Gaussian 09 GINC-KIMIK2019 CBGUSER 000178730 EM64L-G09RevD.01 13-Sep-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 99.49520000000001 0 1 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29032.inp" -scrdir="/scratch/" chk=000178730.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 000178730 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 3 4 4 4 5 6 6 5 5 6 4 5 7 8 6 9 10 11 12 13 1.7817 1.4343 1.4352 1.509 1.5173 1.0937 1.0971 1.5136 1.0933 1.0961 1.0935 1.0953 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 2 2 3 2 2 2 4 4 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 2 3 11 3 11 11 4 12 13 12 13 13 108.6929 102.4184 113.7554 108.9183 114.5041 109.343 107.7213 101.7989 113.6606 110.1192 112.8813 110.1214 108.1577 108.4393 111.5713 107.7633 106.7035 109.7577 112.5374 106.8873 107.714 109.7087 111.1804 112.6279 108.5977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 10 2 2 2 2 2 2 3 3 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 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 1 3 11 4 12 13 6 9 10 6 9 10 6 9 10 1 2 11 1 2 11 1 2 11 2 12 13 2 12 13 2 12 13 -110.0886 10.2216 132.4293 13.3231 -106.2377 135.7249 35.9479 157.6293 -80.847 160.0676 -78.2509 43.2728 -79.7735 41.908 163.4317 88.8623 -29.4151 -149.8557 -34.7578 -153.0352 86.5242 -155.7242 85.9983 -34.4423 -31.186 86.1137 -151.7412 -153.4048 -36.1051 86.0399 85.6073 -157.093 -34.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 13 13 13 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= 1485 NPrTT= 7167 LenC2= 1454 LenP2D= 5417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.07D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00787 0.02649 0.03398 0.04119 0.05059 0.05424 0.05606 0.06020 0.06953 0.07124 0.07140 0.08368 0.09696 0.11213 0.11411 0.11823 0.13859 0.17198 0.21332 0.24977 0.28903 0.31779 0.32272 0.33880 0.34116 0.34209 0.34365 0.34415 0.34428 0.34721 0.36518 0.42010 RFO step: Lambda=-5.31432196D-07. 1 2 0.00070624 0.00000053 0.00000456 0.00000452 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 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 3.74672 2.65935 2.84194 2.93706 2.89400 2.07698 2.09278 2.93401 2.08224 2.08258 2.07076 2.08395 2.08283 1.89347 1.77865 1.98310 1.93550 1.96937 1.89042 1.90285 1.80801 1.95894 1.91383 1.95608 1.92714 1.89866 1.93465 1.87300 1.77911 1.87074 1.92081 2.08245 1.85308 1.84462 1.87714 1.98442 1.97613 1.91918 -1.54476 0.49406 2.78366 -0.14525 -2.25840 1.97516 0.51582 2.62947 -1.54137 2.63953 -1.53002 0.58233 -1.49310 0.62054 2.73289 1.44350 -0.63550 -2.83158 -0.68965 -2.76864 1.31846 -2.79791 1.40628 -0.78980 -0.24886 1.77175 -2.30457 -2.36443 -0.34382 1.86304 1.79906 -2.46352 -0.25666 -0.00023 0.00014 0.00038 0.00006 -0.00005 -0.00001 -0.00001 -0.00008 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00010 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00066 0.00083 0.00100 0.00037 0.00003 -0.00011 -0.00002 0.00002 -0.00012 0.00003 0.00004 -0.00004 -0.00002 -0.00059 -0.00004 -0.00029 -0.00035 0.00022 -0.00023 0.00062 0.00019 -0.00034 -0.00012 -0.00009 -0.00018 0.00052 0.00031 0.00001 0.00023 -0.00021 -0.00099 0.00072 0.00000 -0.00035 -0.00028 0.00031 -0.00017 0.00041 0.00184 0.00190 0.00195 -0.00201 -0.00219 -0.00236 -0.00017 -0.00034 0.00001 -0.00008 -0.00024 0.00010 0.00025 0.00009 0.00043 -0.00079 -0.00104 -0.00005 -0.00053 -0.00079 0.00021 -0.00129 -0.00155 -0.00055 0.00137 0.00111 0.00181 0.00171 0.00145 0.00215 0.00125 0.00098 0.00168 -0.00137 0.00024 0.00040 0.00000 -0.00020 0.00011 -0.00005 -0.00015 0.00012 -0.00009 0.00003 -0.00006 0.00000 -0.00003 0.00019 0.00009 -0.00013 0.00016 -0.00010 -0.00019 -0.00002 -0.00009 0.00003 0.00030 0.00006 -0.00027 -0.00021 0.00033 0.00045 -0.00008 0.00023 -0.00070 -0.00003 -0.00013 -0.00018 0.00012 0.00017 0.00000 -0.00044 -0.00021 -0.00100 0.00022 0.00016 0.00031 0.00012 0.00043 0.00004 0.00049 0.00079 0.00041 0.00020 0.00050 0.00012 -0.00006 0.00005 0.00035 -0.00037 -0.00026 0.00004 -0.00016 -0.00005 0.00026 -0.00013 -0.00025 0.00001 -0.00017 -0.00028 -0.00003 -0.00007 -0.00019 0.00006 -0.00203 0.00107 0.00141 0.00036 -0.00018 0.00000 -0.00006 -0.00013 0.00000 -0.00005 0.00007 -0.00010 -0.00002 -0.00061 0.00015 -0.00020 -0.00047 0.00039 -0.00034 0.00043 0.00017 -0.00044 -0.00008 0.00022 -0.00013 0.00024 0.00011 0.00034 0.00068 -0.00029 -0.00076 0.00002 -0.00002 -0.00048 -0.00046 0.00043 0.00000 0.00042 0.00140 0.00169 0.00095 -0.00180 -0.00203 -0.00206 -0.00006 0.00008 0.00004 0.00040 0.00054 0.00050 0.00045 0.00059 0.00055 -0.00085 -0.00100 0.00030 -0.00090 -0.00105 0.00025 -0.00145 -0.00160 -0.00030 0.00123 0.00086 0.00181 0.00154 0.00117 0.00211 0.00116 0.00080 0.00174 3.74469 2.66043 2.84335 2.93742 2.89382 2.07698 2.09272 2.93387 2.08223 2.08253 2.07083 2.08384 2.08280 1.89286 1.77880 1.98289 1.93502 1.96976 1.89008 1.90328 1.80818 1.95850 1.91375 1.95630 1.92701 1.89891 1.93475 1.87333 1.77979 1.87045 1.92006 2.08247 1.85306 1.84414 1.87668 1.98485 1.97613 1.91959 -1.54336 0.49575 2.78461 -0.14704 -2.26043 1.97311 0.51577 2.62955 -1.54133 2.63993 -1.52947 0.58283 -1.49265 0.62113 2.73344 1.44265 -0.63650 -2.83127 -0.69055 -2.76969 1.31871 -2.79936 1.40468 -0.79010 -0.24763 1.77261 -2.30277 -2.36289 -0.34265 1.86516 1.80022 -2.46272 -0.25491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000061 0.002769 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.941731e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 3 4 4 4 5 6 6 5 5 6 4 5 7 8 6 9 10 11 12 13 1.9827 1.4073 1.5039 1.5542 1.5314 1.0991 1.1075 1.5526 1.1019 1.1021 1.0958 1.1028 1.1022 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 2 2 3 2 2 2 4 4 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 2 3 11 3 11 11 4 12 13 12 13 13 108.4878 101.9092 113.623 110.8957 112.8367 108.3131 109.0253 103.5914 112.2389 109.6544 112.075 110.4168 108.7854 110.8471 107.3148 101.9357 107.1855 110.0545 119.3158 106.1737 105.689 107.5522 113.6989 113.2238 109.9606 -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|-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 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 1 3 11 4 12 13 6 9 10 6 9 10 6 9 10 1 2 11 1 2 11 1 2 11 2 12 13 2 12 13 2 12 -88.5085 28.3076 159.4921 -8.3221 -129.3965 113.1685 29.5546 150.6574 -88.3142 151.2337 -87.6635 33.3649 -85.5483 35.5545 156.5829 82.7063 -36.4113 -162.2375 -39.514 -158.6316 75.5422 -160.3083 80.574 -45.2522 -14.2585 101.5138 -132.0424 -135.4717 -19.6994 106.7444 103.0785 -141.1492 -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 99.49520000000001 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.616910 0.000000 2.732153 2.368634 0.000000 3.324849 2.369132 1.508982 0.000000 1.781711 1.434274 1.517328 2.358827 0.000000 3.510602 1.435182 2.345647 1.513599 2.331594 0.000000 2.814659 3.315783 1.093730 2.191566 2.207975 3.330075 0.000000 3.657094 2.831607 1.097123 2.134063 2.146796 2.730096 1.769302 0.000000 4.377288 3.304999 2.190061 1.093262 3.333778 2.184724 2.701977 2.416362 0.000000 3.107797 2.837894 2.148577 1.096118 2.768440 2.152659 2.444218 3.034716 1.773016 0.000000 2.357778 2.076854 2.184035 3.298196 1.093525 3.149678 2.757039 2.378349 4.156837 3.827234 0.000000 4.410236 2.053317 2.817720 2.165351 2.948197 1.095332 3.871663 2.769614 2.417631 3.044129 3.499413 0.000000 3.961121 2.077055 3.295105 2.181856 3.167443 1.093553 4.170680 3.792211 2.731265 2.391171 4.045906 1.777532 0.000000 5.4216513 2.2496563 1.9599591 -9.90669 -9.16256 -6.98752 -6.97464 -6.97446 -0.98139 -0.78369 -0.73602 -0.66576 -0.55686 -0.53895 -0.47167 -0.45911 -0.41609 -0.39694 -0.37543 -0.34745 -0.33140 -0.30910 -0.28847 -0.25956 -0.25018 -0.21958 0.01990 0.06986 0.08962 0.09895 0.10455 0.11961 0.12725 0.14698 0.18516 0.18590 0.21299 0.21793 0.22859 0.25448 0.27136 0.29555 0.30646 0.33419 0.35701 0.36565 0.38768 0.39302 0.43819 0.45131 0.47596 0.60431 0.67456 0.72136 0.73729 0.79608 0.85740 0.87606 0.92184 0.94438 0.95383 0.97311 1.06266 1.07967 1.10358 1.17626 1.20300 1.20942 1.32303 1.73289 5.90892 5.91560 5.93105 8.68604 22.41841 22.51904 22.58178 22.65693 41.52480 217.57114 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 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-0.17990 -0.18760 0.34506 -0.99779 0.35500 0.24781 0.25212 -0.51949 0.44962 0.25355 -0.00353 0.00141 -0.00901 0.01050 0.02353 0.01565 -0.00567 0.00095 0.01244 0.00186 -0.00001 -0.00043 -0.00011 0.00413 -0.00035 0.00030 -0.00023 0.00017 -0.00021 -0.00004 -0.00939 0.00556 -0.00935 0.01542 -0.01242 0.03505 0.05177 0.00342 0.05035 0.08588 0.06854 -0.00556 -0.04113 -0.09578 -0.01457 -0.05218 0.01421 -0.21556 -0.16196 -0.23690 -0.26850 -0.29117 -0.60019 0.60446 -0.55722 1.16702 -0.50320 -0.35452 -0.97054 0.56814 -0.95969 0.32723 -0.04862 -0.78642 -0.94177 0.55244 -0.42042 -1.00697 0.26549 0.35837 0.88528 0.89926 0.17719 0.01217 -0.63019 -0.09377 0.20328 -0.43459 0.11100 1.36787 -1.68960 -0.30051 0.50846 0.32638 0.06570 1.96609 -0.39531 -1.34167 0.29208 0.56795 -0.49525 0.29546 0.02769 0.00668 -0.01276 0.01645 -0.06894 -0.14303 0.09310 0.04554 0.03178 0.00351 -0.00001 -0.00018 -0.00017 -0.00038 -0.00010 -0.00028 -0.00019 0.00004 -0.00006 -0.00002 0.01990 -0.01697 0.03221 0.08368 -0.06620 0.08928 -0.01367 -0.10329 0.12567 -0.12358 0.00142 -0.01826 -0.13095 0.08964 0.05740 0.06586 -0.01633 0.09702 -0.00658 0.00383 0.03591 -0.04484 -0.01778 0.09192 -0.02077 -0.04409 -0.05228 -0.02079 0.00661 -0.03494 -0.04200 0.01643 0.02772 0.09404 0.02437 0.01300 0.06006 0.07914 -0.04372 0.06386 -0.13694 0.01195 0.02754 -0.09886 -0.09386 -0.09247 0.04492 0.03509 0.17707 -0.36143 0.24803 0.29513 -0.05123 -0.18680 0.23858 0.66326 -0.10175 -0.86602 0.69968 -0.09059 0.38026 0.30233 0.00917 0.00163 -0.00376 0.01499 0.02198 0.01477 -0.00446 0.00279 0.01364 0.00290 0.00005 0.00011 0.00007 0.00337 0.00088 0.00019 0.00151 -0.00044 0.00027 0.00017 -0.00963 -0.00323 0.00333 0.00199 -0.02132 0.03169 0.00892 -0.03648 0.07293 -0.07615 0.02623 -0.01012 -0.09758 0.04504 0.05770 0.09362 -0.01614 0.14883 -0.02298 -0.21498 -0.13156 -0.42566 -0.41694 0.89117 -0.42546 -0.58459 -1.03440 -0.79352 0.60842 -0.40072 -0.49186 0.55898 0.37093 0.49338 0.62718 0.07779 1.11494 1.01433 -1.50980 0.75607 -1.23871 -0.00345 -0.02432 -0.39652 -0.31038 -0.51052 0.07917 -0.03341 -1.56887 0.37792 -1.02217 -0.57879 0.76211 0.57426 -0.34564 -1.42146 0.94018 1.79371 -1.55494 -0.34258 0.40832 -0.23909 -0.03913 -0.00885 0.03694 -0.10233 -0.09298 -0.10591 0.05442 0.06489 0.00247 -0.02131 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22405 0.97374 1.01213 1.08162 0.91172 1.79253 1.80259 1.79383 0.22804 0.22741 0.22802 0.79425 0.92061 0.81051 0.72983 0.96951 0.75485 1.13235 0.85936 0.95002 0.87237 1.01350 1.12769 1.29306 0.17523 0.33740 0.41411 1.17423 0.81423 0.73012 0.58361 0.88267 0.90120 0.91375 0.12232 0.16105 0.15614 1.17421 0.81427 0.72885 0.59600 0.91171 0.87268 0.91889 0.19922 0.08338 0.16175 1.17450 0.81402 0.74927 0.67781 0.82173 0.81783 0.90021 0.07261 0.10622 0.21922 1.17435 0.81423 0.74962 0.57415 0.77484 0.89609 0.94955 0.05842 0.10344 0.20314 0.51258 0.21439 0.51582 0.25773 0.51590 0.23983 0.51577 0.23880 0.51833 0.18309 0.52176 0.27301 0.52048 0.24682 -2.6057 2.0780 0.8751 3.4458 -44.0466 -45.3624 -41.3472 0.6371 2.2708 1.0768 -0.4612 -1.7770 2.2382 0.6371 2.2708 1.0768 -46.2046 1.2328 12.9190 -13.5943 -3.2413 5.8158 -10.9775 -2.0076 2.1745 -1.3192 -543.2261 -215.6056 -129.3212 -2.7614 17.8933 1.8056 1.7938 21.5077 -0.6938 -122.0557 -106.6820 -58.2918 -0.7436 8.2710 -0.2308 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.810217 0.000000 2.843183 2.366275 0.000000 3.336060 2.443990 1.554228 0.000000 1.982679 1.407269 1.531438 2.396515 0.000000 3.469384 1.503891 2.441384 1.552609 2.363116 0.000000 2.853649 3.317368 1.099090 2.234426 2.204498 3.394561 0.000000 3.812341 2.778108 1.107451 2.206782 2.153495 2.908689 1.796668 0.000000 4.411891 3.304979 2.219471 1.101873 3.343915 2.215990 2.790463 2.448019 0.000000 3.101779 3.062456 2.186861 1.102054 2.872770 2.195202 2.437252 3.082225 1.791851 0.000000 2.455695 2.058830 2.278023 3.420393 1.095797 3.309273 2.770985 2.537845 4.275597 3.941435 0.000000 4.503606 2.091591 3.079869 2.236755 3.124452 1.102779 4.116863 3.181183 2.434893 3.062126 3.901550 0.000000 3.571666 2.115718 3.300252 2.230469 3.033013 1.102186 4.106143 3.937367 2.903601 2.386162 3.998986 1.805766 0.000000 4.7613047 2.1394445 1.9381585 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7167 LenC2= 1451 LenP2D= 5353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.61D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -691.397538996931 -691.414316620572 -0.016777623641 -691.491795608821 -0.077478988249 -691.497236950324 -0.005441341503 -691.505763195965 -0.008526245640 -691.505803410134 -0.000040214170 -691.505812504764 -0.000009094630 -691.505932875426 -0.000120370663 -691.505933079269 -0.000000203843 -691.505933109715 -0.000000030446 -691.505933186898 -0.000000077183 -691.505933188823 -0.000000001925 -691.505933188979 -0.000000000156 -691.505933188986 -0.000000000007 -691.505933188979 0.000000000007 -691.505933189 15 6.896425427753e+02 -2.252814870301e+03 5.622937989275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02514361e+00 8.17560454e-01 3.44303521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 6 6 6 6 1 1 1 1 1 1 1 0.039101422 0.005204839 -0.030124527 0.016912590 -0.014721808 0.012987320 -0.000242049 0.014614852 0.009608193 -0.008101773 0.007230291 -0.016563576 -0.017482796 -0.003256786 0.028627657 -0.027407716 -0.004255699 -0.009173168 0.004709234 0.001855071 -0.000643818 -0.000874187 0.000101818 0.007494410 -0.004872347 0.002620396 0.000683105 0.001680906 0.001264678 -0.005453338 0.004743310 -0.003935869 0.001719636 -0.007887630 -0.001428932 0.005220073 -0.000278962 -0.005292851 -0.004381966 0.039101422 0.012557937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.520040863482 -691.520127727471 -0.000086863989 -691.520124969206 0.000002758266 -691.520129092606 -0.000004123401 -691.520221353016 -0.000092260409 -691.520221468638 -0.000000115622 -691.520221443260 0.000000025378 -691.520221515055 -0.000000071795 -691.520221519322 -0.000000004267 -691.520221519424 -0.000000000103 -691.520221519431 -0.000000000007 -691.520221519427 0.000000000003 -691.520221519 12 6.891033579294e+02 -2.234913575995e+03 5.537830876759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -100.661184 -18.797619 -10.007709 -9.959549 -9.923033 -9.918533 -9.139951 -6.964479 -6.952895 -6.952657 -0.981187 -0.741538 -0.720661 -0.668414 -0.558703 -0.540466 -0.468559 -0.452454 -0.415085 -0.386822 -0.370189 -0.344812 -0.334817 -0.307270 -0.296878 -0.247125 -0.238455 -0.231874 -0.031793 0.039138 0.083496 0.092700 0.098512 0.111464 0.119920 0.132997 0.181020 0.193173 0.206850 0.210805 0.231145 0.257729 0.267016 0.287281 0.304325 0.310882 0.350801 0.358707 0.365552 0.380274 0.404963 0.425682 0.470242 0.594819 0.676994 0.715888 0.745128 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-0.48279 -0.26305 -0.14033 0.54592 0.10159 -0.09589 1.27515 1.02749 -0.68525 0.56491 -1.01123 -0.16443 -1.00678 -0.80464 0.80707 1.47464 1.70051 -0.20670 0.37736 0.07264 -0.04195 -0.01062 -0.02111 0.01412 -0.06782 -0.14173 0.06580 0.06462 0.02173 0.00208 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22404 0.97393 1.01283 1.07500 0.93329 1.79399 1.80188 1.79153 0.22891 0.22820 0.22911 0.80114 0.90304 0.77006 0.84972 1.00549 0.77926 1.13244 0.85929 0.95704 0.88347 1.02644 1.16054 1.21587 0.20642 0.34732 0.39151 1.17431 0.81425 0.73153 0.60553 0.87062 0.89139 0.90373 0.12656 0.13390 0.17144 1.17429 0.81430 0.72738 0.61806 0.90226 0.85056 0.91432 0.19564 0.09291 0.16983 1.17471 0.81397 0.75910 0.66735 0.81121 0.81269 0.82503 0.08452 0.09227 0.20922 1.17447 0.81419 0.75136 0.60877 0.79015 0.89189 0.88644 0.09668 0.10556 0.17048 0.50932 0.22451 0.51049 0.26017 0.51296 0.24852 0.51233 0.23334 0.51350 0.19229 0.51611 0.25860 0.51491 0.24450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C H H H H H H H -0.145231 -0.180339 -0.423261 -0.459549 -0.250060 -0.290007 0.266169 0.229343 0.238524 0.254327 0.294209 0.225285 0.240590 0.00000 -1.23846862e+00 7.49245799e-01 3.92176241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1479 1.9044 0.9968 3.8118 -44.5066 -44.6324 -42.0257 0.8651 3.6566 1.7832 -0.7850 -0.9108 1.6959 0.8651 3.6566 1.7832 -45.5920 2.9707 14.4686 -12.0177 -2.3864 9.4843 -9.1141 -0.1668 1.9127 -1.6049 -530.6330 -221.2103 -164.3911 6.4152 35.9553 8.6821 3.2760 37.3216 0.9846 -120.3616 -111.6846 -65.2593 -1.5652 12.7207 0.7408 0 -691.5202215 2.458E-9 1.364E-4 -0.5836582,-0.6771903,1.2608485,0.6432168,2.7185864,1.3257642 C01 [X(C4H7Cl1O1)] -1.2384686 0.7492458 0.3921762 @ -0.000156215 -0.000011289 0.000179852 0.000202867 -0.000277369 0.000277071 0.000139706 -0.000000484 0.000033805 -0.000046997 -0.000088825 -0.000037962 0.000195816 0.000198575 -0.000192332 -0.000405570 0.000233604 -0.000308003 -0.000020321 0.000005313 -0.000003395 -0.000027815 -0.000044993 -0.000017303 0.000022752 0.000027361 0.000003763 0.000018502 -0.000017458 0.000015534 -0.000020193 -0.000023137 0.000027437 0.000050242 -0.000008004 0.000006175 0.000047225 0.000006705 0.000015359 99.49520000000001 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000178730 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 99.49520000000001 0 1 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17362.inp" -scrdir="/scratch/" chk=000178730-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 000178730 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (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| 0.000634 0.000202 0.024371 0.008736 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.970548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 300.5069214255 82 184 82 28 28 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.810217 0.000000 2.843183 2.366274 0.000000 3.336060 2.443990 1.554228 0.000000 1.982680 1.407268 1.531438 2.396516 0.000000 3.469384 1.503891 2.441385 1.552610 2.363116 0.000000 2.853648 3.317367 1.099090 2.234426 2.204498 3.394561 0.000000 3.812341 2.778108 1.107450 2.206782 2.153495 2.908689 1.796668 0.000000 4.411891 3.304979 2.219472 1.101873 3.343915 2.215990 2.790463 2.448019 0.000000 3.101779 3.062456 2.186862 1.102054 2.872770 2.195202 2.437253 3.082225 1.791852 0.000000 2.455695 2.058830 2.278023 3.420393 1.095796 3.309273 2.770985 2.537845 4.275597 3.941435 0.000000 4.503605 2.091591 3.079869 2.236755 3.124451 1.102778 4.116863 3.181182 2.434893 3.062126 3.901549 0.000000 3.571666 2.115718 3.300252 2.230469 3.033012 1.102185 4.106143 3.937367 2.903602 2.386162 3.998985 1.805766 0.000000 C4H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:4,3,6,5,1,2/rA:13ClOCCCCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s3;s3;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 4.7613046 2.1394446 1.9381587 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= 1485 NPrTT= 7167 LenC2= 1451 LenP2D= 5353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.61D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -691.431296135979 -691.434896340748 -0.003600204769 -691.495489924925 -0.060593584177 -691.502605750907 -0.007115825982 -691.519904179784 -0.017298428878 -691.519991647920 -0.000087468136 -691.520010397305 -0.000018749385 -691.520011386205 -0.000000988900 -691.520210576711 -0.000199190507 -691.520210686396 -0.000000109685 -691.520210709884 -0.000000023488 -691.520210772269 -0.000000062385 -691.520210774926 -0.000000002657 -691.520210775188 -0.000000000262 -691.520210775202 -0.000000000013 -691.520210775205 -0.000000000003 -691.520210775 16 6.891033678477e+02 -2.234913557938e+03 5.537830578900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6714816. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.60D-15 2.38D-09 XBig12= 8.21D+01 4.36D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.60D-15 2.38D-09 XBig12= 1.25D+01 9.88D-01. 39 vectors produced by pass 2 Test12= 3.60D-15 2.38D-09 XBig12= 1.12D-01 5.07D-02. 39 vectors produced by pass 3 Test12= 3.60D-15 2.38D-09 XBig12= 8.42D-05 1.34D-03. 22 vectors produced by pass 4 Test12= 3.60D-15 2.38D-09 XBig12= 3.46D-09 7.66D-06. 3 vectors produced by pass 5 Test12= 3.60D-15 2.38D-09 XBig12= 1.45D-13 4.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 181 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.956 2.154 45.644 -3.783 0.973 48.493 109.499 8.948 71.780 -17.020 -2.367 81.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT165.100S 2017-09-13T06:25:45.000+02:00 -100.66120 -18.79762 -10.00771 -9.95955 -9.92302 -9.91853 -9.13996 -6.96449 -6.95291 -6.95267 -0.98118 -0.74154 -0.72066 -0.66841 -0.55870 -0.54047 -0.46855 -0.45245 -0.41508 -0.38682 -0.37019 -0.34482 -0.33481 -0.30727 -0.29688 -0.24712 -0.23847 -0.23188 -0.03179 0.03914 0.08350 0.09270 0.09851 0.11147 0.11992 0.13299 0.18101 0.19318 0.20685 0.21080 0.23114 0.25772 0.26702 0.28721 0.30431 0.31090 0.35082 0.35875 0.36556 0.38024 0.40495 0.42569 0.47025 0.59476 0.67694 0.71581 0.74504 0.77726 0.83108 0.88030 0.90679 0.94378 0.95336 0.98185 1.02408 1.07182 1.08981 1.15678 1.17852 1.18739 1.33570 1.68410 5.92489 5.93260 5.95520 8.66048 22.40378 22.51004 22.57202 22.63090 41.49287 217.53089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C H H H H H H H -0.145198 -0.180320 -0.423294 -0.459490 -0.249970 -0.290179 0.266168 0.229332 0.238508 0.254316 0.294196 0.225299 0.240630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O C C C C -0.145198 -0.180320 0.072207 0.033335 0.044226 0.175750 0.00000 -1.30803340e+00 7.12053059e-01 1.75045525e-01 6.49560812e+01 2.15387547e+00 4.56442796e+01 -3.78308364e+00 9.72778830e-01 4.84933164e+01 -20.5939 0.0010 0.0019 0.0022 12.9539 22.9461 90.2246 150.9026 305.6674 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 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 90.0909 150.8407 305.6664 337.6050 521.1576 634.5844 739.2633 821.3579 861.9158 890.5759 915.3144 938.1928 1042.3933 1048.8948 1091.1403 1150.5544 1174.5854 1193.0972 1215.9585 1282.4728 1302.6682 1312.7839 1346.1220 1454.5238 1469.4558 1485.3504 3005.7726 3029.7326 3041.4013 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