Gaussian 09 GINC-KIMIK2030 CBGUSER 000187375 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 149.06506099999996 0 1 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/CRV:4.1,5.1,7.4,8.3/rA:16S3P4OO1O1NCCHHHHHHHH/rB:s1;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15079.inp" -scrdir="/scratch/" chk=000187375.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 000187375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 1 1 2 2 2 3 6 6 7 7 7 8 8 8 2 5 7 3 4 6 8 12 13 9 10 11 14 15 16 2.1512 1.5132 1.8114 1.6576 1.4866 1.7371 1.4477 1.0303 1.0438 1.0989 1.0997 1.0959 1.0977 1.1001 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 2 12 1 1 1 9 9 10 3 3 3 14 14 15 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 3 4 6 4 6 6 8 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 89.7987 100.5924 108.6827 91.7802 116.4234 106.2906 117.1486 106.1012 116.025 115.6015 115.8654 115.6155 107.5519 112.1935 113.5133 109.2264 107.0379 106.9523 107.6146 110.7447 102.351 111.2539 110.0331 111.9584 110.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 2 2 2 5 5 5 1 4 6 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 6 6 6 6 6 6 8 8 8 3 4 6 3 4 6 9 10 11 9 10 11 8 8 8 12 13 12 13 12 13 14 15 16 -115.1666 123.1503 -7.8196 135.8541 14.171 -116.7988 85.449 -36.058 -156.1406 -7.96 -129.467 110.4504 176.9587 -61.9583 69.4366 111.1356 -16.0304 -152.0851 80.7489 -20.0594 -147.2254 -65.6503 177.0962 59.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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= 2507 LenP2D= 8144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.38D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00506 0.00689 0.01052 0.01568 0.02764 0.04879 0.05909 0.07496 0.07769 0.08483 0.09283 0.10131 0.10703 0.10914 0.12799 0.14790 0.15459 0.15617 0.16006 0.16033 0.16185 0.16354 0.16512 0.17664 0.22590 0.22738 0.25143 0.25594 0.32805 0.33698 0.33773 0.33873 0.33949 0.34005 0.34770 0.38979 0.40904 0.41770 0.42793 0.56399 0.77529 RFO step: Lambda=-1.21653391D-07. 1 2 3 0.00265077 0.00000488 0.00000000 0.00000346 0.00000033 0.00000033 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 4.86049 3.17492 3.61927 3.29545 3.03147 3.25579 2.80733 1.93195 1.96422 2.07722 2.07965 2.07813 2.08904 2.07899 2.08683 1.65587 1.66037 1.79965 1.58407 2.28263 1.60942 2.04530 1.85804 1.99838 2.05971 2.07192 2.00884 2.03203 1.88454 1.89108 1.85438 1.94524 1.93682 1.94778 1.93035 1.82338 1.93249 1.92296 1.92907 1.92315 -1.85287 2.19721 0.00595 2.62101 0.38790 -1.80336 0.81802 -1.29116 2.89689 -0.86151 -2.97069 1.21736 2.89087 -0.98660 1.27587 2.26914 -0.25771 -2.41798 1.33836 -0.12879 -2.65564 -1.01326 -3.08196 1.13123 0.00008 -0.00018 -0.00004 0.00004 -0.00006 0.00003 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00072 0.00003 0.00006 0.00026 -0.00041 -0.00004 0.00015 -0.00005 -0.00018 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00016 0.00056 -0.00011 -0.00089 0.00110 -0.00025 -0.00030 -0.00001 0.00018 0.00008 0.00065 0.00029 0.00013 -0.00021 0.00014 0.00000 0.00011 -0.00003 -0.00003 0.00005 0.00002 -0.00008 -0.00006 -0.00002 0.00009 -0.00003 0.00064 -0.00009 -0.00001 0.00066 -0.00006 0.00242 0.00233 0.00229 0.00214 0.00205 0.00200 0.00223 0.00276 0.00276 0.00129 -0.00047 0.00029 -0.00147 0.00002 -0.00173 -0.00022 -0.00019 -0.00027 0.00015 -0.00019 -0.00014 0.00008 0.00005 -0.00005 -0.00014 -0.00001 -0.00006 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00010 -0.00007 0.00017 -0.00018 0.00038 0.00011 -0.00011 0.00002 -0.00019 -0.00007 -0.00013 0.00009 0.00006 -0.00005 -0.00004 0.00016 -0.00003 0.00004 -0.00007 0.00002 -0.00014 0.00008 0.00002 0.00000 0.00002 -0.00004 0.00006 -0.00003 -0.00022 -0.00011 -0.00020 0.00042 0.00051 0.00052 0.00031 0.00040 0.00041 0.00175 0.00202 0.00169 -0.00003 -0.00008 -0.00019 -0.00024 -0.00047 -0.00052 -0.00092 -0.00088 -0.00086 0.00087 -0.00016 -0.00008 0.00034 -0.00036 -0.00009 0.00001 -0.00006 -0.00023 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00026 0.00049 0.00006 -0.00107 0.00148 -0.00014 -0.00040 0.00001 -0.00001 0.00000 0.00052 0.00037 0.00019 -0.00026 0.00010 0.00016 0.00007 0.00002 -0.00009 0.00007 -0.00012 0.00000 -0.00004 -0.00003 0.00012 -0.00008 0.00069 -0.00012 -0.00022 0.00055 -0.00026 0.00284 0.00285 0.00281 0.00244 0.00245 0.00241 0.00398 0.00478 0.00445 0.00126 -0.00054 0.00010 -0.00171 -0.00045 -0.00225 -0.00114 -0.00106 -0.00113 4.86136 3.17476 3.61919 3.29579 3.03111 3.25570 2.80734 1.93189 1.96399 2.07721 2.07968 2.07814 2.08907 2.07898 2.08682 1.65613 1.66086 1.79971 1.58300 2.28410 1.60928 2.04490 1.85804 1.99837 2.05972 2.07244 2.00922 2.03222 1.88428 1.89118 1.85454 1.94531 1.93684 1.94769 1.93041 1.82326 1.93249 1.92293 1.92904 1.92327 -1.85295 2.19790 0.00583 2.62079 0.38845 -1.80362 0.82086 -1.28831 2.89970 -0.85906 -2.96824 1.21977 2.89485 -0.98182 1.28032 2.27040 -0.25825 -2.41788 1.33665 -0.12924 -2.65790 -1.01441 -3.08303 1.13010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.008340 0.002652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.964635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 6 6 7 7 7 8 8 8 2 5 7 3 4 6 8 12 13 9 10 11 14 15 16 2.5721 1.6801 1.9152 1.7439 1.6042 1.7229 1.4856 1.0223 1.0394 1.0992 1.1005 1.0997 1.1055 1.1002 1.1043 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 2 12 1 1 1 9 9 10 3 3 3 14 14 15 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 3 4 6 4 6 6 8 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 94.8744 95.1319 103.1123 90.7606 130.7849 92.213 117.1873 106.4576 114.4989 118.0129 118.7122 115.0982 116.4266 107.9762 108.3508 106.2482 111.4538 110.9717 111.5995 110.6007 104.4719 110.7235 110.1776 110.5276 110.1885 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 5 7 7 7 2 2 2 5 5 5 1 4 6 1 1 3 3 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 6 6 6 6 6 6 8 8 3 4 6 3 4 6 9 10 11 9 10 11 8 8 8 12 13 12 13 12 13 14 15 -106.1616 125.8909 0.3408 150.1726 22.225 -103.325 46.8692 -73.9779 165.9793 -49.3606 -170.2077 69.7495 165.6348 -56.5283 73.1021 130.012 -14.7657 -138.5401 76.6821 -7.3794 -152.1571 -58.0558 -176.5836 -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 0 149.06506099999996 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/CRV:4.1,5.1,7.4,8.3/rA:16S3P4OO1O1NCCHHHHHHHH/rB:s1;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.151218 0.000000 2.756271 1.657629 0.000000 3.111909 1.486606 2.684510 0.000000 1.513211 2.625772 3.463486 3.761266 0.000000 3.121152 1.737073 2.713354 2.737426 2.646554 0.000000 1.811424 3.056404 4.071727 3.200275 2.706870 4.178152 0.000000 4.178192 2.630150 1.447749 3.255981 4.733371 3.256423 5.383876 0.000000 2.447972 3.469838 4.756373 3.536298 2.748081 4.215324 1.098874 6.011922 0.000000 2.465757 3.006625 4.026765 2.664479 3.519763 4.369569 1.099667 5.180257 1.767745 0.000000 2.406148 4.017135 4.789699 4.197204 3.349893 5.171213 1.095864 6.152573 1.763712 1.771873 0.000000 3.779894 2.374970 3.606658 2.894175 3.190151 1.030298 4.482647 4.017699 4.298507 4.602889 5.533899 0.000000 3.034426 2.382193 3.154784 3.585256 2.127375 1.043839 4.284652 3.873561 4.257564 4.720358 5.174499 1.673251 0.000000 4.596619 2.922342 2.103994 3.667990 4.810561 2.910752 5.897235 1.097722 6.374639 5.791088 6.744548 3.610660 3.491138 0.000000 4.687193 3.514975 1.996871 4.204231 5.337677 4.187747 5.994913 1.100084 6.732811 5.830353 6.631171 5.026928 4.650224 1.800702 0.000000 4.636515 2.879870 2.109953 2.965303 5.325366 3.710444 5.525103 1.097333 6.146543 5.105869 6.325082 4.275240 4.512091 1.819338 1.801059 0.000000 2.2839877 1.0837601 1.0361995 -14.02167 -9.95299 -9.92356 -7.80496 -6.46603 -5.82502 -5.82253 -5.81597 -4.68263 -4.68060 -4.68036 -1.00039 -0.97336 -0.93188 -0.82036 -0.72999 -0.66958 -0.60315 -0.54403 -0.48365 -0.47041 -0.45598 -0.42345 -0.41454 -0.40393 -0.39819 -0.37933 -0.36000 -0.33305 -0.31827 -0.28771 -0.27931 -0.26518 -0.24603 -0.21876 -0.18886 -0.06828 -0.00584 0.00144 0.01700 0.05138 0.06706 0.08703 0.10403 0.11836 0.12806 0.13736 0.15829 0.17203 0.17584 0.19084 0.23479 0.23903 0.24062 0.24859 0.26889 0.31366 0.40883 0.42575 0.45142 0.46294 0.47864 0.49429 0.51617 0.54276 0.56868 0.58422 0.64202 0.66032 0.68697 0.70732 0.74459 0.77725 0.78593 0.80332 0.84203 0.87084 0.89601 0.90924 0.95968 0.97867 1.00539 1.04953 1.05587 1.07155 1.09726 1.12828 1.21004 1.43388 1.52225 1.63775 4.61202 4.69095 4.73751 5.05606 5.13421 5.14893 6.21851 7.36073 22.49684 22.53747 31.41153 41.46793 41.48078 41.52682 166.59268 191.61202 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|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 -88.19930 -76.48408 -18.79986 -18.74761 -18.72334 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0.02510 -0.12256 -0.02053 -0.11332 0.09824 0.00498 0.06077 0.05266 -0.09869 0.00991 -0.10181 0.02898 -0.04057 0.12312 -0.03512 -0.00331 0.00200 -0.00247 -0.00843 0.01584 -0.01794 0.01715 -0.01221 0.01046 0.03620 -0.05156 0.01908 0.01526 -0.02808 -0.02802 0.12506 -0.07185 -0.03640 0.02133 0.02830 0.00938 -0.00730 -0.04065 -0.11187 -0.03235 0.02912 -0.05418 -0.00047 -0.13737 -0.09011 0.01092 -0.04488 0.07113 -0.01677 0.09747 -0.09233 -0.04012 -0.06576 0.11703 0.06869 0.11776 -0.03252 0.08234 -0.19600 -0.07496 0.34684 -0.17784 0.82962 -0.51380 0.44083 0.76273 0.20761 -0.11677 0.23453 -0.10027 0.25859 -0.06748 -0.00360 -0.03518 0.03462 -0.00514 0.00569 0.01211 0.03568 0.00382 0.02873 -0.00200 -0.00282 0.01135 0.00421 -0.00156 0.00619 0.00071 -0.00003 -0.00006 -0.00037 -0.00013 0.00009 0.00029 0.00428 -0.00012 -0.00037 -0.00059 0.00011 -0.00036 -0.00010 -0.00017 0.00050 0.00026 -0.00192 0.00335 0.00453 -0.00030 0.00012 -0.00006 -0.01059 0.01852 0.01862 -0.06427 -0.01088 -0.05664 0.06000 -0.00946 0.03093 0.04419 -0.07473 0.00486 -0.08676 0.05718 -0.02418 0.13482 -0.05768 -0.00322 0.01113 0.03111 -0.00993 0.14984 0.00285 -0.01863 -0.13343 0.21764 0.58649 -1.27083 0.15566 0.31344 -0.20917 -0.20312 1.62052 -0.98157 -0.25313 0.09696 0.17581 0.02311 0.01578 -0.12926 -0.24284 -0.05625 0.08715 -0.12780 -0.11974 -0.11750 -0.04625 0.13426 -0.02339 -0.03280 -0.30836 -0.18283 -0.27211 -0.28524 -0.38932 0.29801 -0.34879 -0.02603 0.10749 -1.33133 0.62411 0.38473 -0.27279 -0.19493 -1.18714 0.74487 -0.71018 -1.44642 -0.92375 0.05517 0.32088 -0.06061 -0.00205 -0.16122 -0.01207 0.04915 0.02092 0.00288 -0.01489 0.04050 0.05544 0.02924 -0.19058 0.02886 -0.01799 0.01517 0.00591 0.01929 0.01192 0.00579 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74114 1.22719 0.97915 1.00473 1.13669 0.76151 1.79668 1.80366 1.79563 0.20937 0.20817 0.21013 0.69869 0.78706 0.67984 0.41504 0.51282 0.36853 0.74229 1.22724 0.95409 1.02645 1.03891 0.32214 1.83254 1.82980 1.83359 0.16387 0.16523 0.16450 0.60570 0.57164 0.59808 0.39272 0.33493 0.16591 1.13237 0.85939 0.93580 0.93980 1.00150 1.17663 1.26060 0.23027 0.45419 0.49294 1.13255 0.85915 0.95579 0.99769 1.16417 1.20028 1.02430 0.46663 0.47089 0.32258 1.13257 0.85921 0.94699 1.05379 1.22073 1.01392 1.14682 0.53466 0.37427 0.46605 1.15935 0.83112 0.82739 0.85493 1.14961 0.93138 0.99482 0.55696 0.22174 0.29845 1.17416 0.81430 0.72535 0.79954 0.92444 0.96642 0.86961 0.21227 0.25112 0.12569 1.17433 0.81437 0.74935 0.66908 0.67768 0.98536 0.98487 0.04557 0.20383 0.19203 0.49881 0.21027 0.49732 0.20038 0.50604 0.21926 0.48444 0.18031 0.46632 0.15239 0.51229 0.24047 0.51239 0.24403 0.51358 0.24441 0.5956 0.1995 -0.4227 0.7571 -56.8581 -57.9078 -70.2793 -1.7845 9.7772 -2.7705 4.8237 3.7739 -8.5976 -1.7845 9.7772 -2.7705 10.1398 -100.4060 -42.1659 -9.7817 -9.0742 -24.7229 -3.3901 -29.1484 -16.3676 4.0720 -916.1887 -384.5626 -396.0783 35.4391 1.2859 15.4422 -14.5054 -26.7745 -14.0241 -214.5258 -244.5836 -126.3372 7.4825 -13.0412 10.3719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.06506099999996 AuxInfo=1/0/N:8,6,4,3,2;7,5,1/CRV:3.1;2.1/rA:16SPOO1O1NCCHHHHHHHH/rB:;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.572060 0.000000 3.126609 1.743878 0.000000 3.818294 1.604186 2.858476 0.000000 1.680095 3.189450 3.868384 4.562861 0.000000 3.150569 1.722892 2.777024 2.798921 2.781775 0.000000 1.915235 3.341390 4.483775 3.898475 2.819718 4.001507 0.000000 4.582458 2.771564 1.485577 3.430714 5.112836 3.431278 5.885293 0.000000 2.485127 3.188476 4.649028 3.545226 2.913525 3.561622 1.099216 5.923861 0.000000 2.491264 3.519300 4.549016 3.758368 3.757890 4.566911 1.100503 5.917382 1.817766 0.000000 2.460909 4.352301 5.387397 4.992341 3.062256 4.821056 1.099697 6.825697 1.811875 1.819738 0.000000 3.965420 2.388708 3.630751 2.937497 3.485933 1.022346 4.458351 4.078437 3.788308 5.023378 5.272510 0.000000 2.816844 2.359657 3.165734 3.667440 1.973454 1.039423 3.876041 3.987166 3.545010 4.625849 4.508094 1.752557 0.000000 4.917244 3.001774 2.141187 3.715272 5.091662 3.075055 6.231067 1.105474 6.117382 6.421771 7.149279 3.591096 3.637585 0.000000 5.046138 3.665154 2.057704 4.431953 5.616018 4.314372 6.523582 1.100154 6.701926 6.532906 7.393151 5.046649 4.699995 1.808706 0.000000 5.156803 3.057582 2.141832 3.169268 5.850161 3.958150 6.190548 1.104301 6.175403 6.063362 7.205416 4.435025 4.690405 1.815958 1.807863 0.000000 2.0532138 0.9067132 0.8311527 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 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= 2472 LenP2D= 7923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.04D-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= 109 109 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1099.45106594211 -1099.52726035548 -0.076194413370 -1099.51171128371 0.015549071771 -1098.56739107301 0.944320210702 -1098.56740333516 -0.000012262145 -1099.13863502216 -0.571231686999 -1099.50095512189 -0.362320099739 -1099.94727714546 -0.446322023561 -1099.97938028927 -0.032103143812 -1099.98474106094 -0.005360771668 -1099.99819488685 -0.013453825913 -1099.99855219150 -0.000357304647 -1099.99862265216 -0.000070460662 -1099.99864258526 -0.000019933100 -1099.99864548930 -0.000002904043 -1099.99864604851 -0.000000559205 -1099.99864606657 -0.000000018060 -1099.99864606838 -0.000000001816 -1099.99864606849 -0.000000000103 -1099.99864606849 -0.000000000004 -1099.99864606849 0.000000000001 -1099.99864607 21 1.097796027966e+03 -3.862284528671e+03 1.035705656672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21020352. 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. 2.34335623e-01 7.84828899e-02 -1.66305122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 15 8 8 8 7 6 6 1 1 1 1 1 1 1 1 0.002652839 0.130015744 -0.028916791 0.013461787 -0.027137713 0.061382779 0.009627655 0.016659563 0.013897875 0.026597351 -0.020337190 -0.118760106 -0.066530581 -0.109457047 0.096763085 -0.011056606 -0.008825991 0.007819129 -0.023692948 -0.000648541 -0.040108597 0.017354670 0.014111042 0.011852288 0.002922186 -0.005468335 0.006462104 0.006541532 0.000763623 0.001547689 -0.000931901 0.004877766 0.003099339 0.005405029 0.003759488 -0.005119566 0.006326589 0.009515856 -0.005809397 0.002064688 -0.004169204 0.000362988 0.006916131 -0.001917046 -0.000588560 0.002341579 -0.001742016 -0.003884260 0.130015744 0.037515375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.07725419157 -1100.07726565116 -0.000011459597 -1100.07723601114 0.000029640021 -1100.07726706107 -0.000031049923 -1100.07726921835 -0.000002157285 -1100.07726927278 -0.000000054434 -1100.07726928824 -0.000000015460 -1100.07726928966 -0.000000001419 -1100.07726928970 -0.000000000038 -1100.07726928971 -0.000000000011 -1100.07726928972 -0.000000000005 -1100.07726929 11 1.096336532925e+03 -3.769349904933e+03 9.904050438351e+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. 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74123 1.22705 0.98119 1.00439 1.14435 0.81676 1.79652 1.80038 1.79223 0.21102 0.21014 0.21133 0.67219 0.72382 0.62287 0.54665 0.59402 0.36457 0.74234 1.22717 0.95558 1.02650 1.03357 0.43381 1.83026 1.82859 1.82955 0.16589 0.16654 0.16539 0.55484 0.53533 0.55717 0.43032 0.29982 0.15078 1.13252 0.85930 0.94629 0.94869 0.99365 1.15831 1.22417 0.26664 0.47284 0.48892 1.13277 0.85900 0.97149 1.00607 1.12483 1.17321 0.99144 0.47569 0.49422 0.37532 1.13285 0.85903 0.97323 1.02983 1.15332 1.02513 1.07013 0.51241 0.41631 0.44700 1.15923 0.83130 0.81652 0.84705 1.11978 0.94688 1.03831 0.53933 0.25327 0.36590 1.17430 0.81433 0.72920 0.80407 0.90320 0.95356 0.83302 0.21661 0.23943 0.13598 1.17439 0.81439 0.75038 0.67309 0.68746 0.96720 0.96545 0.05839 0.20058 0.19484 0.50209 0.21193 0.50180 0.23225 0.50357 0.21426 0.48187 0.16401 0.45939 0.13670 0.51075 0.25374 0.51104 0.24295 0.51102 0.24639 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O O N C C H H H H H H H H 0.539293 1.066555 -0.491335 -0.604046 -0.619250 -0.917579 -0.803706 -0.486177 0.285983 0.265953 0.282169 0.354122 0.403917 0.235504 0.246006 0.242591 0.00000 9.00157815e-03 -3.42613283e-02 -1.44332307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0229 -0.0871 -0.3669 0.3777 -55.4076 -58.7573 -72.5946 -2.0490 12.6672 -3.3835 6.8455 3.4959 -10.3414 -2.0490 12.6672 -3.3835 9.0277 -112.8125 -31.0901 -11.7130 -15.3998 -14.4262 -5.3824 -30.9802 -13.3733 5.3876 -1086.5966 -416.4556 -461.3783 52.1517 46.1945 29.6622 -36.7199 11.8617 -37.9649 -259.7415 -295.0025 -136.6304 -4.2948 -2.4063 21.9058 0 -1100.0772693 6.21E-9 5.209E-5 5.0894923,2.5990975,-7.6885898,-1.5233747,9.4177897,-2.5155353 C01 [X(C2H8N1O3P1S1)] 0.0090016 -0.0342613 -0.1443323 @ -0.000144840 -0.000113506 0.000095159 0.000044445 -0.000027310 -0.000149569 0.000034218 -0.000020684 0.000075551 0.000001809 -0.000008495 0.000063554 0.000052845 0.000148653 -0.000095747 -0.000047251 0.000010552 0.000058958 0.000024966 0.000000651 0.000060111 0.000006924 0.000034513 -0.000045565 -0.000001928 -0.000000450 -0.000006885 0.000007793 -0.000000770 -0.000015075 -0.000001771 0.000008595 -0.000018515 -0.000011564 -0.000000330 0.000012488 0.000033663 -0.000016649 -0.000022555 0.000002145 -0.000001747 0.000003651 -0.000002563 0.000002142 -0.000010255 0.000001110 -0.000015166 -0.000005305 149.06506099999996 AuxInfo=1/0/N:8,6,4,3,2;7,5,1/CRV:3.1;2.1/rA:16SPOO1O1NCCHHHHHHHH/rB:;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000187375 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C2H8NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.06506099999996 0 1 AuxInfo=1/0/N:8,6,4,3,2;7,5,1/CRV:3.1;2.1/rA:16SPOO1O1NCCHHHHHHHH/rB:;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15589.inp" -scrdir="/scratch/" chk=000187375-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 000187375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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| 0.000285 0.000071 0.078358 0.033762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.5310866691 112 248 112 41 41 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 0 149.06506099999996 AuxInfo=1/0/N:8,6,4,3,2;7,5,1/CRV:3.1;2.1/rA:16SPOO1O1NCCHHHHHHHH/rB:;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.572059 0.000000 3.126609 1.743879 0.000000 3.818293 1.604186 2.858476 0.000000 1.680094 3.189449 3.868384 4.562861 0.000000 3.150568 1.722892 2.777024 2.798922 2.781775 0.000000 1.915236 3.341390 4.483776 3.898474 2.819718 4.001508 0.000000 4.582458 2.771563 1.485576 3.430714 5.112835 3.431277 5.885293 0.000000 2.485127 3.188475 4.649028 3.545225 2.913525 3.561622 1.099216 5.923860 0.000000 2.491264 3.519300 4.549016 3.758367 3.757889 4.566912 1.100503 5.917382 1.817766 0.000000 2.460909 4.352300 5.387397 4.992341 3.062256 4.821056 1.099697 6.825696 1.811875 1.819738 0.000000 3.965420 2.388708 3.630751 2.937497 3.485932 1.022345 4.458351 4.078436 3.788308 5.023378 5.272509 0.000000 2.816844 2.359656 3.165735 3.667440 1.973455 1.039422 3.876041 3.987165 3.545011 4.625850 4.508094 1.752556 0.000000 4.917244 3.001775 2.141187 3.715273 5.091663 3.075055 6.231068 1.105474 6.117383 6.421772 7.149279 3.591097 3.637585 0.000000 5.046138 3.665154 2.057704 4.431952 5.616018 4.314371 6.523582 1.100154 6.701925 6.532906 7.393150 5.046649 4.699995 1.808705 0.000000 5.156802 3.057582 2.141831 3.169268 5.850160 3.958150 6.190548 1.104301 6.175402 6.063361 7.205415 4.435025 4.690405 1.815958 1.807863 0.000000 C2H8NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.06506099999996 AuxInfo=1/0/N:8,6,4,3,2;7,5,1/CRV:3.1;2.1/rA:16SPOO1O1NCCHHHHHHHH/rB:;s2;s2;s1;s2;s1;s3;s7;s7;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.0532139 0.9067133 0.8311528 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= 2472 LenP2D= 7923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.04D-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 -1099.47795776173 -1099.49211097379 -0.014153212067 -1098.32702066581 1.165090307983 -1099.11098674749 -0.783966081680 -1099.93468145339 -0.823694705899 -1099.14174212421 0.792939329182 -1099.95259391670 -0.810851792493 -1100.06370149123 -0.111107574530 -1100.07571085202 -0.012009360790 -1100.07645417940 -0.000743327379 -1100.07702793033 -0.000573750935 -1100.07711599991 -0.000088069580 -1100.07715804538 -0.000042045469 -1100.07717384550 -0.000015800113 -1100.07717485512 -0.000001009626 -1100.07727719015 -0.000102335026 -1100.07727720856 -0.000000018407 -1100.07727680023 0.000000408329 -1100.07727725351 -0.000000453283 -1100.07727731516 -0.000000061653 -1100.07727731735 -0.000000002185 -1100.07727731747 -0.000000000118 -1100.07727731749 -0.000000000026 -1100.07727731750 -0.000000000007 -1100.07727732 24 1.096336430398e+03 -3.769349668700e+03 9.904048743159e+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=21002802. 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= 5.71D-15 1.96D-09 XBig12= 6.92D+02 2.10D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.71D-15 1.96D-09 XBig12= 3.31D+02 2.95D+00. 48 vectors produced by pass 2 Test12= 5.71D-15 1.96D-09 XBig12= 2.59D+00 2.48D-01. 48 vectors produced by pass 3 Test12= 5.71D-15 1.96D-09 XBig12= 1.05D-03 3.83D-03. 32 vectors produced by pass 4 Test12= 5.71D-15 1.96D-09 XBig12= 1.13D-07 6.07D-05. 6 vectors produced by pass 5 Test12= 5.71D-15 1.96D-09 XBig12= 1.01D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 5.71D-15 1.96D-09 XBig12= 1.32D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 233 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.466 -7.799 85.607 -3.803 -4.219 73.450 308.890 -130.860 279.648 4.146 -30.850 159.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT303.900S 2017-10-12T09:54:07.000+02:00 -88.19498 -76.48240 -18.79729 -18.76260 -18.76197 -14.02141 -9.95420 -9.94165 -7.79181 -6.45462 -5.81288 -5.80896 -5.80564 -4.67170 -4.67074 -4.66899 -0.95103 -0.90176 -0.89005 -0.81720 -0.71378 -0.64816 -0.59688 -0.54818 -0.48410 -0.45594 -0.43070 -0.41342 -0.40791 -0.40526 -0.38906 -0.37466 -0.35361 -0.33423 -0.31027 -0.28305 -0.26262 -0.25959 -0.23893 -0.22263 -0.21084 -0.13398 -0.04700 -0.03235 -0.01400 0.02257 0.04370 0.07294 0.09671 0.10905 0.11774 0.14775 0.15028 0.16349 0.16997 0.17761 0.23318 0.23585 0.24000 0.24388 0.24802 0.29890 0.39470 0.40668 0.43547 0.44829 0.45650 0.47292 0.49516 0.51505 0.55047 0.59762 0.65297 0.66775 0.68505 0.70118 0.73862 0.75587 0.77158 0.79387 0.82034 0.85805 0.88417 0.90121 0.95058 0.96953 1.00759 1.03975 1.05005 1.06507 1.07329 1.09850 1.16484 1.38890 1.50493 1.56944 4.61473 4.68971 4.71246 5.05987 5.08358 5.10767 6.19575 7.31271 22.48705 22.51067 31.40365 41.39316 41.45089 41.47480 166.55123 191.53993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O O N C C H H H H H H H H 0.539333 1.066451 -0.491330 -0.604014 -0.619260 -0.917557 -0.803725 -0.486114 0.285995 0.265953 0.282171 0.354131 0.403917 0.235491 0.245993 0.242565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S P O O O N C C 0.539333 1.066451 -0.491330 -0.604014 -0.619260 -0.159508 0.030394 0.237935 0.00000 -7.52466058e-03 1.48507018e-01 -2.65808983e-03 1.23466060e+02 -7.79855732e+00 8.56070282e+01 -3.80312414e+00 -4.21863986e+00 7.34495454e+01 -6.1683 0.0006 0.0007 0.0008 8.2004 11.3886 39.4471 70.0050 72.0218 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 39.4027 69.9673 71.9536 107.1888 122.6913 129.8049 177.6179 199.9506 206.6627 234.8205 282.7353 303.6659 330.0221 424.2343 440.0266 569.6604 585.1088 647.3117 771.6860 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