Gaussian 09 GINC-KIMIK2028 CBGUSER 000094830 EM64L-G09RevD.01 21-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 188.9756999999999 0 1 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11623.inp" -scrdir="/scratch/" chk=000094830.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 000094830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 14 11 9 10 7 8 11 9 12 10 13 1.7158 1.7157 1.3628 0.981 1.2288 1.3519 1.3518 1.3906 1.3904 1.454 1.3855 1.0851 1.3856 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 7 7 8 6 6 9 6 6 10 1 1 5 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 8 11 11 9 12 12 10 13 13 5 7 7 5 8 8 4 6 6 111.8118 116.3651 119.7323 120.1335 120.1341 117.9104 122.6822 119.4074 117.9005 121.3338 120.7656 114.7987 121.1601 124.0412 114.8033 121.1463 124.0504 121.6434 111.9782 126.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 13 13 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 4 6 1 7 2 8 9 12 9 12 10 13 10 13 3 4 3 4 1 5 1 5 2 5 2 5 -0.0046 -179.9896 -179.9457 0.0034 -179.9798 -0.0245 -0.005 -179.9977 179.9485 -0.0442 -0.0139 179.9861 -179.9674 0.0326 -0.0162 179.9996 179.9371 -0.0471 179.9568 0.0108 -0.0502 -179.9963 179.9826 0.0301 -0.0174 -179.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2901 LenP2D= 9997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01375 0.01636 0.01961 0.02184 0.02223 0.02245 0.02251 0.02274 0.02294 0.02297 0.02316 0.15050 0.16002 0.16201 0.17748 0.23579 0.24251 0.25000 0.25000 0.25075 0.25936 0.26213 0.28019 0.34061 0.35336 0.35495 0.38695 0.43853 0.44513 0.47440 0.48543 0.51454 0.52057 0.53988 0.55715 0.91369 RFO step: Lambda=-9.66018524D-06 EMin= 1.37508133D-02 1 2 3 0.00196441 0.00000205 0.00000000 0.00000145 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.43090 3.42931 2.63930 1.88156 2.36537 2.53882 2.54032 2.67737 2.67830 2.83026 2.66525 2.06111 2.66277 2.06363 1.91488 2.05506 2.09641 2.12781 2.05896 2.03698 2.11459 2.13162 2.03976 2.10599 2.13743 2.04267 2.07023 2.17028 2.04321 2.07210 2.16788 2.14459 1.95564 2.18295 0.00038 3.14113 -3.14155 -0.00008 -3.14150 0.00002 -0.00004 3.14157 -3.14154 0.00007 -0.00001 -3.14158 3.14149 -0.00008 0.00028 3.14101 -3.14122 -0.00049 3.14156 0.00009 -0.00005 -3.14152 3.14154 0.00002 -0.00007 -3.14159 0.00016 0.00010 -0.00048 -0.00077 -0.00113 -0.00034 -0.00023 -0.00015 -0.00019 -0.00091 -0.00021 -0.00012 -0.00029 -0.00011 -0.00026 0.00032 0.00004 -0.00027 0.00023 0.00002 0.00009 -0.00011 0.00000 0.00003 -0.00003 0.00012 0.00009 -0.00021 0.00009 0.00008 -0.00016 0.00034 -0.00050 0.00016 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00050 0.00008 0.00005 -0.00009 -0.00026 -0.00024 0.00000 0.00004 0.00001 -0.00010 -0.00007 -0.00010 -0.00006 0.00012 0.00005 0.00010 -0.00005 -0.00005 -0.00015 0.00002 0.00013 -0.00016 0.00004 0.00012 0.00008 -0.00017 0.00009 0.00007 -0.00015 0.00008 -0.00019 0.00009 0.00010 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 0.00055 -0.00084 -0.00151 -0.00123 -0.00061 -0.00040 -0.00020 -0.00030 -0.00229 -0.00037 -0.00035 -0.00055 -0.00032 -0.00161 0.00134 0.00018 -0.00104 0.00086 0.00016 0.00054 -0.00070 0.00004 0.00013 -0.00018 0.00062 0.00034 -0.00095 0.00049 0.00028 -0.00077 0.00132 -0.00193 0.00061 -0.00143 0.00161 -0.00013 0.00013 -0.00015 0.00000 0.00012 0.00006 0.00007 0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00149 0.00163 -0.00154 0.00158 0.00007 -0.00019 0.00013 -0.00012 0.00010 -0.00006 0.00009 -0.00007 0.00125 0.00104 -0.00076 -0.00145 -0.00132 -0.00087 -0.00064 -0.00020 -0.00026 -0.00229 -0.00047 -0.00041 -0.00064 -0.00038 -0.00149 0.00138 0.00028 -0.00109 0.00081 0.00001 0.00056 -0.00058 -0.00011 0.00017 -0.00006 0.00070 0.00017 -0.00087 0.00056 0.00013 -0.00069 0.00113 -0.00184 0.00071 -0.00142 0.00159 -0.00013 0.00012 -0.00015 0.00000 0.00012 0.00006 0.00007 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00147 0.00162 -0.00152 0.00157 0.00007 -0.00018 0.00013 -0.00012 0.00010 -0.00006 0.00009 -0.00007 3.43215 3.43035 2.63853 1.88010 2.36405 2.53795 2.53968 2.67717 2.67804 2.82797 2.66478 2.06070 2.66213 2.06325 1.91339 2.05644 2.09669 2.12672 2.05977 2.03700 2.11515 2.13104 2.03965 2.10616 2.13737 2.04337 2.07040 2.16941 2.04376 2.07223 2.16719 2.14572 1.95380 2.18366 -0.00104 -3.14046 3.14151 0.00004 3.14154 0.00002 0.00008 -3.14156 -3.14147 0.00008 -0.00002 -3.14158 3.14153 -0.00003 -0.00119 -3.14055 3.14045 0.00108 -3.14156 -0.00009 0.00008 3.14155 -3.14154 -0.00003 0.00002 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001128 0.000264 0.008347 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.920660e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 14 11 9 10 7 8 11 9 12 10 13 1.8156 1.8147 1.3967 0.9957 1.2517 1.3435 1.3443 1.4168 1.4173 1.4977 1.4104 1.0907 1.4091 1.092 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 11 9 7 7 8 6 6 9 6 6 10 1 1 5 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 8 11 11 9 12 12 10 13 13 5 7 7 5 8 8 4 6 6 109.7147 117.746 120.1154 121.9148 117.9698 116.7106 121.1568 122.1326 116.8697 120.6643 122.4659 117.0365 118.6157 124.3478 117.067 118.7226 124.2104 122.8758 112.0502 125.074 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002 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 14 14 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 13 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 4 6 1 7 2 8 9 12 9 12 10 13 10 13 3 4 3 4 1 5 1 5 2 5 2 0.0216 -180.0264 180.0026 -0.0046 180.0054 0.0012 -0.0023 -180.0014 -179.9971 0.0039 -0.0007 -179.9995 179.9943 -0.0046 0.016 -180.0332 180.0212 -0.0281 -180.0021 0.0052 -0.0031 180.0042 -180.0029 0.0014 -0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.162809 0.000000 5.161640 6.299886 0.000000 6.315786 5.447101 2.263662 0.000000 2.591779 2.591714 4.924105 5.075425 0.000000 3.978058 3.977750 2.335419 2.396519 2.795257 0.000000 2.706181 4.442880 2.662765 3.619977 2.417448 1.390578 0.000000 4.443174 2.706040 3.628863 2.888689 2.417604 1.390436 2.405175 0.000000 1.715785 3.847717 4.048105 4.771240 1.351893 2.378408 1.385455 2.728734 0.000000 3.847729 1.715704 4.710990 4.268316 1.351819 2.378277 2.728515 1.385588 2.297430 0.000000 5.171069 5.170814 1.362762 1.228811 4.249207 1.453951 2.465293 2.465178 3.718403 3.718344 0.000000 2.854378 5.525408 2.347449 3.956904 3.379687 2.177340 1.085125 3.406693 2.138541 3.812346 2.728223 0.000000 5.527585 2.878591 4.036227 2.634781 3.390114 2.163790 3.398789 1.085666 3.813948 2.153484 2.705149 4.324312 0.000000 6.115896 7.100751 0.981029 2.375802 5.877062 3.203561 3.643555 4.397726 5.028748 5.575088 1.952695 3.275442 4.630289 0.000000 0.8667568 0.6654843 0.3764506 -10.06561 -10.01893 -10.01829 -9.97178 -9.95310 -9.95165 -9.20874 -9.20822 -7.03422 -7.03372 -7.02092 -7.02040 -7.01954 -7.01900 -1.06307 -0.97455 -0.94007 -0.84854 -0.80759 -0.79607 -0.70817 -0.67227 -0.60642 -0.58139 -0.51987 -0.49580 -0.46036 -0.44702 -0.43999 -0.43217 -0.42613 -0.41930 -0.38143 -0.36144 -0.35483 -0.31843 -0.30441 -0.29792 -0.28919 -0.28082 -0.26251 -0.25553 -0.25019 -0.13028 -0.07987 -0.02972 -0.00360 0.01909 0.02599 0.07149 0.09822 0.13108 0.14313 0.16735 0.16919 0.18477 0.21021 0.22062 0.25543 0.25761 0.27629 0.29048 0.30029 0.30059 0.33798 0.35090 0.35542 0.37342 0.38150 0.39024 0.39986 0.41230 0.42913 0.43623 0.46617 0.50501 0.50973 0.56005 0.58072 0.59700 0.61040 0.61490 0.62526 0.63531 0.65801 0.68538 0.69193 0.70154 0.70810 0.72010 0.74433 0.77338 0.79088 0.81640 0.83045 0.87911 0.92996 0.93766 0.99868 1.02782 1.05268 1.10876 1.16201 1.27128 1.33711 1.43264 1.55562 1.69721 5.84646 5.85892 5.87473 5.87694 5.88072 5.88954 8.79808 8.89788 22.22023 22.44233 22.44656 22.55696 22.65248 22.72035 31.48951 41.43597 41.52061 217.70872 217.82358 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 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 -100.72758 -100.72707 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-0.05717 -0.06880 0.00000 0.00004 -0.00003 0.00921 0.00887 -0.00004 -0.02027 0.00765 0.00000 0.00007 0.00017 -0.00044 -0.29485 0.94236 0.95771 -0.00045 -0.18259 0.42274 -0.85860 0.28623 -0.29564 -0.08256 0.08814 0.00003 0.73634 -0.01174 -0.10485 0.13140 0.30318 0.00619 -0.44872 -0.04545 0.39571 0.00017 -0.00058 0.00795 -0.11863 -0.00165 0.46683 0.26418 0.39085 -0.16856 0.00769 0.13523 -0.07034 0.08460 0.04127 -0.00016 -0.14731 0.00039 0.00041 -0.07053 -0.00008 0.16371 0.10194 -0.61474 0.35498 -0.00227 0.79822 -1.45432 -0.42940 -0.67796 0.31776 0.06098 0.96814 -0.86605 -0.44496 0.25859 -0.01131 0.22005 0.28278 -0.16820 -0.13722 -0.34246 -0.00001 0.00002 0.00033 0.00814 0.00632 -0.00115 -0.06949 -0.01689 -0.02640 -0.05478 -0.03295 -0.07499 -0.02056 -0.03328 0.01144 -0.00975 -0.00413 -0.01449 -0.00326 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97469 1.00940 1.09617 0.90777 1.79805 1.78887 1.80171 0.22698 0.22769 0.22742 0.87190 0.75491 0.90992 0.81672 0.61700 0.94228 0.74383 1.22401 0.97471 1.00937 1.09647 0.90773 1.79684 1.79005 1.80171 0.22707 0.22759 0.22741 0.85666 0.77006 0.91008 0.79166 0.64066 0.94174 1.13227 0.85946 0.94905 0.87428 1.06714 1.14797 1.26567 0.27082 0.34966 0.50960 1.13250 0.85917 0.97535 0.85064 1.23333 1.14769 1.00971 0.35517 0.29599 0.36284 1.15973 0.83031 0.88901 0.72513 1.16995 0.91767 0.85048 0.25286 -0.19528 0.26366 1.17431 0.81395 0.76708 0.35357 0.91099 0.94693 0.78616 -0.08633 -0.22047 0.22624 1.17429 0.81398 0.75242 0.52979 0.91756 0.96634 0.76740 -0.06574 0.15451 0.19810 1.17429 0.81400 0.75197 0.52751 0.91424 0.96760 0.76979 -0.04257 0.15992 0.19395 1.17433 0.81406 0.76464 0.55397 0.92646 0.84167 0.82561 0.19209 -0.00646 0.23643 1.17433 0.81409 0.76615 0.54317 0.92133 0.84650 0.82672 0.18053 0.00424 0.23635 1.17452 0.81387 0.80962 0.16452 0.93579 0.81341 0.74543 0.14570 0.09125 0.16360 0.50744 0.19183 0.50716 0.19730 0.47382 0.12796 -3.0963 1.3911 0.0004 3.3945 -78.6474 -76.4168 -75.4787 -7.6166 -0.0081 -0.0014 -1.7998 0.4308 1.3689 -7.6166 -0.0081 -0.0014 -142.5665 -3.1114 -0.0014 -26.4789 30.6035 0.0241 -30.0145 -1.5630 -0.0014 -0.0048 -1707.0947 -1337.1472 -75.7851 -123.9332 -0.1478 3.0876 0.0227 0.0006 0.0430 -535.8254 -315.5818 -244.0405 0.0249 -0.0084 4.6972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.385418 0.000000 5.343809 6.460499 0.000000 6.478395 5.487875 2.327081 0.000000 2.705307 2.705614 5.026818 5.109393 0.000000 4.084558 4.085534 2.400910 2.442211 2.809591 0.000000 2.781760 4.579666 2.772566 3.709008 2.435640 1.416804 0.000000 4.577393 2.781434 3.701627 2.890652 2.433631 1.417295 2.455827 0.000000 1.815556 3.960130 4.181400 4.848507 1.343485 2.406843 1.410389 2.762078 0.000000 3.960837 1.814710 4.808337 4.295190 1.344280 2.408204 2.765197 1.409080 2.300791 0.000000 5.329589 5.277230 1.396656 1.251699 4.306697 1.497709 2.548342 2.498594 3.806165 3.775407 0.000000 2.937504 5.669727 2.441425 4.043209 3.418596 2.189968 1.090692 3.451212 2.194354 3.855548 2.793400 0.000000 5.669018 2.944623 4.072922 2.587748 3.420774 2.186309 3.449136 1.092026 3.853917 2.197732 2.703996 4.362139 0.000000 6.322268 7.234770 0.995677 2.414671 5.979738 3.267101 3.766243 4.453385 5.173574 5.661804 1.969832 3.399135 4.638176 0.000000 0.8035938 0.6431012 0.3572226 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= 126 126 126 126 126 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2887 LenP2D= 9892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.60D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1354.81145942066 -1354.76903783350 0.042421587159 -1354.95608338294 -0.187045549439 -1354.83258971448 0.123493668457 -1355.02544860492 -0.192858890438 -1355.04024545678 -0.014796851862 -1355.04141764111 -0.001172184332 -1355.04156549882 -0.000147857706 -1355.04157274290 -0.000007244082 -1355.04157416243 -0.000001419528 -1355.04180060625 -0.000226443828 -1355.04180075039 -0.000000144139 -1355.04180063336 0.000000117032 -1355.04180079971 -0.000000166352 -1355.04180080433 -0.000000004616 -1355.04180080447 -0.000000000144 -1355.04180080450 -0.000000000031 -1355.04180080449 0.000000000012 -1355.04180080 18 1.351427550123e+03 -4.661072267911e+03 1.225863007294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21818704e+00 5.47315061e-01 1.61240450e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 7 6 6 6 6 6 6 1 1 1 0.019730691 0.041014782 0.000014689 0.021896576 -0.039671956 -0.000002840 0.000278122 0.028857145 0.000008667 -0.017828771 -0.034868881 -0.000016235 -0.005055150 0.000074278 -0.000018730 0.004068828 0.003563392 0.000043475 -0.003247941 0.020717442 0.000008126 -0.008204412 -0.019255066 -0.000040597 0.007295315 -0.033101400 -0.000067559 0.004174695 0.031639710 0.000077380 -0.003530955 0.005212361 -0.000003947 -0.005247784 0.001232255 0.000001301 -0.004045729 -0.003299857 -0.000006005 -0.010283484 -0.002114207 0.000002276 0.041014782 0.015273387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.05592527804 -1355.05600797738 -0.000082699336 -1355.05598418181 0.000023795566 -1355.05603488667 -0.000050704858 -1355.05603732089 -0.000002434216 -1355.05603741912 -0.000000098235 -1355.05603755513 -0.000000136012 -1355.05603755706 -0.000000001928 -1355.05603755742 -0.000000000356 -1355.05603755745 -0.000000000031 -1355.05603755744 0.000000000008 -1355.05603756 11 1.350583312556e+03 -4.624382453754e+03 1.208026027538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.725080 -100.724633 -18.844488 -18.800719 -14.054183 -10.075425 -10.031718 -10.031546 -9.984678 -9.964797 -9.964223 -9.204025 -9.203574 -7.030001 -7.029567 -7.016312 -7.015858 -7.015253 -7.014785 -1.050854 -0.971215 -0.940708 -0.821423 -0.796839 -0.783811 -0.708657 -0.664567 -0.614862 -0.576577 -0.515073 -0.494388 -0.461828 -0.440102 -0.438134 -0.430864 -0.425239 -0.415857 -0.380069 -0.366452 -0.341593 -0.317125 -0.305982 -0.293159 -0.287368 -0.284079 -0.268925 -0.263617 -0.254525 -0.136936 -0.091623 -0.046723 -0.042680 -0.020594 0.011887 0.055254 0.088038 0.119900 0.126106 0.157361 0.164622 0.169460 0.196158 0.220476 0.236910 0.256096 0.270503 0.284018 0.292400 0.298884 0.332188 0.336517 0.348446 0.367352 0.373419 0.375374 0.389030 0.407703 0.418184 0.429352 0.453528 0.483898 0.503118 0.553708 0.563515 0.573805 0.599028 0.611354 0.614812 0.625154 0.660965 0.683731 0.688306 0.695986 0.701406 0.713606 0.740746 0.763155 0.788693 0.805320 0.826567 0.870063 0.921773 0.934338 0.979931 1.016838 1.046682 1.094722 1.144279 1.259762 1.312352 1.418124 1.549176 1.682207 5.849627 5.860300 5.876286 5.878408 5.883599 5.893454 8.751237 8.843382 22.213937 22.425873 22.434630 22.530257 22.629472 22.682087 31.476523 41.425811 41.505875 217.647608 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97499 1.00981 1.09636 0.91564 1.79798 1.78721 1.80191 0.22741 0.22836 0.22772 0.86564 0.72697 0.90869 0.84920 0.64550 0.96159 0.74385 1.22399 0.97500 1.00980 1.09661 0.91542 1.79732 1.78786 1.80191 0.22746 0.22829 0.22771 0.85732 0.73544 0.90881 0.83611 0.65619 0.96082 1.13235 0.85939 0.95316 0.89142 1.05076 1.13215 1.26488 0.26970 0.36156 0.51301 1.13256 0.85912 0.97915 0.86014 1.23873 1.11963 1.00888 0.36989 0.28807 0.36893 1.15965 0.83042 0.88360 0.71239 1.17794 0.92128 0.85903 0.24723 -0.22763 0.26671 1.17440 0.81401 0.76434 0.40238 0.88985 0.93183 0.77566 -0.07783 -0.21553 0.23513 1.17436 0.81402 0.75442 0.54944 0.90461 0.95731 0.75688 -0.06488 0.15334 0.20273 1.17436 0.81402 0.75450 0.54867 0.90326 0.95916 0.75599 -0.05195 0.15565 0.19959 1.17444 0.81413 0.75733 0.59757 0.89692 0.82026 0.81567 0.17803 -0.00362 0.23178 1.17443 0.81415 0.75796 0.59474 0.89463 0.82319 0.81600 0.17268 0.00166 0.23172 1.17463 0.81390 0.80802 0.22206 0.91297 0.80256 0.72884 0.14138 0.08226 0.16941 0.50405 0.19588 0.50289 0.19920 0.46838 0.13337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C H H H 0.007197 0.010102 -0.428375 -0.225100 0.169372 0.305763 -0.202229 -0.213254 -0.282511 -0.281164 0.143966 0.300069 0.297913 0.398251 0.00000 -1.37282020e+00 5.26881455e-01 3.18160771e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4894 1.3392 0.0008 3.7375 -78.4800 -78.2841 -76.1249 -7.1554 0.0015 -0.0008 -0.8503 -0.6545 1.5048 -7.1554 0.0015 -0.0008 -153.4886 -2.8200 0.0133 -30.0391 29.6227 0.0066 -31.5624 -1.4785 0.0048 0.0021 -1754.0587 -1443.6059 -76.9736 -126.1212 0.1424 -1.6967 -0.0293 0.1222 -0.0283 -575.5429 -329.0775 -262.8481 -0.0179 0.0424 3.0376 0 -1355.0560376 5.051E-9 2.99E-4 -0.6321768,-0.4865749,1.1187517,-5.319852,0.0010851,-0.00063 C01 [X(C6H3Cl2N1O2)] -1.3728202 0.5268815 0.0003182 @ 0.000079679 0.000141451 0.000002298 0.000046450 -0.000088487 -0.000002482 -0.000193845 -0.000187681 0.000026973 0.000662241 0.000918731 0.000038628 -0.000712081 0.000064964 0.000004941 -0.000674497 -0.000117228 0.000024529 -0.000136184 -0.000186445 0.000008115 0.000156083 0.000226819 0.000001055 0.000125283 -0.000129042 -0.000014526 -0.000021634 0.000050445 0.000005407 -0.000335328 -0.000664210 -0.000097625 0.000148067 -0.000051208 0.000000705 0.000073444 0.000086006 -0.000000445 0.000782321 -0.000064114 0.000002426 188.9756999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000094830 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.9756999999999 0 1 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11948.inp" -scrdir="/scratch/" chk=000094830-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 000094830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 (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| 0.000911 0.000300 0.007825 0.002157 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.323132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.7170451278 132 300 132 48 48 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.385418 0.000000 5.343809 6.460500 0.000000 6.478395 5.487875 2.327082 0.000000 2.705307 2.705615 5.026818 5.109393 0.000000 4.084558 4.085534 2.400911 2.442211 2.809591 0.000000 2.781761 4.579667 2.772565 3.709007 2.435640 1.416803 0.000000 4.577394 2.781435 3.701627 2.890651 2.433632 1.417294 2.455827 0.000000 1.815556 3.960130 4.181399 4.848507 1.343485 2.406842 1.410390 2.762079 0.000000 3.960837 1.814711 4.808337 4.295190 1.344280 2.408203 2.765197 1.409080 2.300791 0.000000 5.329589 5.277231 1.396657 1.251698 4.306698 1.497710 2.548342 2.498594 3.806166 3.775407 0.000000 2.937504 5.669727 2.441425 4.043209 3.418595 2.189967 1.090691 3.451212 2.194353 3.855547 2.793401 0.000000 5.669018 2.944624 4.072921 2.587747 3.420774 2.186308 3.449135 1.092026 3.853917 2.197732 2.703996 4.362139 0.000000 6.322267 7.234770 0.995677 2.414671 5.979738 3.267101 3.766242 4.453385 5.173574 5.661803 1.969831 3.399135 4.638175 0.000000 C6H3Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14ClClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s5s7;s2s5s8;s3s4s6;s7;s8;s3;/rC:;;;;;;;;;;;;;; 0.8035937 0.6431012 0.3572226 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= 3240 NPrTT= 16169 LenC2= 2887 LenP2D= 9892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.60D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1354.83603360060 -1354.74597599785 0.090057602752 -1354.95645926935 -0.210483271504 -1354.82610103285 0.130358236506 -1355.03459624037 -0.208495207524 -1355.05332315789 -0.018726917517 -1355.05552359341 -0.002200435523 -1355.05583381229 -0.000310218875 -1355.05585368342 -0.000019871137 -1355.05585618342 -0.000002499994 -1355.05600296367 -0.000146780248 -1355.05600306908 -0.000000105411 -1355.05600298660 0.000000082478 -1355.05600312177 -0.000000135175 -1355.05600313044 -0.000000008671 -1355.05600313095 -0.000000000508 -1355.05600313103 -0.000000000075 -1355.05600313104 -0.000000000011 -1355.05600313 18 1.350583361293e+03 -4.624382490509e+03 1.208026080958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.96D-15 2.22D-09 XBig12= 3.36D+02 1.09D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.96D-15 2.22D-09 XBig12= 1.01D+02 2.69D+00. 42 vectors produced by pass 2 Test12= 8.96D-15 2.22D-09 XBig12= 7.43D-01 2.16D-01. 42 vectors produced by pass 3 Test12= 8.96D-15 2.22D-09 XBig12= 1.96D-03 6.72D-03. 41 vectors produced by pass 4 Test12= 8.96D-15 2.22D-09 XBig12= 7.74D-07 1.58D-04. 12 vectors produced by pass 5 Test12= 8.96D-15 2.22D-09 XBig12= 1.71D-10 2.13D-06. 2 vectors produced by pass 6 Test12= 8.96D-15 2.22D-09 XBig12= 2.85D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 223 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.261 -0.493 133.470 -0.011 0.003 35.747 224.168 5.854 293.957 -0.023 0.014 50.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.400S 2017-06-21T03:16:32.000+02:00 -100.72508 -100.72463 -18.84448 -18.80072 -14.05418 -10.07542 -10.03172 -10.03154 -9.98468 -9.96480 -9.96422 -9.20403 -9.20357 -7.03000 -7.02956 -7.01632 -7.01585 -7.01526 -7.01478 -1.05085 -0.97121 -0.94071 -0.82142 -0.79684 -0.78381 -0.70866 -0.66457 -0.61486 -0.57657 -0.51507 -0.49439 -0.46183 -0.44010 -0.43813 -0.43086 -0.42524 -0.41585 -0.38007 -0.36645 -0.34159 -0.31713 -0.30598 -0.29315 -0.28736 -0.28408 -0.26892 -0.26361 -0.25453 -0.13694 -0.09162 -0.04672 -0.04268 -0.02059 0.01189 0.05525 0.08805 0.11990 0.12611 0.15737 0.16462 0.16946 0.19617 0.22047 0.23690 0.25609 0.27049 0.28402 0.29239 0.29888 0.33221 0.33653 0.34846 0.36736 0.37344 0.37538 0.38903 0.40770 0.41819 0.42935 0.45353 0.48390 0.50314 0.55372 0.56352 0.57381 0.59903 0.61136 0.61482 0.62516 0.66096 0.68373 0.68830 0.69605 0.70144 0.71365 0.74075 0.76316 0.78869 0.80532 0.82656 0.87005 0.92178 0.93433 0.97993 1.01683 1.04664 1.09471 1.14421 1.25974 1.31235 1.41812 1.54918 1.68221 5.84964 5.86031 5.87634 5.87845 5.88361 5.89346 8.75124 8.84338 22.21394 22.42587 22.43463 22.53026 22.62947 22.68209 31.47653 41.42582 41.50588 217.64761 217.75359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O N C C C C C C H H H 0.007187 0.010090 -0.428368 -0.225096 0.169369 0.305776 -0.202275 -0.213273 -0.282513 -0.281105 0.143970 0.300060 0.297926 0.398251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O N C C C C C C 0.007187 0.010090 -0.030117 -0.225096 0.169369 0.305776 0.097785 0.084653 -0.282513 -0.281105 0.143970 0.00000 -1.39981720e+00 4.50143740e-01 3.18179730e-04 1.22260649e+02 -4.92569600e-01 1.33469512e+02 -1.12149906e-02 3.05129931e-03 3.57465431e+01 0.0024 0.0027 0.0033 5.7839 7.6091 8.4182 57.5898 116.2070 140.3443 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 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 57.5487 116.2014 140.3426 174.1156 179.7644 196.6200 320.2776 333.5219 386.4829 433.4886 474.5445 527.4851 568.6789 601.6408 624.8809 712.8686 739.3929 769.7387 815.8680 916.0056 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