Gaussian 09 GINC-KIMIK2077 CBGUSER 000080039 EM64L-G09RevD.01 12-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 119.05896099999998 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19767.inp" -scrdir="/scratch/" chk=000080039.chk nprocshared=4 mem=3GB #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 000080039 1 2 3 4 5 6 7 8 9 10 11 12 13 32 31 16 16 12 12 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 4 5 5 5 6 6 6 2 3 4 7 5 6 8 9 10 11 12 13 1.9415 1.6254 1.6251 1.4114 1.4172 1.4169 1.0929 1.0926 1.0934 1.0927 1.0934 1.0928 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 1 1 1 3 3 4 2 2 3 3 3 8 8 9 4 4 4 11 11 12 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 6 8 9 10 9 10 10 11 12 13 12 13 13 114.6349 116.3665 113.3583 101.8254 104.4766 104.7269 118.2327 118.3209 109.8219 108.6896 110.2906 108.9548 110.0383 109.0123 108.6762 110.2109 109.943 108.9964 108.9521 110.0286 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 1 4 7 1 3 7 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 3 3 3 4 4 4 5 5 5 6 6 6 5 5 5 6 6 6 8 9 10 11 12 13 175.6717 49.1457 -59.6563 65.9344 -168.6782 -60.0689 -76.458 164.4355 44.9812 166.1046 46.7255 -74.729 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 54 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 7895 LenC2= 1643 LenP2D= 5462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 8.20D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00173 0.00514 0.02341 0.09146 0.09498 0.10112 0.10482 0.10604 0.10764 0.12132 0.14365 0.15325 0.15967 0.16103 0.16223 0.16858 0.17375 0.17667 0.19490 0.21594 0.23071 0.26835 0.34419 0.34460 0.34577 0.34652 0.35076 0.35260 0.38233 0.43094 0.45478 0.45945 RFO step: Lambda=-7.61814478D-08. 1 2 0.00118321 0.00000063 0.00000053 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 3.87544 3.30518 3.30559 2.71979 2.80013 2.79596 2.08705 2.07883 2.09513 2.08782 2.07866 2.08872 1.95729 2.06151 2.10745 1.83134 1.80564 1.65634 2.04763 2.06650 1.93868 1.82454 1.94388 1.92611 1.91553 1.91344 1.93641 1.82806 1.93095 1.92457 1.91516 1.92740 -3.05702 0.96729 -0.75884 -0.60577 1.58959 -2.85504 -1.12176 3.08414 1.01924 -1.21464 2.99218 0.91526 0.00003 -0.00007 0.00009 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00002 0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00017 -0.00015 0.00001 -0.00014 -0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00011 -0.00023 0.00014 0.00003 -0.00002 0.00015 -0.00004 0.00037 0.00031 0.00008 0.00005 0.00004 0.00000 -0.00013 -0.00004 0.00020 -0.00011 -0.00006 0.00022 0.00014 -0.00040 0.00032 0.00032 0.00032 0.00083 0.00061 0.00075 -0.00002 -0.00009 -0.00010 -0.00017 -0.00047 0.00010 0.00009 -0.00013 0.00028 -0.00010 -0.00008 0.00006 0.00001 0.00002 -0.00001 -0.00007 -0.00001 -0.00004 -0.00001 0.00014 -0.00014 -0.00005 0.00003 0.00004 0.00004 -0.00023 -0.00004 0.00014 0.00002 -0.00015 0.00009 -0.00007 -0.00024 -0.00001 -0.00004 0.00031 0.00003 -0.00005 0.00128 0.00115 0.00111 -0.00037 -0.00032 -0.00029 0.00029 0.00040 0.00039 -0.00012 -0.00036 -0.00027 0.00007 -0.00030 0.00013 -0.00009 -0.00022 0.00002 0.00004 0.00001 0.00003 -0.00010 0.00001 0.00008 -0.00024 0.00028 -0.00011 -0.00006 0.00018 0.00000 0.00041 0.00008 0.00004 0.00019 0.00006 -0.00014 -0.00004 -0.00010 -0.00004 -0.00012 -0.00011 0.00053 0.00017 -0.00045 0.00161 0.00146 0.00143 0.00046 0.00028 0.00046 0.00027 0.00031 0.00029 -0.00029 -0.00082 -0.00017 3.87552 3.30488 3.30573 2.71970 2.79991 2.79598 2.08709 2.07884 2.09516 2.08772 2.07867 2.08880 1.95705 2.06178 2.10733 1.83128 1.80582 1.65634 2.04804 2.06658 1.93871 1.82473 1.94393 1.92597 1.91550 1.91334 1.93637 1.82794 1.93084 1.92510 1.91533 1.92695 -3.05542 0.96876 -0.75741 -0.60531 1.58988 -2.85458 -1.12148 3.08445 1.01953 -1.21493 2.99136 0.91509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000026 0.002923 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 4 5 5 5 6 6 6 2 3 4 7 5 6 8 9 10 11 12 13 2.0508 1.749 1.7492 1.4393 1.4818 1.4796 1.1044 1.1001 1.1087 1.1048 1.1 1.1053 -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 = 0.0|-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 1 1 1 3 3 4 2 2 3 3 3 8 8 9 4 4 4 11 11 12 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 6 8 9 10 9 10 10 11 12 13 12 13 13 112.1442 118.1156 120.7479 104.9281 103.4555 94.9015 117.3205 118.4015 111.078 104.5384 111.3758 110.358 109.752 109.6323 110.948 104.74 110.6352 110.2699 109.7304 110.4316 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 4 7 1 3 7 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 3 3 3 4 4 4 5 5 5 6 6 5 5 5 6 6 6 8 9 10 11 12 -175.1546 55.4218 -43.4782 -34.7079 91.077 -163.5819 -64.2719 176.708 58.398 -69.5938 171.4394 -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 0 119.05896099999998 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 1.941491 0.000000 3.007043 1.625438 0.000000 3.035282 1.625129 2.523045 0.000000 4.325445 2.613387 1.417168 2.898579 0.000000 3.577031 2.614121 3.859770 1.416942 4.194731 0.000000 2.816822 1.411439 2.404421 2.408197 2.952632 2.962301 0.000000 4.696687 2.992493 2.062329 2.679706 1.092900 3.947549 3.544995 0.000000 5.047719 3.522819 2.048079 3.960497 1.092648 5.281717 3.821718 1.778788 0.000000 4.617117 2.757814 2.068513 3.034198 1.093450 4.095801 2.554235 1.791371 1.779873 0.000000 4.608312 3.526211 4.529530 2.047789 4.590511 1.092744 3.843347 4.117741 5.660404 4.478585 0.000000 3.781599 2.769418 4.129492 2.067327 4.420064 1.093434 2.573004 4.377718 5.499606 4.065439 1.779762 0.000000 3.308291 2.980737 4.353321 2.063565 4.945138 1.092822 3.536279 4.714953 6.001891 4.976729 1.778773 1.791190 0.000000 2.7883628 2.0592724 1.2548318 -9.95741 -7.65299 -6.47024 -5.67818 -5.66607 -5.66456 -4.68672 -4.68640 -4.68343 -1.02157 -0.97913 -0.73325 -0.65999 -0.64728 -0.55607 -0.48934 -0.48559 -0.43817 -0.42475 -0.41701 -0.41135 -0.35326 -0.31228 -0.29935 -0.26884 -0.26720 -0.21957 -0.21023 -0.01558 -0.01112 0.01081 0.05972 0.08925 0.09078 0.11517 0.12120 0.16017 0.16720 0.17337 0.17839 0.21109 0.22283 0.23357 0.26109 0.31192 0.32702 0.38783 0.40601 0.45306 0.49302 0.51643 0.55345 0.57476 0.61846 0.66167 0.67845 0.72711 0.78005 0.82674 0.84592 0.85191 0.87930 0.95504 0.98577 1.02058 1.05066 1.07932 1.10310 1.13762 1.47683 1.60629 4.56270 4.62286 4.67825 5.13527 5.13969 5.24036 6.20919 7.31520 22.47431 22.49120 41.43023 41.48866 166.57510 191.49702 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 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 -88.04858 -76.49059 -18.80232 -18.79915 -9.96396 -9.95741 -7.65299 -6.47024 -5.67818 -5.66607 -5.66456 -4.68672 -4.68640 -4.68343 -1.02157 -0.97913 -0.73325 -0.65999 -0.64728 -0.55607 -0.48934 -0.48559 -0.43817 -0.42475 -0.41701 -0.41135 -0.35326 -0.31228 -0.29935 -0.26884 -0.26720 -0.21957 -0.21023 -0.01558 -0.01112 0.01081 0.05972 0.08925 0.09078 0.11517 0.12120 0.16017 0.16720 0.17337 0.17839 0.21109 0.22283 0.23357 0.26109 0.31192 0.32702 0.38783 0.40601 0.45306 0.49302 0.51643 0.55345 0.57476 0.61846 0.66167 0.67845 0.72711 0.78005 0.82674 0.84592 0.85191 0.87930 0.95504 0.98577 1.02058 1.05066 1.07932 1.10310 1.13762 1.47683 1.60629 4.56270 4.62286 4.67825 5.13527 5.13969 5.24036 6.20919 7.31520 22.47431 22.49120 41.43023 41.48866 166.57510 191.49702 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 0.00001 -0.00186 0.00008 0.00005 0.00000 0.00002 -0.00002 0.00138 -0.00002 0.01631 0.01286 0.01428 -0.01470 0.00110 0.00085 -0.00995 -0.00233 0.00612 0.00051 0.01436 0.00472 0.00151 0.00021 -0.00309 -0.00068 -0.00020 0.00308 -0.00705 -0.00382 -0.00624 -0.00203 0.00019 0.00231 0.00228 0.00117 -0.00076 -0.00048 -0.00218 -0.00276 -0.00259 -0.00102 -0.00396 0.00155 -0.00488 -0.00933 -0.00250 -0.00249 -0.01091 0.01276 0.00564 -0.00734 -0.01405 -0.00687 -0.00791 0.01201 -0.00274 -0.00395 0.00021 0.00088 0.00132 0.00136 0.00099 -0.00245 0.00270 0.00062 -0.00044 0.00028 0.00132 -0.00160 0.00807 0.00159 0.00215 -0.00017 -0.00023 0.00737 0.01386 0.10746 0.00002 -0.00005 -0.00011 0.00013 -0.00869 -1.52009 0.67075 0.00001 0.00000 0.00000 0.00000 0.00000 -0.32333 0.00007 -0.00529 0.00021 0.00014 -0.00001 0.00011 -0.00007 0.00410 -0.00006 0.04872 0.03851 0.04277 -0.04413 0.00329 0.00255 -0.02999 -0.00706 0.01846 0.00154 0.04346 0.01428 0.00457 0.00063 -0.00936 -0.00203 -0.00061 0.00931 -0.02142 -0.01183 -0.01899 -0.00630 0.00046 0.00681 0.00691 0.00340 -0.00206 -0.00149 -0.00666 -0.00784 -0.00747 -0.00276 -0.01159 0.00418 -0.01429 -0.02687 -0.00681 -0.00690 -0.03177 0.03737 0.01611 -0.02086 -0.03999 -0.01967 -0.02265 0.03437 -0.00791 -0.01123 0.00063 0.00277 0.00421 0.00359 0.00261 -0.00737 0.00806 0.00191 -0.00143 0.00087 0.00412 -0.00468 0.03120 0.00613 0.00832 -0.00065 -0.00088 0.02838 0.05572 0.43767 0.00008 -0.00014 -0.00018 0.00023 0.00899 1.82334 0.01361 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.53969 -0.00044 0.00940 -0.00038 -0.00026 0.00003 -0.00052 0.00032 -0.00884 0.00007 -0.10803 -0.08621 -0.09591 0.09992 -0.00741 -0.00578 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74109 1.22729 0.97788 1.00975 1.07137 0.94544 1.79898 1.79207 1.80505 0.21127 0.21212 0.21043 0.70116 0.62051 0.77605 0.74196 0.50774 0.87390 0.74223 1.22734 0.95293 1.02765 1.01537 0.52317 1.83022 1.83292 1.83306 0.16517 0.16263 0.16380 0.56810 0.63007 0.62332 0.31913 0.28017 0.44057 1.13227 0.85951 0.93175 0.92250 1.04251 1.13403 1.29595 0.26793 0.36223 0.50051 1.13222 0.85959 0.92386 0.92638 1.08889 1.13775 1.25849 0.31247 0.35190 0.48414 1.17428 0.81440 0.75185 0.64842 0.90925 0.78709 0.97135 0.16539 0.09455 0.17322 1.17429 0.81443 0.74976 0.64552 0.75035 0.96247 0.95265 0.06856 0.20336 0.16689 0.51141 0.44369 0.51497 0.22836 0.51497 0.23767 0.51998 0.27550 0.51495 0.23721 0.51883 0.27260 0.51438 0.23057 -0.3238 -4.6564 2.3543 5.2278 -45.9401 -57.3089 -51.6840 -1.9318 -0.2454 -0.0664 5.7042 -5.6646 -0.0396 -1.9318 -0.2454 -0.0664 -30.9508 -66.0154 -8.6635 -8.3838 -33.0482 -3.8610 -9.1752 -17.7945 -4.4464 -1.5833 -566.2780 -590.9339 -100.4969 -49.0403 -2.2218 -62.3598 1.0094 1.9697 1.3373 -195.2216 -122.2785 -116.4494 0.4800 -2.4158 -16.5233 0 0 0 0 0 0 0 0 0 0 0 0 0 119.05896099999998 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.050795 0.000000 3.157364 1.749028 0.000000 3.262929 1.749245 2.774031 0.000000 4.536352 2.762915 1.481766 3.218246 0.000000 3.575983 2.776870 3.614311 1.479559 4.221144 0.000000 3.048819 1.439251 2.510387 2.358288 2.942421 3.737132 0.000000 4.929609 3.045967 2.143003 2.855280 1.104418 3.727407 3.288203 0.000000 5.203135 3.661900 2.055277 4.211169 1.100070 5.045574 3.940325 1.809754 0.000000 4.851098 3.004643 2.149979 3.573165 1.108697 4.818577 2.631871 1.810128 1.805248 0.000000 3.863748 3.106550 3.413490 2.139761 4.010532 1.104826 4.252610 3.497910 4.641184 4.818267 0.000000 4.583033 3.667703 4.503004 2.056020 4.855725 1.099978 4.374922 4.169062 5.707399 5.381660 1.809045 0.000000 3.091254 2.965318 4.077301 2.136224 4.955402 1.105305 4.007546 4.634367 5.769955 5.509794 1.807446 1.811217 0.000000 2.5984248 1.7947808 1.1963670 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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 7895 LenC2= 1633 LenP2D= 5380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 9.57D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -969.466993643794 -969.478502051997 -0.011508408203 -969.650088651769 -0.171586599773 -969.653148250641 -0.003059598872 -969.658623748908 -0.005475498267 -969.659187421928 -0.000563673020 -969.659270399262 -0.000082977333 -969.659272637940 -0.000002238678 -969.659273018788 -0.000000380848 -969.659420087565 -0.000147068777 -969.659420207162 -0.000000119597 -969.659420189989 0.000000017173 -969.659420212540 -0.000000022551 -969.659420212817 -0.000000000277 -969.659420212873 -0.000000000056 -969.659420212872 0.000000000001 -969.659420212877 -0.000000000005 -969.659420213 17 9.674385256381e+02 -3.110697523638e+03 7.671113487950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27398671e-01 -1.83198081e+00 9.26267062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 15 8 8 6 6 1 1 1 1 1 1 1 0.026397812 0.046403576 -0.011908480 0.008695016 0.034063377 0.032307507 -0.034255772 0.022125617 -0.020785714 -0.009389437 -0.048275424 -0.028296093 -0.018858002 -0.021651971 -0.001451904 0.022308567 -0.011285258 0.000830779 -0.001795542 -0.009289365 0.015673628 0.001142416 -0.007395702 -0.002828689 -0.004273231 0.004307627 -0.000441492 -0.001050298 -0.007919134 0.009606014 -0.001652928 -0.004492011 -0.002266823 0.005177443 -0.001173064 0.010851750 0.007553958 0.004581731 -0.001290483 0.048275424 0.018175984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.690985738978 -969.690992698944 -0.000006959966 -969.690992017018 0.000000681926 -969.690992863991 -0.000000846973 -969.690992880513 -0.000000016521 -969.690992886032 -0.000000005520 -969.690992886290 -0.000000000257 -969.690992886324 -0.000000000035 -969.690992886333 -0.000000000009 -969.690992886 9 9.665059151126e+02 -3.071383965008e+03 7.482880944191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 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 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 -88.064527 -76.487447 -18.802996 -18.799605 -9.960639 -9.955697 -7.665190 -6.460502 -5.691864 -5.677876 -5.677165 -4.677347 -4.676874 -4.674848 -0.962966 -0.933808 -0.705022 -0.640690 -0.634412 -0.549337 -0.462961 -0.452457 -0.419061 -0.409036 -0.404272 -0.393156 -0.355736 -0.316494 -0.292799 -0.262319 -0.256003 -0.217037 -0.214199 -0.065756 -0.035256 -0.022771 0.034820 0.065305 0.081082 0.102325 0.120037 0.157031 0.162571 0.170282 0.175139 0.216148 0.227772 0.245196 0.257398 0.284652 0.315286 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74114 1.22721 0.97889 1.00923 1.08272 0.93719 1.79786 1.79247 1.80263 0.21187 0.21278 0.21126 0.67973 0.61082 0.73872 0.73482 0.61877 0.85702 0.74232 1.22721 0.95471 1.02673 1.02678 0.55381 1.82944 1.82908 1.83130 0.16529 0.16458 0.16418 0.55503 0.56339 0.59444 0.38262 0.29972 0.44051 1.13253 0.85928 0.94863 0.94735 1.04735 1.16477 1.15921 0.32467 0.41431 0.45980 1.13249 0.85936 0.94418 0.94161 1.12503 1.08023 1.17577 0.37472 0.39096 0.46198 1.17438 0.81437 0.75049 0.66880 0.83669 0.84112 0.94503 0.13203 0.12799 0.19196 1.17438 0.81443 0.74989 0.66770 0.80410 0.94158 0.87684 0.11509 0.18971 0.14791 0.49540 0.43308 0.51076 0.24708 0.51054 0.23802 0.51130 0.27376 0.51206 0.25405 0.51167 0.24413 0.50784 0.24529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P O O C C H H H H H H H -0.245158 0.648878 -0.457903 -0.486341 -0.482857 -0.481639 0.071518 0.242157 0.251447 0.214936 0.233891 0.244200 0.246871 0.00000 -5.60680133e-01 -1.34200147e+00 5.36800212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4251 -3.4110 1.3644 3.9405 -45.6620 -55.4474 -53.2198 -2.5181 -3.0129 3.8357 5.7811 -4.0043 -1.7767 -2.5181 -3.0129 3.8357 -47.4949 -62.5222 -24.5230 -15.0554 -31.5359 -8.5959 -17.3474 -13.2108 -10.0653 -1.4064 -608.5530 -610.7740 -150.1875 -72.4244 -6.2291 -83.1698 12.9602 -14.2092 26.4010 -198.3929 -134.8786 -127.5335 5.2767 -5.7859 -22.7966 0 -969.6909929 6.482E-9 3.953E-5 4.2980821,-2.9771271,-1.3209551,-1.8721634,-2.2400343,2.8517181 C01 [X(C2H7O2P1S1)] -0.5606801 -1.3420015 0.5368002 @ -0.000001429 0.000029922 -0.000016459 -0.000112029 0.000045853 -0.000035093 0.000068270 -0.000056124 0.000045559 0.000019707 -0.000073769 0.000031947 0.000017525 0.000087922 -0.000024870 -0.000010879 -0.000062716 -0.000073381 0.000006459 -0.000002002 -0.000022506 -0.000001747 -0.000008287 -0.000010792 -0.000005178 -0.000019166 -0.000004527 -0.000011691 0.000002855 -0.000012363 -0.000001781 0.000026617 0.000038818 0.000014121 0.000032754 0.000052971 0.000018653 -0.000003860 0.000030696 119.05896099999998 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000080039 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C2H7O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 119.05896099999998 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12875.inp" -scrdir="/scratch/" chk=000080039-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 000080039 1 2 3 4 5 6 7 8 9 10 11 12 13 32 31 16 16 12 12 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000060 0.143383 0.043833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.8989729276 90 196 90 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 119.05896099999998 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.050796 0.000000 3.157364 1.749028 0.000000 3.262928 1.749245 2.774030 0.000000 4.536352 2.762915 1.481767 3.218247 0.000000 3.575983 2.776870 3.614310 1.479559 4.221144 0.000000 3.048819 1.439251 2.510386 2.358288 2.942422 3.737131 0.000000 4.929609 3.045967 2.143003 2.855281 1.104418 3.727407 3.288203 0.000000 5.203135 3.661900 2.055277 4.211169 1.100069 5.045573 3.940325 1.809753 0.000000 4.851098 3.004643 2.149980 3.573165 1.108697 4.818577 2.631871 1.810128 1.805248 0.000000 3.863748 3.106551 3.413490 2.139762 4.010533 1.104826 4.252611 3.497910 4.641184 4.818268 0.000000 4.583033 3.667703 4.503003 2.056020 4.855724 1.099977 4.374922 4.169062 5.707398 5.381660 1.809045 0.000000 3.091254 2.965318 4.077300 2.136223 4.955402 1.105306 4.007545 4.634367 5.769954 5.509794 1.807446 1.811216 0.000000 C2H7O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 119.05896099999998 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:5.4,6.1/rA:13S1P4OOCCHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 2.5984249 1.7947808 1.1963671 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= 1711 NPrTT= 7895 LenC2= 1633 LenP2D= 5380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 9.57D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -969.491076694431 -969.465836247282 0.025240447149 -969.677380842605 -0.211544595323 -969.673102651825 0.004278190780 -969.687607034578 -0.014504382753 -969.690808563671 -0.003201529093 -969.690936100065 -0.000127536393 -969.690936992049 -0.000000891985 -969.690937427231 -0.000000435182 -969.690966164905 -0.000028737674 -969.690966316356 -0.000000151451 -969.690966299079 0.000000017278 -969.690966331199 -0.000000032121 -969.690966333493 -0.000000002294 -969.690966333907 -0.000000000414 -969.690966333940 -0.000000000033 -969.690966333931 0.000000000009 -969.690966333933 -0.000000000003 -969.690966334 18 9.665058745592e+02 -3.071383843809e+03 7.482880299879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9310465. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.48D-15 2.38D-09 XBig12= 1.87D+02 7.27D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.48D-15 2.38D-09 XBig12= 8.56D+01 1.61D+00. 39 vectors produced by pass 2 Test12= 4.48D-15 2.38D-09 XBig12= 5.20D-01 1.28D-01. 39 vectors produced by pass 3 Test12= 4.48D-15 2.38D-09 XBig12= 2.55D-04 2.25D-03. 22 vectors produced by pass 4 Test12= 4.48D-15 2.38D-09 XBig12= 1.44D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 4.48D-15 2.38D-09 XBig12= 1.15D-12 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 181 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.115 8.308 66.406 6.039 1.433 50.039 186.214 37.708 116.646 25.641 17.466 90.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.600S 2017-06-12T02:49:04.000+02:00 -88.06452 -76.48745 -18.80301 -18.79961 -9.96063 -9.95570 -7.66519 -6.46050 -5.69186 -5.67787 -5.67716 -4.67735 -4.67688 -4.67485 -0.96297 -0.93381 -0.70502 -0.64069 -0.63441 -0.54934 -0.46296 -0.45246 -0.41906 -0.40904 -0.40427 -0.39316 -0.35574 -0.31650 -0.29280 -0.26233 -0.25601 -0.21703 -0.21418 -0.06576 -0.03526 -0.02278 0.03482 0.06531 0.08108 0.10233 0.12003 0.15704 0.16259 0.17028 0.17513 0.21614 0.22777 0.24520 0.25739 0.28464 0.31528 0.38977 0.40135 0.43735 0.48795 0.51638 0.55465 0.57775 0.62092 0.65588 0.69220 0.70543 0.76645 0.81191 0.82191 0.85144 0.87126 0.96702 0.97990 1.01315 1.05994 1.07743 1.08116 1.14589 1.48163 1.55850 4.56101 4.60732 4.65567 5.12251 5.13111 5.21305 6.16863 7.26552 22.47723 22.49037 41.41346 41.46473 166.51694 191.45223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P O O C C H H H H H H H -0.245200 0.648888 -0.457928 -0.486325 -0.482734 -0.481648 0.071523 0.242139 0.251429 0.214903 0.233897 0.244200 0.246856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S P O O C C -0.245200 0.720411 -0.457928 -0.486325 0.225737 0.243306 0.00000 1.22679712e+00 8.69190785e-01 3.78253405e-01 9.01146517e+01 8.30799643e+00 6.64058265e+01 6.03855637e+00 1.43307335e+00 5.00385567e+01 -19.9795 -7.6624 -0.0021 -0.0009 0.0025 14.3570 73.6480 83.8396 101.1349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6267 83.8068 101.0106 125.9685 156.9708 165.3489 263.0694 323.1418 389.4573 527.6991 635.7395 642.6430 843.0251 862.8194 950.8723 989.2397 1101.5065 1115.6446 1120.1851 1131.6866 1420.0570 1425.4542 1455.2934 1456.2138 1467.5386 1472.0840 2237.6336 2964.3454 2982.8799 3067.4429 3082.6088 3126.3019 3128.9283 2.9558 1.8951 1.0599 1.5214 4.7553 4.1919 6.0405 5.0624 6.1209 8.6129 8.6546 6.5227 1.1528 1.3080 10.1757 4.6740 1.2488 1.2480 1.3058 1.3077 1.1202 1.1174 1.0507 1.0491 1.0532 1.0535 1.0399 1.0340 1.0301 1.1000 1.1051 1.1024 1.1027 0.0094 0.0078 0.0064 0.0142 0.0690 0.0675 0.2463 0.3115 0.5470 1.4131 2.0609 1.5871 0.4827 0.5737 5.4207 2.6949 0.8927 0.9152 0.9654 0.9868 1.3310 1.3377 1.3111 1.3107 1.3364 1.3451 3.0677 5.3532 5.4000 6.0980 6.1869 6.3483 6.3608 3.5113 3.7376 0.1822 1.5669 1.6705 14.1788 18.8860 5.9398 7.4549 10.0200 97.2910 89.6183 85.7520 113.8478 157.8964 108.2295 0.5276 0.2013 0.6086 1.1304 2.1520 5.2243 15.0741 15.8143 18.9561 13.1330 67.6725 54.5536 41.0535 36.0758 29.0159 12.0193 13.0033 16 15 8 8 6 6 1 1 1 1 1 1 1 0.03 0.02 0.01 0.04 0.05 -0.05 0.03 0.02 -0.04 0.00 0.05 -0.08 0.06 -0.24 0.11 -0.25 0.04 0.07 0.09 0.07 -0.06 0.22 -0.26 0.28 0.04 -0.23 0.08 -0.07 -0.42 0.07 -0.43 0.09 -0.02 -0.23 0.04 0.07 -0.24 -0.02 0.27 0.01 -0.06 0.04 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