758 -0.00104 0.00077 0.00103 -0.00189 0.00091 0.00053 0.00033 0.00033 0.00048 0.00031 0.00039 0.00019 0.00042 0.00020 0.00039 0.00023 -0.00011 -0.00011 -0.00030 0.00001 0.00023 0.00050 0.00000 -0.00041 -0.00038 -0.00007 0.00067 0.00023 -0.00007 -0.00037 -0.00054 0.00031 0.00047 0.00055 -0.00020 -0.00054 -0.00066 0.00030 0.00036 0.00017 -0.00025 0.00010 -0.00043 -0.00249 0.00297 -0.00015 -0.00064 -0.00046 -0.00054 -0.00102 -0.00085 -0.00116 -0.00113 -0.00164 -0.00081 -0.00078 -0.00129 -0.00448 0.00126 -0.00489 0.00085 -0.00228 -0.00225 -0.00231 -0.00185 -0.00182 -0.00188 -0.00221 -0.00218 -0.00224 0.00136 0.00167 0.00122 0.00127 0.00158 0.00113 0.00145 0.00176 0.00131 0.00192 0.00194 0.00200 0.00209 0.00212 0.00218 0.00245 0.00247 0.00253 3.64941 2.34253 2.81762 2.83109 2.56132 2.93047 2.92510 2.08826 2.08311 2.91851 2.08807 2.08339 2.08166 2.08967 2.08411 2.09091 1.96238 2.23281 2.08772 1.81424 1.92180 1.97033 1.92020 1.95011 1.88680 1.80628 1.92560 1.96889 1.92145 1.95341 1.88775 1.79857 1.93126 1.91879 1.97610 1.95317 1.88525 1.79923 1.91844 1.91267 1.98807 1.95753 1.88611 2.08948 1.94285 2.25083 -0.18730 -2.30486 1.89733 2.97998 0.86242 -1.21858 -0.22060 -2.34623 1.86658 2.89769 0.77206 -1.29832 0.00847 -3.14038 -3.10581 0.02852 -0.66275 1.39238 -2.77738 1.39347 -2.83459 -0.72116 -2.77925 -0.72412 1.38930 0.51844 2.60527 -1.54224 -1.53889 0.54794 2.68362 2.64840 -1.54795 0.58773 0.53589 2.61380 -1.52004 -1.52213 0.55578 2.70512 2.66094 -1.54434 0.60501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000172 0.008387 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.708016e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 6 7 8 5 6 9 10 7 11 12 13 14 15 16 1.9272 1.2402 1.4906 1.4976 1.3564 1.5503 1.5476 1.1049 1.1022 1.5442 1.1048 1.1023 1.1015 1.1056 1.1028 1.1063 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 6 6 7 5 5 5 6 6 9 4 4 4 7 7 11 3 3 3 4 4 13 3 3 3 5 5 15 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 7 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 2 3 3 112.4232 127.9365 119.6239 103.9654 110.1103 112.8785 109.9902 111.7332 108.129 103.5141 110.3327 112.7711 110.0778 111.9262 108.1814 103.0815 110.6356 109.9116 113.1906 111.9199 108.0477 103.1261 109.9013 109.5677 113.8985 112.1724 108.0609 119.7431 111.46 128.7928 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 13 14 4 13 14 5 15 16 5 15 16 1 2 1 2 7 11 12 7 11 12 7 11 12 3 13 14 3 13 14 3 13 14 3 15 16 3 15 16 3 15 -10.7233 -132.0223 108.7353 170.7708 49.4718 -69.7707 -12.5727 -134.3639 107.0415 166.0717 44.2806 -74.314 0.7419 -180.003 -177.6693 1.5858 -37.8422 79.9064 -158.9999 79.9458 -162.3056 -41.2119 -159.1129 -41.3643 79.7294 29.6262 149.175 -88.4337 -88.2448 31.304 153.6953 151.6591 -88.7921 33.5992 30.5944 149.6487 -87.2064 -87.3318 31.7224 154.8674 152.3203 -88.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.628165 0.000000 2.672936 2.293333 0.000000 4.534706 4.618630 2.358274 0.000000 4.960199 4.253035 2.353425 1.523083 0.000000 3.058013 3.661379 1.460051 1.522395 2.383819 0.000000 4.062749 2.823862 1.456181 2.379139 1.520705 2.403061 0.000000 1.752856 1.232351 1.392437 3.715522 3.684699 2.549599 2.495500 0.000000 4.906422 4.935559 2.833581 1.096739 2.156052 2.159256 2.770383 4.095254 0.000000 5.227453 5.582084 3.296544 1.093268 2.195816 2.189919 3.353691 4.616557 1.774816 0.000000 5.221214 4.592734 2.814818 2.156375 1.096661 2.775368 2.158617 4.035686 3.049027 2.437078 0.000000 5.948582 5.011378 3.297260 2.195721 1.093356 3.357589 2.188913 4.586861 2.435916 2.699887 1.775642 0.000000 2.849324 4.002104 2.116547 2.186883 3.323372 1.093446 3.223134 2.827850 2.388420 2.741378 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0.00003 -0.01066 -0.00878 0.00482 -0.00764 -0.01023 -0.00826 0.00276 0.06033 -0.02991 0.01690 0.01667 -0.07771 -0.02317 0.00133 -0.00289 0.09231 -0.00557 -0.02480 0.09726 0.02123 -0.06361 0.03458 0.12493 -0.25304 0.08535 -0.59377 0.20030 0.33332 -0.38162 0.06712 -1.02759 -0.55230 -1.11030 -0.41363 -0.00537 -0.81053 0.16010 0.46727 0.76143 0.63304 0.60392 0.80625 0.00588 -0.70166 0.25726 -0.16065 -0.35573 -1.00476 -0.60141 0.50127 -1.11608 0.20020 0.75443 0.32352 -0.52455 -0.23703 0.30061 0.04068 0.69807 0.88267 0.28000 0.21432 -0.51296 0.21650 1.12903 0.76339 -1.21309 -0.07697 -1.21193 -0.16078 0.51193 0.92743 1.53475 -0.95800 0.45634 -1.09184 -1.16191 -0.67390 0.27085 0.34351 0.03377 0.00161 0.00266 -0.07043 -0.04710 -0.08366 -0.14408 0.08052 0.04346 0.03121 0.01608 -0.01373 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97459 1.01005 1.09499 0.89754 1.79734 1.79003 1.80105 0.22726 0.22767 0.22763 0.85951 0.76743 0.89960 0.84255 0.66594 0.95622 1.13250 0.85919 0.97587 0.84469 1.25227 1.07624 1.05978 0.37409 0.23441 0.37946 1.15917 0.83114 0.82645 0.63168 0.94441 0.95606 1.19076 0.03439 0.08740 0.41807 1.17423 0.81425 0.72657 0.60980 0.87881 0.88183 0.92998 0.11245 0.11194 0.20797 1.17423 0.81425 0.72610 0.61294 0.89122 0.87127 0.92872 0.13089 0.09428 0.20595 1.17428 0.81428 0.73666 0.60347 0.86022 0.83330 0.96575 0.07188 0.07400 0.24703 1.17428 0.81427 0.73892 0.60092 0.83488 0.85735 0.96759 0.05396 0.08571 0.24177 1.17446 0.81433 0.79581 0.32537 0.86272 0.85772 0.80498 0.12324 0.07080 0.19061 0.51746 0.25315 0.51694 0.24030 0.51734 0.25351 0.51678 0.24055 0.51773 0.22816 0.51855 0.24024 0.51597 0.22065 0.51806 0.24110 -4.9387 1.4243 0.0505 5.1403 -59.7666 -55.8569 -53.0726 3.4809 0.1874 -0.2906 -3.5346 0.3752 3.1594 3.4809 0.1874 -0.2906 -57.9373 -23.5133 -2.0921 -21.3849 -1.7032 -0.4784 -12.0152 -9.6436 -0.2106 -1.4325 -1145.9236 -425.3409 -83.7204 -44.0215 -2.9535 -50.5790 -4.0386 -4.4947 -1.5899 -267.0901 -197.9367 -82.5502 1.4484 -1.0164 -21.8448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.761060 0.000000 2.732486 2.342126 0.000000 4.551582 4.692687 2.379352 0.000000 5.026114 4.334007 2.382761 1.550255 0.000000 3.041359 3.726970 1.490613 1.547617 2.440581 0.000000 4.174616 2.893289 1.497603 2.430329 1.544152 2.483501 0.000000 1.927176 1.240165 1.356391 3.708754 3.665755 2.558857 2.467956 0.000000 4.941233 5.024296 2.865961 1.104887 2.191329 2.187467 2.834678 4.102954 0.000000 5.220024 5.656908 3.321347 1.102162 2.224097 2.207507 3.407036 4.617180 1.787001 0.000000 5.294238 4.682536 2.861206 2.194104 1.104794 2.847568 2.185471 4.035008 3.090689 2.471304 0.000000 6.025516 5.099468 3.329420 2.222857 1.102275 3.415120 2.206937 4.568320 2.465222 2.735325 1.787609 0.000000 2.808443 4.051299 2.142993 2.225061 3.384201 1.101468 3.300350 2.851754 2.423224 2.781942 3.913416 4.241622 0.000000 3.078513 4.124860 2.136998 2.212446 2.946305 1.105584 3.141214 2.958297 3.083174 2.441407 2.940954 3.996110 1.786084 0.000000 4.500160 2.729264 2.140851 3.383611 2.231633 3.306523 1.102762 2.680297 3.906018 4.246669 2.435399 2.790099 4.185887 3.719224 0.000000 4.615852 3.081481 2.139244 2.927733 2.213043 3.124821 1.106256 2.873430 2.914760 3.980993 3.087214 2.449733 3.688297 3.986985 1.787824 0.000000 3.1919875 1.1309042 0.8615286 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2252 LenP2D= 8089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.56D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -784.638766857783 -784.249449839487 0.389317018296 -784.669768493428 -0.420318653941 -784.854748104206 -0.184979610778 -784.859694330714 -0.004946226508 -784.868331325317 -0.008636994603 -784.868935448166 -0.000604122849 -784.868947024753 -0.000011576587 -784.868950335040 -0.000003310287 -784.869185462181 -0.000235127141 -784.869185646463 -0.000000184282 -784.869185539454 0.000000107009 -784.869185677791 -0.000000138337 -784.869185688471 -0.000000010680 -784.869185688707 -0.000000000236 -784.869185688733 -0.000000000026 -784.869185688733 0.000000000000 -784.869185689 17 7.825648092658e+02 -2.754692391953e+03 7.355001485983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897059. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94305077e+00 5.60352932e-01 1.98853359e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021004959 0.041289682 0.002839964 0.018731735 -0.023145232 -0.001211484 0.029727117 0.013820030 0.001040105 -0.006775078 0.004380433 -0.004849422 -0.006417514 -0.003035560 0.005238071 0.005566866 0.015089019 0.003476246 0.003655471 -0.018679414 -0.003497856 -0.057677874 -0.031312974 -0.002501811 -0.001417851 0.001186302 -0.005691694 -0.003197154 0.004449407 0.001880006 -0.001316509 -0.001279385 0.005858037 -0.003719974 -0.003935744 -0.001774149 0.002496911 0.006055541 -0.002146229 -0.001537479 0.008777662 0.005853771 0.002844785 -0.005377417 0.001580582 -0.001968410 -0.008282351 -0.006094139 0.057677874 0.014210459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.880506068561 -784.882015309321 -0.001509240760 -784.881594310955 0.000420998367 -784.882079783697 -0.000485472743 -784.882104290120 -0.000024506423 -784.882105218036 -0.000000927916 -784.882194738182 -0.000089520147 -784.882194881030 -0.000000142848 -784.882194830886 0.000000050144 -784.882194895526 -0.000000064640 -784.882194898599 -0.000000003073 -784.882194898974 -0.000000000375 -784.882194898986 -0.000000000012 -784.882194898983 0.000000000003 -784.882194899 14 7.820320337835e+02 -2.736623839713e+03 7.268607648843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15896466. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -100.685657 -18.773141 -14.060603 -10.046007 -9.954604 -9.954057 -9.923934 -9.923531 -9.164428 -6.989236 -6.977452 -6.976556 -0.988761 -0.893264 -0.758683 -0.729135 -0.691437 -0.610474 -0.557867 -0.517237 -0.473940 -0.443616 -0.418108 -0.404960 -0.398252 -0.385485 -0.361960 -0.351226 -0.335730 -0.333620 -0.312942 -0.266065 -0.260735 -0.241396 -0.229381 -0.037901 -0.032063 0.066116 0.070130 0.079594 0.090445 0.104486 0.116084 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0.05467 0.00607 -0.03051 -0.16009 0.11948 -0.04334 -0.06010 0.01132 0.12315 -0.05126 0.02000 -0.29670 -0.16173 0.00338 0.45699 0.16403 0.11998 0.01378 -0.16224 -0.45969 -0.95861 -0.00104 -0.06519 0.27097 -0.51091 0.52914 0.35793 -0.06332 -0.00320 -0.01077 0.00326 0.02131 0.01615 0.01418 0.01163 0.00039 -0.00516 0.01052 -0.00282 0.00392 0.00002 -0.00010 -0.00038 0.00049 0.00399 -0.00016 0.00046 -0.00051 0.00064 0.00000 -0.00030 0.00001 -0.01115 -0.00653 0.00576 -0.00475 -0.00956 -0.00956 -0.00597 0.05656 -0.04101 -0.00316 0.01966 0.08298 -0.02326 -0.00547 -0.01705 0.09892 0.00985 -0.01142 -0.09985 0.02793 -0.04392 0.02963 0.11721 0.07609 -0.23240 -0.59696 -0.08273 -0.15328 -0.53589 -0.06415 0.85247 -0.65722 -1.21518 -0.17811 0.20318 -0.32567 -0.76018 0.36723 0.57707 1.09072 0.56764 0.53915 0.17043 0.34406 0.24534 0.33066 -0.84747 -0.53936 -0.69741 -0.90537 -0.40697 0.00461 0.84961 -0.47488 -0.32473 -0.27655 0.17199 0.07612 -0.43072 1.03234 0.28984 -0.21681 -0.44639 0.27469 1.29567 0.08017 -1.34193 -0.14292 -1.04992 -0.05906 0.65903 1.29642 1.53465 0.01534 -0.91511 -0.78995 0.84688 -0.72100 0.20752 0.23021 0.03157 0.00500 0.00335 -0.04896 -0.04896 -0.08042 -0.13563 0.07646 -0.03062 0.02492 0.00957 -0.00938 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97473 1.01082 1.08764 0.91942 1.79744 1.78871 1.80085 0.22806 0.22887 0.22834 0.85105 0.73771 0.88915 0.89986 0.72316 0.99135 1.13256 0.85912 0.98200 0.84840 1.20819 1.07615 1.08462 0.34789 0.24841 0.38869 1.15922 0.83111 0.82993 0.63568 0.94599 0.95003 1.17797 0.02029 0.10824 0.41329 1.17428 0.81427 0.72524 0.62939 0.86917 0.86936 0.92569 0.11252 0.11227 0.21100 1.17428 0.81427 0.72499 0.63082 0.88114 0.85881 0.92496 0.12927 0.09498 0.20800 1.17436 0.81429 0.73729 0.62145 0.84734 0.81007 0.96635 0.07333 0.07015 0.24025 1.17436 0.81427 0.73850 0.62457 0.82339 0.83677 0.96336 0.06772 0.08192 0.23632 1.17460 0.81431 0.79015 0.37048 0.85656 0.82298 0.78016 0.10565 0.08209 0.18049 0.51384 0.25601 0.51301 0.24893 0.51361 0.25552 0.51291 0.24943 0.51229 0.22625 0.51268 0.24032 0.51226 0.22669 0.51292 0.24229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C H H H H H H H H -0.125023 -0.176046 -0.071742 -0.443176 -0.441540 -0.354875 -0.361171 0.022536 0.230155 0.238062 0.230868 0.237662 0.261452 0.247002 0.261047 0.244789 0.00000 -2.31288455e+00 2.27958498e-01 -4.15296078e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8788 0.5794 -0.0106 5.9073 -61.8167 -55.4977 -53.2667 1.7030 0.0413 -0.2849 -4.9564 1.3627 3.5937 1.7030 0.0413 -0.2849 -65.8381 -28.3572 -2.8671 -24.1130 -6.7315 -1.0027 -13.1414 -11.0473 -0.5364 -1.7497 -1174.2330 -461.0808 -84.8288 -63.1982 -6.0420 -64.2314 -6.2065 -7.1566 -4.6357 -279.4834 -200.9805 -88.3802 -0.0536 -1.7081 -25.6493 0 -784.8821949 3.625E-9 2.866E-4 -3.6849457,1.0131284,2.6718174,1.2661511,0.0307232,-0.2118193 C01 [X(C5H8Cl1N1O1)] -2.3128845 0.2279585 -0.004153 @ 0.000120582 0.000711865 -0.000114263 -0.000219311 0.000456775 -0.000206251 0.000590940 -0.000013299 -0.000093796 0.000062808 0.000182967 0.000019667 -0.000007170 -0.000127308 -0.000046408 0.000206974 0.000107628 -0.000129823 0.000268627 -0.000093591 0.000043645 -0.000604062 -0.001290755 0.000491152 -0.000065320 -0.000004193 -0.000137699 -0.000106974 0.000119083 -0.000046534 -0.000019488 0.000011004 0.000142973 -0.000103534 -0.000167728 0.000068986 0.000031002 0.000174602 0.000012526 -0.000057859 0.000165358 0.000162117 0.000005665 -0.000127141 -0.000003924 -0.000102879 -0.000105266 -0.000162369 125.5126 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000070937 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.5126 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9084.inp" -scrdir="/scratch/" chk=000070937-Freq.chk nprocshared=4 mem=3GB #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 000070937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 (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| 0.001243 0.000289 0.019700 0.006995 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.177882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 442.8488733437 104 236 104 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.761059 0.000000 2.732486 2.342127 0.000000 4.551581 4.692687 2.379352 0.000000 5.026114 4.334007 2.382760 1.550255 0.000000 3.041360 3.726970 1.490612 1.547616 2.440580 0.000000 4.174616 2.893289 1.497603 2.430330 1.544152 2.483501 0.000000 1.927176 1.240165 1.356391 3.708753 3.665755 2.558856 2.467955 0.000000 4.941233 5.024297 2.865961 1.104888 2.191330 2.187467 2.834679 4.102955 0.000000 5.220024 5.656908 3.321346 1.102162 2.224097 2.207506 3.407036 4.617180 1.787001 0.000000 5.294237 4.682536 2.861206 2.194104 1.104794 2.847568 2.185471 4.035008 3.090689 2.471304 0.000000 6.025516 5.099469 3.329420 2.222857 1.102275 3.415120 2.206937 4.568320 2.465222 2.735325 1.787609 0.000000 2.808443 4.051299 2.142993 2.225061 3.384201 1.101468 3.300350 2.851754 2.423224 2.781942 3.913416 4.241623 0.000000 3.078513 4.124860 2.136997 2.212445 2.946304 1.105585 3.141214 2.958297 3.083175 2.441407 2.940954 3.996110 1.786084 0.000000 4.500160 2.729264 2.140851 3.383611 2.231632 3.306523 1.102761 2.680297 3.906018 4.246669 2.435399 2.790099 4.185887 3.719224 0.000000 4.615851 3.081481 2.139244 2.927734 2.213043 3.124821 1.106256 2.873429 2.914760 3.980992 3.087214 2.449733 3.688297 3.986985 1.787824 0.000000 C5H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:4,5,6,7,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:16ClO1NCCCCC3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 3.1919884 1.1309043 0.8615287 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= 2346 NPrTT= 11516 LenC2= 2252 LenP2D= 8089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.56D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -784.682011754743 -784.282809716071 0.399202038672 -784.685401271277 -0.402591555207 -784.871636704027 -0.186235432749 -784.875872456623 -0.004235752596 -784.881028012880 -0.005155556257 -784.882060729164 -0.001032716284 -784.882091847701 -0.000031118537 -784.882102103909 -0.000010256208 -784.882102905673 -0.000000801763 -784.882148995540 -0.000046089867 -784.882149093932 -0.000000098392 -784.882149089926 0.000000004005 -784.882149104260 -0.000000014334 -784.882149105681 -0.000000001421 -784.882149105915 -0.000000000234 -784.882149105939 -0.000000000024 -784.882149105945 -0.000000000006 -784.882149106 18 7.820319298104e+02 -2.736623627071e+03 7.268606748109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15896638. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15889009. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.24D+02 5.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 1.03D+02 2.38D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 6.67D-01 1.21D-01. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 2.03D-04 2.58D-03. 27 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 2.62D-08 2.39D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 1.68D-12 1.45D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 2.83D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 224 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.687 3.314 77.524 -0.525 -1.045 46.322 135.047 6.032 156.932 -1.685 -4.478 73.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.300S Thu Jun 8 23:48:41 2017 -100.68567 -18.77314 -14.06061 -10.04600 -9.95460 -9.95406 -9.92394 -9.92354 -9.16444 -6.98925 -6.97746 -6.97657 -0.98876 -0.89327 -0.75868 -0.72914 -0.69143 -0.61047 -0.55787 -0.51724 -0.47394 -0.44362 -0.41811 -0.40496 -0.39825 -0.38549 -0.36196 -0.35123 -0.33573 -0.33363 -0.31294 -0.26606 -0.26074 -0.24139 -0.22938 -0.03790 -0.03206 0.06611 0.07013 0.07960 0.09044 0.10449 0.11609 0.12482 0.15580 0.16540 0.17676 0.18968 0.19550 0.21547 0.22769 0.23033 0.26151 0.26828 0.27337 0.27506 0.32355 0.32657 0.35651 0.35921 0.37518 0.39874 0.40507 0.43300 0.44958 0.49031 0.51185 0.60725 0.62243 0.65151 0.68247 0.68882 0.73428 0.76150 0.77895 0.84741 0.86499 0.87196 0.90831 0.93676 0.95784 0.97899 1.04552 1.07854 1.08429 1.09760 1.16785 1.17144 1.20770 1.35397 1.43611 1.62024 5.89351 5.92436 5.94028 8.76908 22.34543 22.46237 22.54140 22.59001 22.63551 31.44776 41.50665 217.65836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C H H H H H H H H -0.125021 -0.176016 -0.071843 -0.443180 -0.441791 -0.354831 -0.360870 0.022496 0.230177 0.238089 0.230909 0.237692 0.261446 0.246996 0.261009 0.244738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O N C C C C C -0.125021 -0.176016 -0.071843 0.025086 0.026810 0.153610 0.144877 0.022496 0.00000 2.22630377e+00 -6.67170404e-01 1.20266233e-02 8.76867230e+01 3.31368013e+00 7.75239113e+01 -5.24735064e-01 -1.04511648e+00 4.63216876e+01 -16.7851 -7.4280 -0.0037 -0.0032 -0.0031 11.6151 67.7458 97.4814 180.4161 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 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 67.7394 97.4470 180.3886 228.7324 236.2865 310.8267 372.7189 521.5978 567.2655 609.8357 695.5214 811.6680 858.9416 863.0726 916.2647 922.0419 984.4437 1062.0573 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