Gaussian 09 GINC-KIMIK2031 CBGUSER 000015777 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 115.004061 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21549.inp" -scrdir="/scratch/" chk=000015777.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 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 1 2 3 5 5 5 6 6 6 7 7 7 2 3 4 10 5 7 6 8 9 11 12 13 14 15 16 1.6267 1.627 1.5068 1.4115 1.4173 1.4167 1.5137 1.0945 1.0945 1.0936 1.095 1.095 1.0929 1.0936 1.0929 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 A26 2 2 2 3 3 4 1 1 2 2 2 6 6 8 5 5 5 11 11 12 3 3 3 14 14 15 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 10 4 10 10 5 7 6 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 101.3281 111.3326 103.6273 111.76 103.5805 122.8108 118.2504 117.434 109.0067 109.0623 109.193 110.3944 110.3207 108.8388 110.9346 110.6231 110.612 108.8393 108.8373 106.8811 109.8802 110.4439 108.6385 110.0773 108.8568 108.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 10 2 4 10 1 1 1 1 1 1 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 7 7 7 6 8 9 14 15 16 11 12 13 11 12 13 11 12 13 167.5198 -73.5246 60.3635 -47.491 -166.1397 59.7019 179.9952 -59.4086 59.4097 77.5158 -44.1104 -163.4933 179.937 -59.1738 59.0577 60.162 -178.9487 -60.7172 -60.1724 60.7168 178.9483 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 72 100 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= 2080 NPrTT= 10043 LenC2= 2015 LenP2D= 6978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.10D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00235 0.00438 0.00579 0.01932 0.05680 0.05740 0.05798 0.05857 0.09650 0.10133 0.10637 0.10981 0.11527 0.11952 0.13642 0.15658 0.15878 0.16001 0.16114 0.16257 0.16869 0.17997 0.18192 0.21265 0.22153 0.24248 0.25500 0.31309 0.34244 0.34293 0.34327 0.34400 0.34435 0.34503 0.34710 0.35505 0.38201 0.43156 0.43780 0.47493 0.71302 RFO step: Lambda=-2.48804912D-08. 1 2 3 0.00177565 0.00000144 0.00000000 0.00000108 0.00000003 0.00000003 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 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.28173 3.29160 2.99608 2.72860 2.82488 2.79298 2.88257 2.08944 2.09193 2.08951 2.08504 2.08449 2.08793 2.09555 2.07860 1.83685 2.04956 1.68031 1.95246 1.82033 2.08746 2.07401 2.05953 1.85396 1.89869 1.90438 1.95524 1.95092 1.89916 1.91717 1.93490 1.93033 1.89310 1.89342 1.89395 1.93972 1.94627 1.83027 1.91264 1.92368 1.90981 -1.55509 0.63003 2.86573 -0.96241 3.07628 0.79582 -3.07273 -0.96492 1.10471 1.12722 -1.01249 -3.07766 3.13901 -1.05218 1.04950 1.06808 -3.12311 -1.02143 -1.06875 1.02325 3.12493 -0.00003 0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00009 0.00002 -0.00008 -0.00009 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00026 0.00005 -0.00002 0.00023 0.00008 -0.00013 0.00001 -0.00022 0.00004 0.00005 -0.00001 -0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00006 -0.00004 0.00007 -0.00008 0.00003 -0.00004 -0.00002 0.00011 -0.00005 -0.00076 -0.00079 -0.00084 0.00135 0.00137 0.00139 -0.00143 -0.00135 -0.00132 0.00001 0.00001 -0.00002 -0.00007 -0.00007 -0.00010 -0.00001 -0.00001 -0.00004 0.00000 0.00012 0.00002 -0.00001 -0.00011 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00010 -0.00005 0.00002 0.00004 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00029 0.00029 0.00033 0.00117 0.00120 0.00118 -0.00060 -0.00070 -0.00067 0.00006 0.00005 0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00006 -0.00007 0.00001 -0.00019 -0.00004 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00022 0.00003 0.00000 0.00023 0.00008 -0.00016 0.00011 -0.00027 0.00006 0.00010 -0.00008 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00009 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00012 -0.00006 -0.00047 -0.00050 -0.00051 0.00251 0.00258 0.00257 -0.00203 -0.00205 -0.00199 0.00007 0.00005 0.00005 -0.00008 -0.00009 -0.00009 -0.00002 -0.00003 -0.00003 3.28168 3.29167 2.99601 2.72861 2.82469 2.79294 2.88263 2.08947 2.09194 2.08950 2.08505 2.08449 2.08795 2.09556 2.07859 1.83663 2.04960 1.68031 1.95269 1.82040 2.08731 2.07412 2.05926 1.85402 1.89879 1.90430 1.95523 1.95088 1.89915 1.91716 1.93490 1.93034 1.89309 1.89344 1.89395 1.93981 1.94626 1.83028 1.91261 1.92367 1.90977 -1.55511 0.63015 2.86567 -0.96288 3.07578 0.79531 -3.07021 -0.96234 1.10728 1.12519 -1.01454 -3.07966 3.13908 -1.05213 1.04955 1.06800 -3.12320 -1.02153 -1.06876 1.02322 3.12489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.005146 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.169427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 2 3 4 10 5 7 6 8 9 11 12 13 14 15 16 1.7366 1.7418 1.5855 1.4439 1.4949 1.478 1.5254 1.1057 1.107 1.1057 1.1034 1.1031 1.1049 1.1089 1.1 -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|-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 A26 2 2 2 3 3 4 1 1 2 2 2 6 6 8 5 5 5 11 11 12 3 3 3 14 14 15 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 10 4 10 10 5 7 6 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 105.244 117.4313 96.2744 111.8677 104.297 119.6028 118.8322 118.0022 106.2241 108.7871 109.1127 112.0271 111.7795 108.8141 109.8456 110.8614 110.6 108.4667 108.4852 108.5154 111.1378 111.5133 104.8666 109.586 110.2187 109.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 10 2 4 10 1 1 1 1 1 1 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 2 2 2 3 3 3 5 5 5 7 7 7 6 6 6 6 6 6 6 6 5 5 5 7 7 7 6 8 9 14 15 16 11 12 13 11 12 13 11 12 -89.0998 36.098 164.1942 -55.1422 176.2578 45.5974 -176.0542 -55.2859 63.2951 64.5848 -58.0116 -176.3371 179.8521 -60.2854 60.1319 61.1964 -178.9411 -58.5238 -61.2347 58.6278 -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 0 115.004061 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.626682 0.000000 1.627033 2.516561 0.000000 1.506753 2.588371 2.595227 0.000000 2.614796 1.417259 3.852555 3.260715 0.000000 3.922550 2.386887 4.856850 4.583950 1.513690 0.000000 2.603503 2.858482 1.416698 3.874538 4.147445 4.853503 0.000000 2.844296 2.054212 4.129164 3.675622 1.094502 2.154965 4.308687 0.000000 2.846328 2.055841 4.277370 2.954606 1.094506 2.154041 4.863539 1.780316 0.000000 1.411468 2.391702 2.391228 2.562686 2.943431 4.305445 2.922493 2.613816 3.329765 0.000000 4.759422 3.342807 5.843842 5.303901 2.161074 1.093626 5.869535 2.505631 2.504596 4.988283 0.000000 4.203027 2.648107 4.985634 4.659326 2.158210 1.094997 5.062065 3.067095 2.504137 4.888635 1.780008 0.000000 4.202211 2.647033 4.861158 5.141845 2.158062 1.094985 4.538698 2.505065 3.066337 4.438411 1.779977 1.759080 0.000000 2.990209 2.650649 2.062677 4.200932 3.913834 4.302670 1.092950 4.256794 4.700442 3.530729 5.363268 4.374611 3.900296 0.000000 2.739396 2.967820 2.070113 4.186378 4.012380 4.764914 1.093620 3.897118 4.828780 2.514426 5.681389 5.201130 4.361519 1.791979 0.000000 3.514759 3.927077 2.047215 4.642005 5.237778 5.906138 1.092887 5.385480 5.928688 3.783396 6.933826 6.058941 5.535624 1.777936 1.779014 0.000000 3.2723824 1.4852449 1.0945524 -9.95523 -9.89649 -6.47575 -4.69196 -4.69176 -4.68934 -1.02382 -0.97462 -0.90855 -0.71347 -0.66370 -0.59732 -0.56215 -0.49319 -0.48147 -0.44677 -0.42343 -0.41500 -0.38601 -0.36363 -0.35126 -0.33247 -0.30877 -0.29929 -0.26830 -0.26438 -0.25175 -0.24037 0.00308 0.00940 0.03013 0.06665 0.09352 0.10618 0.10971 0.12492 0.14100 0.16283 0.16624 0.17385 0.17807 0.18690 0.19250 0.22883 0.23306 0.26383 0.27267 0.28285 0.30136 0.32386 0.34891 0.39616 0.40704 0.45138 0.48668 0.55558 0.62702 0.64058 0.65266 0.71085 0.74954 0.78840 0.82264 0.83336 0.85291 0.87876 0.88438 0.93827 0.96666 1.00259 1.03335 1.05823 1.08144 1.08769 1.11097 1.14790 1.23935 1.47122 1.53059 1.67102 4.62065 4.67386 4.73984 6.23225 22.47423 22.49304 22.61498 41.44358 41.47918 41.53562 166.60281 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 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 -76.49604 -18.79279 -18.79164 -18.73487 -9.96601 -9.95523 -9.89649 -6.47575 -4.69196 -4.69176 -4.68934 -1.02382 -0.97462 -0.90855 -0.71347 -0.66370 -0.59732 -0.56215 -0.49319 -0.48147 -0.44677 -0.42343 -0.41500 -0.38601 -0.36363 -0.35126 -0.33247 -0.30877 -0.29929 -0.26830 -0.26438 -0.25175 -0.24037 0.00308 0.00940 0.03013 0.06665 0.09352 0.10618 0.10971 0.12492 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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 0.74219 1.22740 0.95248 1.02854 1.01767 0.36223 1.82941 1.83377 1.83397 0.16600 0.16430 0.16355 0.55323 0.60307 0.63728 0.25186 0.13476 0.33874 1.13220 0.85958 0.92038 0.94230 0.99831 1.24223 1.25096 0.20643 0.47846 0.48599 1.13225 0.85954 0.92861 0.92673 1.18844 1.00531 1.28595 0.44285 0.21372 0.49905 1.13261 0.85913 0.96188 0.99380 1.17523 1.05128 1.14192 0.48890 0.35089 0.44380 1.17434 0.81431 0.74824 0.57280 0.73447 0.95770 0.92583 0.00794 0.15735 0.13856 1.17420 0.81434 0.72834 0.66632 0.89699 0.90928 0.92810 0.15449 0.17950 0.21097 1.17428 0.81441 0.75067 0.64881 0.99631 0.70685 0.96577 0.22514 0.04472 0.17371 0.52297 0.27954 0.51906 0.24177 0.51336 0.47027 0.51157 0.27531 0.51101 0.24754 0.51243 0.26367 0.51488 0.22781 0.52049 0.27984 0.51532 0.23925 2.3549 -3.9295 -3.1810 5.5772 -47.9080 -55.2932 -48.7250 6.7205 2.1410 -2.1471 2.7341 -4.6512 1.9171 6.7205 2.1410 -2.1471 21.5856 -30.8386 11.2390 2.1702 -9.6737 0.1139 1.7521 -0.6498 1.6398 1.6661 -893.8952 -438.5723 -105.8626 25.9868 -8.9427 34.3385 0.9930 -7.7505 6.1421 -207.4477 -170.5653 -84.6799 -0.9629 -2.0471 0.1490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.004061 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.736619 0.000000 1.741841 2.764152 0.000000 1.585459 2.840135 2.757698 0.000000 2.784652 1.494862 3.601408 3.298468 0.000000 4.063868 2.415702 4.842293 4.732546 1.525393 0.000000 2.763302 3.221296 1.477980 4.105880 4.207197 5.104871 0.000000 2.970532 2.126442 4.071725 2.940710 1.105685 2.194191 4.946869 0.000000 3.039782 2.131601 3.327170 3.511623 1.107000 2.192109 3.944195 1.799295 0.000000 1.443913 2.376727 2.522118 2.619214 3.772502 4.739993 2.983731 4.021662 4.228079 0.000000 4.923595 3.391549 5.629712 5.371733 2.166710 1.105719 5.971147 2.542905 2.540180 5.740480 0.000000 4.349747 2.666991 4.827114 5.300383 2.177825 1.103358 4.770059 3.109604 2.537849 4.893974 1.792454 0.000000 4.300965 2.661665 5.364283 4.941049 2.174305 1.103065 5.623462 2.536126 3.106042 4.717529 1.792426 1.790849 0.000000 3.053793 2.872247 2.140783 4.486577 3.714100 4.353804 1.104883 4.625722 3.453583 3.348572 5.206699 3.857039 4.929465 0.000000 3.008610 3.571175 2.148533 4.423745 4.808741 5.618016 1.108918 5.503697 4.756644 2.675023 6.585343 5.274007 5.953644 1.808842 0.000000 3.661267 4.217324 2.056339 4.811035 5.031576 5.949421 1.099950 5.763769 4.574576 3.973146 6.725153 5.562612 6.570744 1.808507 1.803016 0.000000 2.8254852 1.3908510 1.0329879 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= 95 95 95 95 95 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 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= 2080 NPrTT= 10043 LenC2= 2005 LenP2D= 6847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.76D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -685.700130381139 -685.380871708138 0.319258673001 -685.908743909551 -0.527872201413 -685.995765775831 -0.087021866280 -686.058018506565 -0.062252730734 -686.064258150758 -0.006239644193 -686.064806480043 -0.000548329285 -686.064827184437 -0.000020704394 -686.064832260868 -0.000005076431 -686.064833586504 -0.000001325636 -686.064900032628 -0.000066446124 -686.064900136481 -0.000000103853 -686.064900081255 0.000000055226 -686.064900166916 -0.000000085661 -686.064900168801 -0.000000001885 -686.064900168837 -0.000000000036 -686.064900168844 -0.000000000007 -686.064900168838 0.000000000006 -686.064900169 18 6.844397121966e+02 -2.469312237461e+03 6.741994842695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26478380e-01 -1.54596751e+00 -1.25149514e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 -0.011070966 -0.002444770 -0.022204250 0.016330501 -0.044018438 0.022268441 -0.037225125 -0.003111158 0.018693190 -0.007513857 0.079626663 0.017975282 0.029410946 0.005515167 -0.003606374 -0.001127610 -0.004524853 0.003332084 -0.005319403 -0.028092471 0.001576453 0.002860826 0.000172798 -0.012350653 0.002913271 0.009016503 0.000517412 0.000960272 0.001370967 -0.018896153 0.006065130 0.002018376 -0.002522075 0.000409861 0.002479003 0.005341763 -0.000310208 -0.005884175 -0.002755972 0.005851156 -0.004864303 0.002096799 0.003502417 -0.007342778 -0.009936927 -0.005737212 0.000083470 0.000470981 0.079626663 0.017406431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.096984054526 -686.097013313933 -0.000029259408 -686.097011953468 0.000001360466 -686.097013476910 -0.000001523442 -686.097041818415 -0.000028341505 -686.097041826930 -0.000000008515 -686.097041883637 -0.000000056707 -686.097041913538 -0.000000029901 -686.097041924913 -0.000000011375 -686.097041925335 -0.000000000422 -686.097041925385 -0.000000000050 -686.097041925397 -0.000000000012 -686.097041925 12 6.834313616216e+02 -2.431077067868e+03 6.559901198246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -76.494116 -18.795947 -18.795436 -18.750264 -9.962339 -9.960572 -9.898626 -6.466766 -4.683541 -4.682974 -4.681409 -0.967260 -0.931585 -0.882967 -0.699808 -0.649484 -0.591146 -0.544283 -0.466715 -0.454440 -0.428632 -0.411363 -0.407368 -0.378227 -0.352703 -0.348582 -0.334180 -0.312959 -0.296400 -0.260004 -0.256000 -0.243296 -0.240995 -0.042792 -0.005171 0.013105 0.043790 0.074795 0.083666 0.094274 0.117566 0.122982 0.158900 0.161238 0.163214 0.168436 0.187085 0.188980 0.225752 0.235940 0.259820 0.269613 0.283016 0.289595 0.306857 0.342320 0.388143 0.416012 0.433420 0.478290 0.504765 0.618176 0.661346 0.668383 0.710437 0.748882 0.786791 0.800414 0.827018 0.843858 0.854952 0.885511 0.936200 0.956399 0.992278 1.019404 1.064430 1.067909 1.079898 1.092042 1.134984 1.238110 1.431989 1.510688 1.623948 4.603940 4.647589 4.707628 6.181242 22.469885 22.486949 22.609778 41.427565 41.435681 41.504093 166.533352 106.132667 29.118463 29.118415 29.119538 15.960861 15.959370 15.956715 15.604291 14.672189 14.669329 14.672287 2.501061 2.662846 2.833123 1.586768 1.736622 1.783309 1.741034 1.745848 1.464067 1.099330 1.368143 1.168602 1.819650 1.484220 1.628132 1.314237 1.963362 2.083703 2.077058 2.208089 2.175524 2.286828 3.058760 2.477653 2.054291 1.897371 2.093602 1.572034 1.141187 1.365508 1.379175 1.072836 1.191892 1.068239 1.136022 1.238631 1.286119 1.094491 1.343078 1.483528 1.442548 1.348174 1.969986 1.404164 2.246168 2.649308 2.393905 2.748276 2.199308 2.341082 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0.02210 -0.08165 -0.02081 -0.08155 0.08954 -0.06524 -0.01755 0.04421 -0.07841 0.12602 -0.11266 0.04898 0.08952 0.13758 -0.31772 0.32055 0.06008 0.27737 0.12217 -0.31181 -0.28719 0.07862 0.72356 -0.67416 0.83426 0.00051 0.03063 0.14995 -0.03897 -0.01382 0.00630 -0.01772 0.02808 -0.01339 0.02109 -0.00111 0.00643 0.00114 0.00322 0.00519 0.00013 -0.00022 -0.00067 0.00043 0.00010 0.00285 -0.00008 0.00192 0.00053 -0.00102 -0.00127 -0.00087 0.00818 -0.00444 0.00033 0.02491 0.01096 0.00525 -0.00974 0.00822 -0.01647 0.11086 -0.00666 0.06687 0.02511 0.06914 -0.01931 -0.10223 -0.07492 -0.00480 0.05548 -0.03851 0.01618 -0.07453 -0.02516 0.38661 -0.04154 -0.20599 -0.20988 -0.50249 -0.09608 -0.79518 1.18531 -0.31219 -0.52112 1.52669 -0.10173 -0.36284 0.13511 -0.52434 -0.05711 -0.08955 -0.05357 0.53421 0.02684 0.42571 0.39192 -0.32289 -0.21274 -0.69157 0.92393 -0.39343 0.08117 -0.03113 0.02426 -0.72293 -0.16208 0.09717 0.22469 -0.94451 0.38958 -1.03272 0.06388 -0.57240 -0.25971 0.61241 0.48030 -0.05208 -1.29730 1.07785 -1.17592 0.04250 -0.45766 0.34785 -0.22707 0.05322 -0.00228 0.10807 -0.11203 0.05969 -0.12017 0.00795 0.03226 -0.05647 0.01622 -0.02409 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 0.74227 1.22729 0.95390 1.02754 1.03524 0.39315 1.82770 1.83264 1.83047 0.16631 0.16378 0.16495 0.52940 0.60334 0.57934 0.30153 0.14006 0.35222 1.13248 0.85936 0.93995 0.95589 1.01925 1.16523 1.20261 0.31613 0.48294 0.45776 1.13248 0.85934 0.94343 0.94797 1.19834 1.01638 1.17137 0.46989 0.30141 0.45047 1.13276 0.85903 0.96975 1.01320 1.17869 0.92830 1.19530 0.50306 0.32636 0.50502 1.17446 0.81429 0.74982 0.60229 0.78917 0.91564 0.86034 0.05325 0.13303 0.13201 1.17423 0.81437 0.72752 0.67422 0.88008 0.90306 0.93347 0.14254 0.17634 0.22582 1.17438 0.81440 0.74943 0.66953 0.96780 0.69353 0.96319 0.20115 0.05158 0.20635 0.51271 0.24719 0.51491 0.26584 0.49740 0.46641 0.50653 0.28120 0.50898 0.26479 0.50835 0.25793 0.51100 0.24981 0.51159 0.27448 0.51076 0.23754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O C C C H H H H H H H H H 1.128871 -0.531613 -0.491092 -0.611477 -0.224302 -0.651639 -0.491325 0.240102 0.219246 0.036192 0.212268 0.226229 0.233719 0.239192 0.213931 0.251698 0.00000 3.97530986e-01 -1.67292627e+00 2.25746316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0104 -4.2522 0.5738 4.4081 -45.1839 -56.8462 -48.9981 7.6872 2.7778 2.2920 5.1588 -6.5034 1.3446 7.6872 2.7778 2.2920 2.3257 -23.6874 60.1695 -2.4197 -8.8746 21.6753 -7.1587 -4.8324 34.1750 -1.6257 -919.2267 -404.9708 -243.3974 29.7354 -23.9827 26.0038 85.3486 -18.7670 69.7306 -211.0283 -190.6191 -116.6338 18.3334 -15.0423 9.0219 0 -686.0970419 5.784E-9 1.945E-5 3.8354694,-4.8351374,0.999668,5.7152108,2.065213,1.7040725 C01 [X(C3H9O3P1)] 0.397531 -1.6729263 0.2257463 @ 0.000050464 0.000009112 -0.000012574 0.000001934 0.000040659 0.000052002 -0.000055851 -0.000006149 0.000017693 0.000014129 -0.000008651 -0.000006365 -0.000039817 -0.000029088 -0.000058863 0.000014168 -0.000002582 -0.000002079 0.000024084 0.000003402 0.000007671 -0.000004246 0.000012014 0.000007542 0.000000896 -0.000006257 0.000008036 -0.000003944 0.000001411 -0.000003656 -0.000002080 0.000000086 -0.000000330 0.000001121 -0.000001853 0.000000086 0.000001149 -0.000000759 -0.000001584 0.000001671 -0.000004257 -0.000005215 -0.000003689 -0.000004848 -0.000003067 0.000000011 -0.000002242 0.000000703 115.004061 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000015777 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H9O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 115.004061 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22453.inp" -scrdir="/scratch/" chk=000015777-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 000015777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 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| 0.000100 0.000033 0.097587 0.042548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.5585435628 96 216 96 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.004061 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.736619 0.000000 1.741841 2.764152 0.000000 1.585459 2.840135 2.757698 0.000000 2.784652 1.494862 3.601408 3.298468 0.000000 4.063868 2.415702 4.842294 4.732546 1.525393 0.000000 2.763302 3.221297 1.477980 4.105880 4.207198 5.104871 0.000000 2.970532 2.126442 4.071725 2.940710 1.105685 2.194191 4.946869 0.000000 3.039782 2.131602 3.327170 3.511624 1.107000 2.192109 3.944196 1.799295 0.000000 1.443914 2.376726 2.522119 2.619214 3.772502 4.739993 2.983732 4.021662 4.228080 0.000000 4.923595 3.391549 5.629712 5.371733 2.166710 1.105719 5.971147 2.542904 2.540179 5.740480 0.000000 4.349747 2.666991 4.827114 5.300383 2.177825 1.103358 4.770060 3.109603 2.537848 4.893974 1.792454 0.000000 4.300965 2.661666 5.364283 4.941049 2.174305 1.103066 5.623463 2.536125 3.106042 4.717529 1.792426 1.790849 0.000000 3.053793 2.872247 2.140782 4.486577 3.714100 4.353804 1.104884 4.625721 3.453583 3.348572 5.206698 3.857040 4.929465 0.000000 3.008610 3.571175 2.148533 4.423745 4.808742 5.618016 1.108918 5.503696 4.756645 2.675024 6.585343 5.274007 5.953644 1.808842 0.000000 3.661267 4.217323 2.056339 4.811034 5.031576 5.949421 1.099950 5.763768 4.574576 3.973146 6.725152 5.562612 6.570744 1.808506 1.803016 0.000000 C3H9O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.004061 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:4.1,7.4/rA:16P4OOO1CCCHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s5;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.8254853 1.3908509 1.0329879 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= 2080 NPrTT= 10043 LenC2= 2005 LenP2D= 6847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.76D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -685.735932906901 -685.279585574883 0.456347332018 -685.825669143000 -0.546083568117 -685.908384952819 -0.082715809819 -686.089284218813 -0.180899265994 -686.095504080710 -0.006219861897 -686.097062840499 -0.001558759789 -686.097084860422 -0.000022019923 -686.097085840215 -0.000000979793 -686.097075344013 0.000010496202 -686.097074686402 0.000000657610 -686.097075506300 -0.000000819897 -686.097075499131 0.000000007169 -686.097075523175 -0.000000024044 -686.097075523792 -0.000000000617 -686.097075523812 -0.000000000020 -686.097075523819 -0.000000000008 -686.097075524 17 6.834311717701e+02 -2.431076678128e+03 6.559898872713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11795521. 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= 4656 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= 4.08D-15 1.96D-09 XBig12= 9.91D+01 4.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.08D-15 1.96D-09 XBig12= 5.17D+01 1.61D+00. 48 vectors produced by pass 2 Test12= 4.08D-15 1.96D-09 XBig12= 1.47D-01 8.53D-02. 48 vectors produced by pass 3 Test12= 4.08D-15 1.96D-09 XBig12= 2.00D-05 4.41D-04. 26 vectors produced by pass 4 Test12= 4.08D-15 1.96D-09 XBig12= 9.92D-10 4.41D-06. 3 vectors produced by pass 5 Test12= 4.08D-15 1.96D-09 XBig12= 4.01D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 221 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.011 -1.675 70.174 1.681 -1.309 54.998 106.631 -0.934 132.825 -3.100 -13.226 98.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245S 2017-04-21T22:34:53.000+02:00 -76.49413 -18.79595 -18.79545 -18.75028 -9.96234 -9.96058 -9.89863 -6.46677 -4.68355 -4.68298 -4.68142 -0.96726 -0.93159 -0.88297 -0.69980 -0.64948 -0.59115 -0.54428 -0.46672 -0.45445 -0.42863 -0.41137 -0.40737 -0.37823 -0.35270 -0.34858 -0.33418 -0.31296 -0.29640 -0.26001 -0.25600 -0.24331 -0.24100 -0.04281 -0.00518 0.01308 0.04378 0.07479 0.08367 0.09427 0.11756 0.12298 0.15890 0.16124 0.16322 0.16843 0.18708 0.18898 0.22573 0.23593 0.25981 0.26961 0.28300 0.28958 0.30683 0.34230 0.38814 0.41603 0.43338 0.47826 0.50474 0.61815 0.66135 0.66835 0.71043 0.74887 0.78677 0.80041 0.82699 0.84386 0.85496 0.88551 0.93620 0.95637 0.99227 1.01940 1.06443 1.06791 1.07989 1.09203 1.13494 1.23811 1.43199 1.51068 1.62392 4.60393 4.64755 4.70762 6.18122 22.46989 22.48695 22.60978 41.42755 41.43567 41.50408 166.53334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O C C C H H H H H H H H H 1.128533 -0.531522 -0.490988 -0.611381 -0.224274 -0.651610 -0.491331 0.240075 0.219261 0.036200 0.212265 0.226213 0.233725 0.239209 0.213929 0.251696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 P O O O C C C 1.164733 -0.531522 -0.490988 -0.611381 0.235062 0.020593 0.213502 0.00000 -4.61579179e-01 -1.55998675e+00 6.00586249e-01 7.50109381e+01 -1.67527730e+00 7.01736670e+01 1.68077154e+00 -1.30904996e+00 5.49980126e+01 -20.1224 -5.7121 -0.0024 -0.0014 -0.0006 8.2649 17.4256 60.6623 79.9028 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 7.7849 60.6246 79.8683 114.5386 141.0321 179.1539 241.8201 287.5703 309.3897 360.5881 456.5124 612.2870 659.4366 805.4852 842.0056 859.7620 910.2939 966.5547 1028.0187 1061.7668 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