Gaussian 09 GINC-KIMIK2033 CBGUSER 000246189 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 145.56689999999998 0 1 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3129.inp" -scrdir="/scratch/" chk=000246189.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 5 6 8 8 15 16 7 9 10 8 11 12 13 14 1.8 1.814 1.8068 1.2202 1.3943 1.0109 1.0042 1.5094 1.1113 1.1182 1.5068 1.1103 1.107 1.1079 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 2 2 2 7 7 9 2 2 2 8 8 11 1 1 1 5 5 13 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 6 15 16 16 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 4 6 6 103.4768 118.8519 122.737 115.7377 109.0921 107.1766 111.1208 111.9975 111.9138 105.4166 106.414 111.8634 108.114 110.0252 114.6797 105.8374 108.1899 106.9699 106.9826 112.9844 112.8329 108.5468 120.2558 122.8491 116.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 15 15 16 16 2 2 2 9 9 9 10 10 10 2 2 11 11 12 12 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 9 10 8 11 12 3 6 3 6 1 13 14 1 13 14 1 13 14 3 4 3 4 3 4 -90.7389 147.8038 33.1152 -68.2781 51.9107 168.0562 -7.1244 174.2759 -167.7918 13.6085 -174.9043 -56.6694 66.9359 -56.423 61.812 -174.5828 61.7119 179.9468 -56.4479 79.8573 -101.5825 -41.5128 137.0474 -160.6663 17.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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= 2628 NPrTT= 12436 LenC2= 2433 LenP2D= 8130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.33D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00558 0.00615 0.00737 0.01570 0.01771 0.03763 0.04545 0.05419 0.05545 0.05962 0.06666 0.06878 0.11226 0.11478 0.13917 0.13973 0.15263 0.15751 0.16031 0.16067 0.18781 0.20096 0.22386 0.23617 0.25008 0.25289 0.25330 0.25652 0.30147 0.31365 0.31670 0.31987 0.32499 0.32568 0.32854 0.32924 0.33049 0.45820 0.46875 0.46963 0.88757 RFO step: Lambda=-3.46048300D-07. 1 2 3 0.00168689 0.00000168 0.00000000 0.00000119 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.59523 3.59691 3.60115 2.39823 2.61374 1.92759 1.92406 2.87801 2.08173 2.08238 2.88269 2.07868 2.08340 2.07724 2.07841 1.75361 2.06319 2.13842 2.07844 1.91471 1.83351 1.88430 1.95022 1.96119 1.91446 1.93555 1.90068 1.82247 1.90629 1.98647 1.90966 1.90414 1.83886 1.83607 1.97037 1.96948 1.93489 2.13465 2.12335 2.02499 -1.49597 2.68852 0.64650 -1.16053 0.93761 2.97609 -0.03515 3.08547 -3.09079 0.02984 -3.09711 -1.05901 1.15196 -1.07095 0.96715 -3.10507 1.08981 3.12792 -0.94430 1.44810 -1.67266 -0.64670 2.51572 -2.78639 0.37602 0.00008 0.00006 0.00011 0.00015 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00015 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00003 -0.00005 0.00010 -0.00002 -0.00006 0.00004 -0.00002 0.00009 -0.00005 0.00006 -0.00003 -0.00010 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00006 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00015 0.00010 0.00026 0.00015 -0.00009 -0.00005 -0.00003 0.00010 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00007 -0.00015 0.00012 0.00001 0.00008 0.00001 -0.00019 -0.00009 0.00020 0.00044 -0.00029 0.00000 -0.00010 -0.00021 0.00017 -0.00005 0.00010 0.00004 -0.00011 -0.00006 0.00009 0.00002 -0.00009 0.00005 0.00195 0.00212 0.00185 0.00190 0.00186 0.00192 0.00061 0.00021 0.00004 -0.00037 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00005 0.00004 -0.00127 -0.00087 -0.00112 -0.00071 -0.00111 -0.00071 0.00045 0.00017 0.00022 0.00006 -0.00003 0.00014 0.00009 -0.00003 -0.00005 -0.00005 0.00046 -0.00002 -0.00004 0.00000 0.00001 -0.00038 -0.00005 -0.00016 0.00010 -0.00005 0.00072 -0.00027 -0.00016 0.00011 -0.00032 0.00005 -0.00008 0.00063 -0.00017 -0.00038 -0.00003 0.00016 -0.00010 -0.00012 0.00007 -0.00002 -0.00001 0.00014 0.00011 -0.00026 0.00003 -0.00017 -0.00004 -0.00142 -0.00165 -0.00139 -0.00046 -0.00056 0.00102 0.00093 -0.00063 -0.00061 -0.00058 0.00013 0.00015 0.00019 -0.00032 -0.00030 -0.00027 0.00219 0.00229 0.00236 0.00246 0.00279 0.00288 0.00030 0.00028 0.00048 0.00021 -0.00012 0.00010 0.00006 0.00007 -0.00005 -0.00005 0.00048 -0.00004 -0.00004 -0.00001 0.00001 -0.00022 0.00002 -0.00030 0.00021 -0.00004 0.00080 -0.00026 -0.00035 0.00002 -0.00012 0.00049 -0.00037 0.00063 -0.00028 -0.00059 0.00014 0.00011 0.00000 -0.00007 -0.00004 -0.00008 0.00008 0.00017 0.00003 -0.00020 0.00198 0.00196 0.00181 0.00048 0.00021 0.00053 0.00015 -0.00035 0.00106 0.00056 -0.00064 -0.00059 -0.00058 0.00011 0.00016 0.00018 -0.00030 -0.00025 -0.00023 0.00092 0.00142 0.00125 0.00175 0.00168 0.00218 3.59554 3.59719 3.60163 2.39844 2.61362 1.92769 1.92411 2.87808 2.08168 2.08233 2.88317 2.07864 2.08335 2.07723 2.07842 1.75339 2.06320 2.13812 2.07865 1.91467 1.83432 1.88404 1.94986 1.96121 1.91434 1.93604 1.90031 1.82310 1.90601 1.98588 1.90980 1.90425 1.83887 1.83600 1.97033 1.96940 1.93497 2.13481 2.12337 2.02479 -1.49399 2.69048 0.64832 -1.16005 0.93782 2.97662 -0.03499 3.08512 -3.08972 0.03039 -3.09776 -1.05960 1.15138 -1.07085 0.96731 -3.10490 1.08951 3.12767 -0.94454 1.44902 -1.67125 -0.64545 2.51747 -2.78471 0.37820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000048 0.004831 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.971805e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 5 6 8 8 15 16 7 9 10 8 11 12 13 14 1.9025 1.9034 1.9056 1.2691 1.3831 1.02 1.0182 1.523 1.1016 1.1019 1.5255 1.1 1.1025 1.0992 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 8 8 15 2 2 2 7 7 9 2 2 2 8 8 11 1 1 1 5 5 13 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 6 15 16 16 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 4 6 6 100.4745 118.2118 122.5225 119.0857 109.7047 105.0527 107.9627 111.7392 112.3678 109.6905 110.8989 108.9007 104.4196 109.2221 113.8161 109.4153 109.0992 105.3591 105.1992 112.8936 112.8428 110.8608 122.3062 121.6589 116.0237 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 6 5 5 5 15 15 16 16 2 2 2 9 9 9 10 10 10 2 2 11 11 12 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 9 10 8 11 12 3 6 3 6 1 13 14 1 13 14 1 13 14 3 4 3 4 3 -85.7128 154.0411 37.0419 -66.4935 53.7211 170.5175 -2.0138 176.7846 -177.0889 1.7095 -177.4515 -60.6766 66.0022 -61.3611 55.4138 -177.9074 62.4417 179.2166 -54.1046 82.9702 -95.8366 -37.053 144.1402 -159.6486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.56689999999998 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.336256 0.000000 5.030588 3.256873 0.000000 6.835718 3.525090 2.268803 0.000000 2.686049 1.813993 3.115570 4.400675 0.000000 5.110622 1.806776 2.398768 2.472659 2.843001 0.000000 1.800022 2.712972 4.160963 5.572446 1.509448 3.554255 0.000000 5.514750 2.659593 1.220247 1.394266 3.219371 1.506787 4.283558 0.000000 2.867954 2.390832 3.768925 4.932010 1.111257 3.733856 2.184013 3.923764 0.000000 2.917662 2.450087 2.266462 3.992257 1.118249 2.839742 2.188340 2.744955 1.773714 0.000000 4.741781 2.447690 2.652232 3.297092 2.986027 1.110269 3.264662 2.156119 4.042166 2.905208 0.000000 6.072827 2.394479 3.306099 2.633301 3.804518 1.106983 4.412985 2.211049 4.632465 3.925517 1.768882 0.000000 2.373093 2.913007 5.064646 6.191077 2.193585 4.056158 1.107878 4.998209 2.582754 3.130422 3.858275 4.729150 0.000000 2.372638 3.003631 4.057830 5.488223 2.191018 3.289471 1.106959 4.148035 3.121317 2.549416 2.679218 4.090697 1.798033 0.000000 7.313808 4.312119 2.505463 1.010878 4.959524 3.395415 6.221926 2.079925 5.368607 4.405637 4.151209 3.641911 6.910475 6.198172 0.000000 7.372174 3.592446 3.174668 1.004221 4.815558 2.677676 5.956397 2.113479 5.308292 4.614593 3.625684 2.454609 6.423324 5.891886 1.706456 0.000000 2.9553297 0.6118413 0.5399972 -9.95267 -9.94465 -9.92962 -9.16518 -7.69545 -6.99058 -6.97718 -6.97689 -5.71894 -5.71312 -5.70400 -0.98531 -0.83810 -0.79887 -0.76160 -0.68789 -0.60585 -0.55745 -0.53670 -0.49750 -0.45680 -0.44062 -0.42688 -0.38991 -0.38025 -0.37814 -0.36437 -0.34275 -0.32992 -0.28803 -0.25257 -0.24894 -0.24265 -0.22702 -0.19973 -0.03888 -0.00038 0.03002 0.04183 0.05742 0.08458 0.09729 0.11345 0.12494 0.13528 0.15040 0.16129 0.19164 0.19364 0.22255 0.23514 0.26554 0.27761 0.28281 0.29759 0.31721 0.33071 0.33718 0.37650 0.38590 0.41189 0.42171 0.47524 0.49594 0.50593 0.54629 0.57281 0.59978 0.61650 0.63938 0.71000 0.71341 0.72442 0.76681 0.77387 0.81476 0.85084 0.88268 0.89230 0.90924 0.95087 1.00153 1.03094 1.05432 1.07667 1.08968 1.11849 1.19113 1.29183 1.32721 1.64419 5.13778 5.15072 5.23935 5.90637 5.90827 5.92332 7.41683 8.68805 22.39146 22.47666 22.57166 22.62301 31.43213 41.53587 191.66984 217.56443 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 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-0.00005 0.00003 -0.00027 0.00000 -0.00014 -0.00005 -0.00001 0.00018 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00008 0.01919 0.12725 -0.00880 -0.02233 0.02422 0.03051 -0.08050 -0.12817 0.21107 0.05158 -0.00123 -0.03406 0.03189 0.04505 0.00659 0.06690 -0.01909 -0.00192 -0.01567 0.00967 0.00318 0.02531 -0.04550 -0.02510 -0.02194 -0.00489 0.00414 -0.00407 -0.10946 0.01390 -0.05352 -0.05758 0.03458 -0.01825 0.02860 -0.04525 -0.00430 0.01216 -0.01989 0.03501 0.00279 -0.11403 0.08455 -0.10807 -0.02265 -0.00093 0.06284 0.07382 0.00496 -0.03007 -0.01925 -0.20823 -0.15490 -0.08528 -0.12389 0.08839 -0.11302 -0.05026 0.07489 -0.07147 0.03102 -0.07845 0.13004 0.05695 -0.16135 0.32629 0.14065 -0.26802 -0.85382 0.26090 0.44602 -0.08453 0.36616 -0.56867 -0.00472 -0.02024 -0.17878 0.13540 -0.52478 0.20217 0.00190 -0.00852 0.00531 -0.00055 0.00275 -0.00165 -0.01876 0.00172 0.01572 0.00063 0.00055 0.00118 -0.00312 0.00784 -0.00349 0.00013 0.00000 0.00004 0.00040 0.00089 -0.00062 -0.00017 -0.00014 0.00022 -0.00003 0.00045 -0.00002 0.00006 -0.00008 0.00016 0.00013 -0.00038 -0.01065 0.01342 0.00099 0.00439 -0.00452 0.00652 -0.03650 -0.06680 0.11645 0.03260 -0.00274 -0.01674 0.02363 0.03561 -0.00383 0.07907 -0.03060 -0.01156 -0.01762 0.01903 -0.00152 0.03216 -0.08128 -0.01854 -0.02118 -0.13245 -0.19359 0.04804 -1.31388 -0.23293 -1.12405 -0.74894 0.58331 -0.09522 0.44730 -0.01485 -0.17291 0.32040 0.53866 0.46102 -0.13287 -0.87260 0.34926 -0.54981 -0.07908 0.07760 0.20960 -0.21156 0.47875 0.18126 0.00532 -0.43645 -0.48158 -0.13969 -0.19387 0.29470 -0.63859 -0.27897 0.45625 0.53494 -0.18126 -0.18344 -0.35044 -1.54536 0.89346 -0.68977 -0.45699 0.88906 1.58019 0.02267 -0.23462 0.57203 0.28638 0.16471 0.20842 -0.35228 0.04701 -0.05778 0.48502 -0.13850 -0.01346 0.04457 -0.02417 0.00636 -0.00872 0.00134 -0.03478 0.00552 0.02258 -0.00057 -0.00630 -0.01162 -0.04315 -0.00897 -0.00775 0.00053 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74381 1.22406 0.97368 1.01230 1.08054 0.92299 1.79467 1.79952 1.79436 0.22812 0.22778 0.22810 0.81899 0.88024 0.81589 0.79915 0.90045 0.77834 0.74102 1.22739 0.97712 1.00859 1.07299 0.84171 1.79628 1.80435 1.79659 0.21120 0.20987 0.21161 0.67349 0.77777 0.67187 0.50147 0.70246 0.55023 1.13243 0.85928 0.96964 0.83451 1.22957 1.13123 1.05591 0.41242 0.36803 0.23530 1.15916 0.83127 0.83123 0.71449 1.00967 1.10515 1.02555 0.25489 0.41803 0.25003 1.17427 0.81421 0.71763 0.77163 0.86708 0.90768 0.90535 0.12242 0.17037 0.19729 1.17420 0.81421 0.71851 0.79368 0.88830 0.89924 0.91965 0.21050 0.16292 0.21535 1.17441 0.81412 0.73565 0.73742 0.83600 0.91527 0.87044 0.11624 0.16578 0.19645 1.17455 0.81416 0.79559 0.19596 0.82879 0.82009 0.84218 0.06696 0.12806 0.06071 0.50297 0.21366 0.49193 0.17831 0.50173 0.21047 0.50502 0.22214 0.50681 0.21822 0.50873 0.22418 0.49328 0.17442 0.50129 0.18672 -3.3715 -1.2764 2.9705 4.6712 -59.6374 -59.3285 -72.3179 -2.2420 0.0707 1.4517 4.1239 4.4328 -8.5566 -2.2420 0.0707 1.4517 -195.6861 -0.9751 113.1624 -42.5604 9.2310 61.9972 -46.7980 -3.6329 30.3238 4.5417 -2077.8902 -168.4297 -573.5450 -79.6796 273.7822 -13.9588 35.6929 198.1338 38.5518 -352.0300 -456.9496 -117.7355 -0.7436 68.0220 1.5149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.56689999999998 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.544081 0.000000 5.042098 3.479956 0.000000 6.887739 3.615518 2.323765 0.000000 2.799140 1.903402 3.271074 4.467598 0.000000 5.212898 1.905645 2.443314 2.468090 2.928014 0.000000 1.902516 2.810201 4.156277 5.572883 1.522979 3.577939 0.000000 5.592095 2.834156 1.269089 1.383133 3.350085 1.525452 4.310353 0.000000 3.006011 2.434251 4.038670 5.073859 1.101604 3.828680 2.185359 4.129116 0.000000 3.025511 2.476070 2.377281 3.962287 1.101948 2.860238 2.193415 2.792733 1.801624 0.000000 4.761550 2.489879 2.641253 3.307324 3.013762 1.099990 3.202760 2.154500 4.065047 2.934071 0.000000 6.189314 2.427616 3.343589 2.621729 3.868783 1.102486 4.448693 2.213753 4.689151 3.924765 1.797693 0.000000 2.436331 3.029782 5.107130 6.257397 2.197793 4.123152 1.099229 5.079582 2.541495 3.121569 3.809986 4.816370 0.000000 2.434424 3.078646 3.925294 5.404570 2.197646 3.255938 1.099846 4.074502 3.115659 2.543259 2.577012 4.091892 1.810801 0.000000 7.365930 4.446580 2.549758 1.020039 5.058578 3.401728 6.237382 2.070615 5.576038 4.400440 4.157403 3.636382 6.997480 6.108847 0.000000 7.471286 3.674898 3.245411 1.018167 4.904116 2.650002 5.985835 2.112811 5.469148 4.596454 3.602504 2.391944 6.528627 5.830093 1.756951 0.000000 2.5310631 0.5997355 0.5164772 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= 110 110 110 110 110 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 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= 2628 NPrTT= 12436 LenC2= 2427 LenP2D= 8034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.52D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1144.60829633701 -1144.54999403297 0.058302304041 -1144.72433260554 -0.174338572574 -1144.68926819627 0.035064409272 -1144.78129612445 -0.092027928176 -1144.79526244708 -0.013966322631 -1144.79544413363 -0.000181686547 -1144.79548456936 -0.000040435730 -1144.79548656716 -0.000001997800 -1144.79573335422 -0.000246787065 -1144.79573353489 -0.000000180667 -1144.79573347553 0.000000059354 -1144.79573355749 -0.000000081958 -1144.79573356452 -0.000000007029 -1144.79573356468 -0.000000000160 -1144.79573356470 -0.000000000016 -1144.79573356470 -0.000000000004 -1144.79573356 17 1.141654238720e+03 -3.739521854193e+03 9.381887442587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21019150. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32644183e+00 -5.02174134e-01 1.16866682e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 6 6 6 6 1 1 1 1 1 1 1 1 0.025854262 0.011326282 -0.024630328 0.006442614 0.007743844 0.046130099 0.027419318 0.024487007 -0.060485045 0.006464763 -0.001647506 0.003433795 0.003454534 0.017796629 -0.021029302 -0.013501898 -0.025063999 -0.012287049 -0.005460807 -0.018273702 0.016080113 -0.043571603 -0.020307226 0.038081076 0.000425962 -0.006239317 0.001422643 0.002478062 -0.004237634 0.007997076 -0.001199260 0.005572863 0.000746334 0.000996528 0.005339748 0.000111642 -0.004166916 0.001871151 -0.002452415 -0.001272309 0.003208558 0.002069530 -0.001643248 0.005749955 -0.008167908 -0.002720002 -0.007326655 0.012979739 0.060485045 0.017901112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.81150327290 -1144.81165575713 -0.000152484232 -1144.81165529760 0.000000459532 -1144.81165683441 -0.000001536808 -1144.81186064959 -0.000203815184 -1144.81186012008 0.000000529505 -1144.81186085314 -0.000000733054 -1144.81186087916 -0.000000026022 -1144.81186088960 -0.000000010439 -1144.81186088979 -0.000000000191 -1144.81186088980 -0.000000000013 -1144.81186088980 0.000000000007 -1144.81186089 12 1.141066244600e+03 -3.710402567369e+03 9.240395421399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018820. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -100.681387 -88.098139 -18.747036 -14.038188 -10.022872 -9.959073 -9.950787 -9.936338 -9.159953 -7.698416 -6.985657 -6.972244 -6.971897 -5.722004 -5.717222 -5.707132 -0.959296 -0.843003 -0.774308 -0.738048 -0.682484 -0.610072 -0.559698 -0.539893 -0.504617 -0.451278 -0.438701 -0.414062 -0.382861 -0.378249 -0.372223 -0.358042 -0.343785 -0.321988 -0.290544 -0.249940 -0.247176 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0.52162 0.00392 -0.13048 -0.00127 -0.49569 0.23995 0.00492 -0.00656 0.00725 -0.00033 0.00239 -0.00077 -0.01916 0.00126 0.01543 0.00082 0.00083 0.00059 -0.00402 0.00998 -0.00349 0.00007 0.00000 0.00004 0.00026 0.00072 -0.00075 -0.00015 -0.00020 0.00030 -0.00005 0.00049 -0.00003 0.00004 -0.00003 0.00011 0.00009 -0.00043 -0.01099 0.01407 0.00108 0.00438 0.00546 0.00510 -0.04650 -0.06965 0.11098 0.01175 -0.00195 -0.01538 0.02169 0.00694 -0.03837 0.08953 -0.02678 0.00609 -0.01138 0.01153 0.00056 0.01395 -0.07238 -0.02342 -0.03140 -0.05911 -0.24849 0.06799 1.32851 -0.59133 1.06260 0.60873 0.38863 0.10835 0.24160 0.32820 0.07989 0.43144 0.66071 -0.27720 0.37201 -0.80874 0.33857 0.36208 -0.01954 -0.10750 0.15461 -0.26244 0.40072 0.16227 0.03883 -0.37031 0.31615 -0.26684 0.17029 -0.16210 -0.57839 -0.32558 -0.38737 0.60037 -0.03689 -0.38089 -0.02616 -1.63145 0.97314 -0.51562 -0.90888 1.44481 0.80860 0.22529 -0.40415 0.50882 0.24191 0.20169 0.29820 -0.25038 0.18603 -0.05978 0.52562 -0.04889 -0.01740 0.04395 -0.01932 0.00248 -0.00739 -0.00221 -0.03752 0.00729 0.02917 -0.00331 -0.00654 -0.01414 -0.03662 0.00182 -0.00809 0.00090 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74383 1.22404 0.97396 1.01251 1.08120 0.92971 1.79458 1.79987 1.79285 0.22851 0.22809 0.22860 0.81309 0.88067 0.79174 0.83167 0.93166 0.78442 0.74108 1.22731 0.97825 1.00817 1.07945 0.86405 1.79477 1.80483 1.79452 0.21191 0.21019 0.21230 0.64693 0.77805 0.63905 0.53067 0.75566 0.55958 1.13253 0.85920 0.97355 0.85759 1.21912 1.12218 1.03384 0.42644 0.39065 0.24938 1.15915 0.83131 0.82891 0.71532 1.01024 1.10288 1.02419 0.24943 0.41554 0.25573 1.17435 0.81420 0.72105 0.77011 0.86148 0.89817 0.87932 0.14028 0.16042 0.18760 1.17431 0.81420 0.71894 0.80113 0.87164 0.88468 0.89991 0.21475 0.18166 0.19215 1.17451 0.81411 0.73912 0.74051 0.83191 0.90535 0.83385 0.13296 0.16519 0.18026 1.17461 0.81422 0.79580 0.20766 0.82188 0.79755 0.83968 0.06521 0.14203 0.04817 0.50732 0.21748 0.49983 0.17464 0.50567 0.20636 0.50827 0.23506 0.50954 0.21729 0.51086 0.22015 0.48683 0.17245 0.49231 0.18602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O N C C C C H H H H H H H H -0.071025 0.163217 -0.264489 -0.592690 -0.606995 -0.753373 -0.517767 0.293177 0.275202 0.325532 0.287968 0.256676 0.273175 0.268998 0.340721 0.321672 0.00000 -1.55491594e+00 -4.92478438e-01 1.33533768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9522 -1.2518 3.3941 5.3579 -57.8005 -59.8299 -74.1612 -1.7036 1.5242 1.0501 6.1300 4.1006 -10.2306 -1.7036 1.5242 1.0501 -207.5110 0.2412 119.9970 -42.3587 8.2625 64.2963 -49.0081 -2.2814 30.7258 5.9575 -2072.7055 -167.9995 -675.2823 -74.2598 312.4868 -15.3413 31.6543 217.1954 32.9417 -357.7680 -482.6401 -132.1486 -4.7438 75.9141 0.4684 0 -1144.8118609 4.363E-9 6.129E-5 4.5574926,3.0487319,-7.6062244,-1.2665827,1.1332305,0.7807508 C01 [X(C4H8Cl1N1O1S1)] -1.5549159 -0.4924784 1.3353377 @ 0.000050807 0.000005606 -0.000067513 0.000045264 -0.000015033 0.000068340 0.000075999 0.000048566 -0.000119911 0.000023184 -0.000010736 0.000014417 -0.000017774 0.000040326 0.000055544 0.000067521 -0.000095938 0.000171045 0.000000089 -0.000021997 0.000045725 -0.000242389 -0.000028528 -0.000022525 0.000058363 -0.000007633 -0.000107475 -0.000017254 0.000019168 0.000011564 0.000018933 0.000037553 0.000000084 -0.000070581 0.000008093 -0.000069971 -0.000008966 0.000000226 -0.000003948 -0.000015064 -0.000010508 0.000007497 -0.000003962 0.000028251 -0.000022065 0.000035830 0.000002583 0.000039193 145.56689999999998 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246189 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.56689999999998 0 1 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3598.inp" -scrdir="/scratch/" chk=000246189-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 000246189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 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| 0.000278 0.000076 0.024000 0.009696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.145087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.4849157249 112 248 112 40 40 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 0 145.56689999999998 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.544081 0.000000 5.042097 3.479957 0.000000 6.887739 3.615519 2.323765 0.000000 2.799139 1.903402 3.271074 4.467598 0.000000 5.212897 1.905646 2.443314 2.468090 2.928013 0.000000 1.902516 2.810201 4.156277 5.572883 1.522979 3.577939 0.000000 5.592094 2.834157 1.269089 1.383133 3.350085 1.525452 4.310353 0.000000 3.006010 2.434251 4.038670 5.073860 1.101605 3.828681 2.185359 4.129117 0.000000 3.025511 2.476071 2.377280 3.962286 1.101948 2.860238 2.193416 2.792733 1.801624 0.000000 4.761549 2.489879 2.641253 3.307324 3.013761 1.099990 3.202759 2.154500 4.065047 2.934071 0.000000 6.189314 2.427616 3.343590 2.621729 3.868783 1.102486 4.448694 2.213753 4.689152 3.924765 1.797694 0.000000 2.436330 3.029783 5.107130 6.257397 2.197794 4.123153 1.099229 5.079583 2.541495 3.121570 3.809986 4.816371 0.000000 2.434423 3.078647 3.925294 5.404570 2.197646 3.255938 1.099846 4.074502 3.115659 2.543260 2.577012 4.091893 1.810802 0.000000 7.365929 4.446579 2.549759 1.020038 5.058577 3.401727 6.237381 2.070614 5.576039 4.400439 4.157402 3.636381 6.997480 6.108847 0.000000 7.471286 3.674898 3.245412 1.018168 4.904116 2.650002 5.985835 2.112811 5.469148 4.596454 3.602504 2.391943 6.528627 5.830094 1.756951 0.000000 C4H8ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.56689999999998 AuxInfo=1/0/N:7,5,6,8,1,4,3,2/CRV:4.3,7.1/rA:16ClSO1NCCCC3HHHHHHHH/rB:;;;s2;s2;s1s5;s3s4s6;s5;s5;s6;s6;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 2.5310626 0.5997356 0.5164772 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= 2628 NPrTT= 12436 LenC2= 2427 LenP2D= 8034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.52D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1144.61936901808 -1144.49750922996 0.121859788123 -1144.72512901812 -0.227619788164 -1144.70907626725 0.016052750874 -1144.78821964985 -0.079143382596 -1144.81122205903 -0.023002409187 -1144.81164124067 -0.000419181635 -1144.81169040220 -0.000049161531 -1144.81169329122 -0.000002889016 -1144.81184332091 -0.000150029693 -1144.81184342415 -0.000000103239 -1144.81184330694 0.000000117212 -1144.81184346697 -0.000000160032 -1144.81184347657 -0.000000009602 -1144.81184347692 -0.000000000350 -1144.81184347693 -0.000000000011 -1144.81184347693 0.000000000000 -1144.81184348 17 1.141066269032e+03 -3.710402591686e+03 9.240395634519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21019004. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21005052. 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= 6328 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= 5.65D-15 1.96D-09 XBig12= 1.59D+02 4.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.65D-15 1.96D-09 XBig12= 3.24D+01 1.40D+00. 48 vectors produced by pass 2 Test12= 5.65D-15 1.96D-09 XBig12= 1.54D-01 5.80D-02. 48 vectors produced by pass 3 Test12= 5.65D-15 1.96D-09 XBig12= 1.58D-04 1.80D-03. 30 vectors produced by pass 4 Test12= 5.65D-15 1.96D-09 XBig12= 1.11D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 5.65D-15 1.96D-09 XBig12= 9.40D-13 1.41D-07. 1 vectors produced by pass 6 Test12= 5.65D-15 1.96D-09 XBig12= 1.96D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.244 -11.966 74.006 -4.703 1.252 55.356 184.343 -44.105 145.472 -15.091 -0.530 89.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296.700S 2018-01-30T07:41:38.000+01:00 -100.68139 -88.09813 -18.74704 -14.03819 -10.02288 -9.95907 -9.95079 -9.93633 -9.15996 -7.69841 -6.98566 -6.97225 -6.97190 -5.72200 -5.71722 -5.70713 -0.95930 -0.84300 -0.77431 -0.73805 -0.68248 -0.61007 -0.55970 -0.53989 -0.50462 -0.45128 -0.43870 -0.41406 -0.38286 -0.37825 -0.37222 -0.35804 -0.34379 -0.32199 -0.29054 -0.24994 -0.24717 -0.24429 -0.22525 -0.20331 -0.05898 -0.03786 0.01592 0.01971 0.04356 0.08187 0.09042 0.10781 0.12399 0.13885 0.14789 0.15597 0.19430 0.19707 0.21584 0.23714 0.26609 0.26784 0.28047 0.29812 0.31248 0.31849 0.34119 0.36062 0.37787 0.39739 0.41253 0.46242 0.47449 0.49729 0.51814 0.56589 0.60233 0.60310 0.64327 0.70606 0.71407 0.72037 0.76576 0.77805 0.78908 0.84384 0.86680 0.88785 0.89404 0.95195 1.00116 1.02416 1.05351 1.09170 1.09829 1.12733 1.20272 1.27215 1.31575 1.64431 5.13453 5.13884 5.21633 5.90794 5.90993 5.92829 7.38520 8.65877 22.37650 22.47054 22.56214 22.61085 31.41933 41.53131 191.62285 217.52654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O N C C C C H H H H H H H H -0.071039 0.163191 -0.264463 -0.592648 -0.606922 -0.753338 -0.517772 0.293082 0.275198 0.325511 0.287958 0.256684 0.273176 0.268993 0.340718 0.321671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O N C C C C -0.071039 0.163191 -0.264463 0.069742 -0.006213 -0.208696 0.024397 0.293082 0.00000 -1.80981430e+00 1.04783447e+00 2.65067155e-01 1.13243890e+02 -1.19655349e+01 7.40060305e+01 -4.70310226e+00 1.25239040e+00 5.53558722e+01 -14.9579 0.0010 0.0023 0.0024 5.8461 12.6135 30.5097 41.9605 75.0753 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 30.4880 41.5294 75.0648 91.5509 166.9459 203.1994 244.1868 297.4752 399.4464 480.4646 510.3857 559.3622 629.6641 642.0094 675.4901 748.0921 760.7982 854.9890 877.4505 971.4572 1050.4757 1066.1017 1115.0068 1147.3740 1220.0880 1234.8695 1273.4565 1288.7838 1356.7019 1433.8009 1451.3792 1454.3588 1591.7701 1640.5803 3040.0058 3042.9632 3067.2861 3117.0221 3124.6548 3155.9530 3520.5761 3675.0936 5.4396 5.7108 2.8827 3.0289 4.8407 5.4147 5.7543 6.7291 2.0332 1.5857 1.8578 2.3144 6.6355 1.9029 5.2964 5.5158 1.1444 3.8857 1.6565 1.4166 1.6034 4.5763 1.1018 1.1596 1.1794 1.1469 1.1656 1.1824 3.6605 1.1377 1.0935 1.0987 1.7255 2.4855 1.0593 1.0591 1.0560 1.1081 1.1065 1.1120 1.0450 1.1043 0.0030 0.0058 0.0096 0.0150 0.0795 0.1317 0.2022 0.3508 0.1911 0.2157 0.2851 0.4267 1.5500 0.4621 1.4239 1.8187 0.3903 1.6735 0.7514 0.7877 1.0424 3.0645 0.8071 0.8994 1.0344 1.0304 1.1137 1.1571 3.9697 1.3781 1.3572 1.3692 2.5759 3.9415 5.7677 5.7782 5.8536 6.3430 6.3652 6.5258 7.6309 8.7879 5.5923 6.2954 4.2795 10.8698 2.5508 16.4549 1.3020 0.8502 4.9460 47.1744 102.2286 60.4907 69.6392 138.7266 2.7904 9.9213 7.4323 0.0780 1.5065 1.5659 2.2050 3.4056 6.1406 20.0722 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