Gaussian 09 GINC-KIMIK2075 CBGUSER 000065081 EM64L-G09RevD.01 30-May-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 195.04566099999994 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-773.inp" -scrdir="/scratch/" chk=000065081.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 000065081 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 31 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 9 7 8 9 10 9 11 14 15 12 16 17 13 18 19 20 21 22 23 24 25 26 27 28 1.6236 1.6234 1.5054 1.7833 1.417 1.4169 1.3619 1.4307 1.223 1.5138 1.094 1.0944 1.5139 1.0937 1.0942 1.5138 1.0959 1.0957 1.0935 1.0949 1.095 1.0936 1.0951 1.095 1.0935 1.0951 1.095 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|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 9 2 2 2 11 11 14 3 3 3 12 12 16 1 1 4 4 4 4 13 13 18 7 7 7 20 20 21 8 8 8 23 23 24 10 10 10 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 7 8 10 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.3643 112.7182 108.175 111.8856 107.6184 113.3819 118.5765 120.0055 115.4941 109.0096 109.7953 109.1875 110.1509 110.0006 108.6822 109.0071 109.9888 109.3491 109.8471 109.96 108.6776 117.0386 116.6827 126.2775 109.0134 109.4823 109.4658 109.7433 109.7384 109.3835 110.9402 110.6301 110.5787 108.8478 108.8353 106.8963 110.9356 110.6195 110.5877 108.8351 108.8393 106.9117 110.9626 110.5965 110.6098 108.8403 108.8513 106.866 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 10 10 9 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 2 3 3 3 9 9 9 9 9 9 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 8 8 8 4 6 4 6 4 6 11 14 15 12 16 17 1 6 13 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 66.5403 -53.823 179.9999 53.8767 174.8163 -59.9931 5.4227 -174.2155 115.3436 -64.2946 -120.3654 59.9964 179.9968 -59.2562 59.803 179.9951 -59.5136 59.755 -179.5987 0.0003 -179.9962 -59.9363 59.9598 -179.733 -58.8247 59.4089 59.7381 -179.3536 -61.1199 -60.0418 60.8665 179.1002 -179.7683 -58.8861 59.3657 59.6534 -179.4645 -61.2126 -59.9053 60.9768 179.2286 -179.985 -59.0937 59.101 60.1164 -178.9924 -60.7977 -60.1093 60.7819 178.9766 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|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-06 135 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5862 LenP2D= 18615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00181 0.00463 0.00541 0.00582 0.00617 0.00839 0.01290 0.01482 0.02228 0.03564 0.05342 0.05536 0.05584 0.05643 0.05667 0.05692 0.05721 0.05748 0.05823 0.05834 0.05838 0.05918 0.09009 0.10066 0.10887 0.11267 0.11391 0.11716 0.13398 0.13530 0.13559 0.14670 0.15929 0.15986 0.16001 0.16002 0.16014 0.16027 0.16047 0.16093 0.16423 0.17571 0.19734 0.21676 0.22030 0.22139 0.22925 0.23526 0.25154 0.25741 0.28090 0.30968 0.31195 0.31521 0.34096 0.34161 0.34198 0.34238 0.34246 0.34251 0.34256 0.34266 0.34319 0.34355 0.34388 0.34411 0.34435 0.34701 0.34971 0.37457 0.39217 0.42942 0.44341 0.45315 0.52143 0.66618 0.92464 RFO step: Lambda=-2.25491181D-08. 1 2 0.00109956 0.00000079 0.00000054 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.29952 3.26755 2.99914 3.64816 2.82678 2.83418 2.58657 2.85766 2.35349 2.88333 2.09173 2.09003 2.88278 2.09096 2.08653 2.87634 2.08700 2.08715 2.08990 2.08442 2.08511 2.09057 2.08451 2.08470 2.08868 2.08400 2.08373 1.85365 2.02745 1.69105 1.95198 1.81900 2.08822 2.06284 2.12393 2.03677 1.85622 1.89772 1.90117 1.95024 1.95773 1.89909 1.84850 1.90398 1.88799 1.95623 1.95963 1.90499 1.90688 2.16325 2.21303 1.85674 1.87648 1.87614 1.97410 1.97424 1.90067 1.91604 1.93102 1.93427 1.89462 1.89303 1.89392 1.91594 1.92893 1.93610 1.89286 1.89725 1.89185 1.91133 1.93741 1.93645 1.89166 1.89250 1.89335 1.67545 -0.50726 -2.73978 0.68028 2.90864 -1.09445 1.59887 -1.54947 -2.78712 0.34773 -0.59044 2.54441 2.89288 -1.28767 0.77947 -2.86645 -0.75774 1.31250 3.12816 -0.00644 -3.11033 -0.99065 1.05320 3.12333 -1.06914 1.03255 1.05494 -3.13754 -1.03585 -1.08311 1.00760 3.10929 -3.11752 -1.03037 1.06853 1.09117 -3.10486 -1.00596 -1.06050 1.02665 3.12555 3.13817 -1.05698 1.04971 1.08206 -3.11309 -1.00640 -1.08924 0.99879 3.10548 0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00017 -0.00005 0.00024 -0.00013 -0.00002 -0.00008 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00017 -0.00008 -0.00001 -0.00009 -0.00028 0.00001 0.00002 -0.00008 -0.00004 -0.00011 0.00007 0.00007 0.00008 0.00002 0.00002 0.00009 -0.00008 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00009 -0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00007 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00006 0.00013 0.00010 -0.00006 -0.00007 -0.00024 -0.00044 -0.00060 -0.00038 -0.00054 -0.00056 -0.00072 0.00105 0.00106 0.00108 -0.00036 -0.00043 -0.00040 -0.00013 0.00004 -0.00031 -0.00034 -0.00038 0.00027 0.00024 0.00025 0.00033 0.00030 0.00031 0.00012 0.00009 0.00010 -0.00004 -0.00005 -0.00010 -0.00004 -0.00004 -0.00010 0.00007 0.00007 0.00001 0.00037 0.00035 0.00034 0.00040 0.00038 0.00036 0.00048 0.00045 0.00044 0.00002 -0.00002 -0.00004 0.00000 0.00010 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00008 0.00005 -0.00003 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00007 -0.00007 0.00000 0.00003 -0.00004 0.00001 -0.00007 0.00005 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00033 -0.00036 -0.00035 -0.00006 -0.00004 -0.00005 0.00042 0.00055 0.00042 0.00054 0.00042 0.00054 0.00069 0.00070 0.00072 0.00021 0.00034 0.00032 0.00012 -0.00001 -0.00017 -0.00020 -0.00014 0.00012 0.00012 0.00011 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00012 0.00014 0.00017 0.00000 0.00003 0.00006 0.00000 0.00002 0.00006 0.00007 0.00004 0.00007 0.00006 0.00004 0.00006 0.00008 0.00006 0.00009 0.00011 -0.00006 0.00013 -0.00005 0.00034 -0.00017 0.00000 -0.00009 -0.00001 -0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00017 -0.00006 -0.00004 -0.00010 -0.00036 0.00006 -0.00001 -0.00013 0.00002 -0.00013 0.00008 0.00008 0.00007 0.00005 0.00007 0.00001 -0.00001 -0.00009 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00009 -0.00006 -0.00002 -0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00027 -0.00023 -0.00025 -0.00012 -0.00010 -0.00029 -0.00002 -0.00005 0.00004 0.00000 -0.00014 -0.00018 0.00174 0.00177 0.00180 -0.00014 -0.00009 -0.00008 -0.00001 0.00004 -0.00049 -0.00054 -0.00052 0.00039 0.00036 0.00036 0.00040 0.00037 0.00037 0.00019 0.00016 0.00016 0.00008 0.00009 0.00007 -0.00003 -0.00002 -0.00004 0.00007 0.00009 0.00007 0.00044 0.00039 0.00041 0.00046 0.00042 0.00043 0.00056 0.00051 0.00052 3.29963 3.26749 2.99927 3.64811 2.82712 2.83401 2.58657 2.85757 2.35348 2.88328 2.09171 2.08999 2.88281 2.09097 2.08653 2.87629 2.08701 2.08715 2.08990 2.08441 2.08510 2.09056 2.08451 2.08469 2.08868 2.08401 2.08373 1.85366 2.02749 1.69121 1.95192 1.81896 2.08812 2.06247 2.12399 2.03676 1.85609 1.89775 1.90104 1.95032 1.95781 1.89916 1.84855 1.90405 1.88801 1.95622 1.95954 1.90497 1.90690 2.16325 2.21302 1.85676 1.87647 1.87623 1.97404 1.97422 1.90065 1.91607 1.93099 1.93429 1.89460 1.89303 1.89393 1.91595 1.92895 1.93608 1.89286 1.89726 1.89183 1.91131 1.93740 1.93649 1.89165 1.89252 1.89335 1.67517 -0.50749 -2.74003 0.68017 2.90854 -1.09474 1.59885 -1.54953 -2.78708 0.34773 -0.59058 2.54423 2.89462 -1.28590 0.78126 -2.86659 -0.75783 1.31243 3.12816 -0.00640 -3.11081 -0.99120 1.05268 3.12372 -1.06878 1.03291 1.05534 -3.13717 -1.03548 -1.08292 1.00776 3.10945 -3.11745 -1.03027 1.06860 1.09114 -3.10488 -1.00600 -1.06043 1.02674 3.12561 3.13861 -1.05658 1.05011 1.08252 -3.11267 -1.00597 -1.08868 0.99931 3.10600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.005002 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.082549e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 9 7 8 9 10 9 11 14 15 12 16 17 13 18 19 20 21 22 23 24 25 26 27 28 1.746 1.7291 1.5871 1.9305 1.4959 1.4998 1.3688 1.5122 1.2454 1.5258 1.1069 1.106 1.5255 1.1065 1.1041 1.5221 1.1044 1.1045 1.1059 1.103 1.1034 1.1063 1.1031 1.1032 1.1053 1.1028 1.1027 -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|-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 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 9 2 2 2 11 11 14 3 3 3 12 12 16 1 1 4 4 4 4 13 13 18 7 7 7 20 20 21 8 8 8 23 23 24 10 10 10 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 7 8 10 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.2064 116.1643 96.8897 111.84 104.2208 119.646 118.1918 121.6924 116.698 106.3537 108.7315 108.9292 111.7407 112.1697 108.8096 105.9115 109.09 108.1741 112.0835 112.2785 109.1481 109.2565 123.945 126.7972 106.3833 107.5142 107.4946 113.1075 113.1155 108.9006 109.7809 110.6396 110.8257 108.5539 108.4627 108.5138 109.7754 110.5196 110.9304 108.4529 108.7043 108.3949 109.5112 111.0056 110.9503 108.3844 108.4322 108.4811 -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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 10 10 9 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 2 2 3 3 3 9 9 9 9 9 9 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 8 8 8 4 6 4 6 4 6 11 14 15 12 16 17 1 6 13 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 95.996 -29.0638 -156.9781 38.9774 166.6527 -62.7075 91.6084 -88.7783 -159.6901 19.9232 -33.8296 145.7838 165.7498 -73.7782 44.6601 -164.2355 -43.4152 75.2008 179.2304 -0.369 -178.2086 -56.7603 60.3442 178.9538 -61.2573 59.1606 60.4435 -179.7676 -59.3497 -62.0576 57.7313 178.1492 -178.6208 -59.0358 61.2223 62.5194 -177.8956 -57.6375 -60.7624 58.8226 179.0807 179.8041 -60.5603 60.1438 61.9977 -178.3667 -57.6626 -62.4089 57.2267 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 195.04566099999994 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623557 0.000000 1.623434 2.529869 0.000000 2.691316 2.930330 3.721091 0.000000 1.505416 2.605772 2.593028 3.751627 0.000000 2.575796 3.871328 3.177391 2.306815 3.190292 0.000000 2.616226 1.416984 3.083669 4.344447 3.122005 5.123846 0.000000 2.635105 2.984429 1.416903 3.865177 3.904011 3.735282 3.561878 0.000000 1.783344 2.760888 2.751078 1.361884 2.752719 1.222975 4.099035 3.248944 0.000000 4.008495 4.356137 4.899026 1.430667 4.957427 2.718514 5.767913 4.904841 2.361946 0.000000 3.921859 2.386830 4.404668 4.988408 4.520101 6.253135 1.513835 4.542564 5.113372 6.327655 0.000000 3.931670 4.358292 2.386780 5.315082 4.961834 4.838679 4.636515 1.513897 4.600527 6.242175 5.593158 0.000000 5.075755 4.985663 6.008259 2.397785 6.073178 4.207535 6.317398 5.838518 3.657612 1.513755 6.534309 7.206211 0.000000 2.857685 2.062669 2.707434 4.867709 3.431421 5.342648 1.093986 3.067815 4.445487 6.272718 2.151638 3.862113 6.927268 0.000000 2.852709 2.055471 3.534243 4.815783 2.789479 5.372295 1.094421 4.327084 4.437569 6.233445 2.150066 5.341732 6.854960 1.778086 0.000000 2.887942 2.599464 2.064730 3.953848 4.212309 4.396563 2.995670 1.093653 3.644170 5.088614 3.698421 2.147605 5.780051 2.523608 3.937931 0.000000 2.880077 3.358942 2.057220 3.317062 4.255894 3.202031 4.253306 1.094173 2.831098 4.123103 5.143430 2.149423 5.081165 3.962766 5.026571 1.777562 0.000000 4.329429 4.888856 5.367944 2.072072 4.981496 2.693484 6.285050 5.606247 2.642256 1.095856 6.947329 6.921865 2.147813 6.843686 6.585458 5.891319 4.873967 0.000000 4.324607 4.827779 4.875262 2.071763 5.388202 2.693574 6.227904 4.687692 2.642115 1.095719 6.857210 5.865046 2.147649 6.566510 6.780799 5.005749 3.746872 1.788445 0.000000 4.760190 3.342594 5.088204 6.060548 5.176882 7.202244 2.161155 5.253237 6.102054 7.413385 1.093474 6.109821 7.621787 2.499172 2.499061 4.400484 5.977969 8.014045 7.930414 0.000000 4.198978 2.645483 5.014661 4.855749 4.692399 6.353731 2.158352 5.238225 5.170339 6.120061 1.094899 6.434055 6.170871 3.064592 2.500459 4.449477 5.687960 6.666763 6.794995 1.779899 0.000000 4.201639 2.649294 4.476663 4.904057 5.096188 6.327702 2.157791 4.268478 5.175425 6.156804 1.095011 5.284349 6.246712 2.503401 3.063262 3.278465 4.783173 6.916807 6.580803 1.779851 1.759194 0.000000 4.776220 5.002639 3.342587 5.767641 5.933507 5.515976 5.293267 2.161222 5.249156 6.574309 6.031441 1.093565 7.395140 4.529536 6.116518 2.493936 2.497495 7.359018 6.097190 6.539890 6.883564 5.537570 0.000000 4.202696 4.974951 2.645843 5.589853 5.070122 4.657284 5.364500 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49775 -18.84125 -18.80023 -18.79244 -18.78750 -18.72615 -10.05298 -9.97239 -9.96439 -9.95565 -9.90414 -9.89422 -9.89037 -6.47781 -4.69393 -4.69341 -4.69186 -1.06619 -1.02424 -0.98846 -0.97078 -0.90497 -0.73938 -0.71678 -0.70084 -0.64893 -0.59933 -0.58245 -0.55872 -0.53374 -0.51074 -0.49501 -0.47279 -0.45094 -0.43561 -0.43280 -0.41059 -0.39489 -0.38834 -0.38311 -0.37077 -0.35971 -0.35607 -0.34517 -0.34121 -0.33594 -0.32997 -0.32206 -0.31241 -0.29405 -0.28867 -0.27458 -0.26267 -0.25793 -0.23754 -0.23602 -0.09549 0.01467 0.02672 0.05298 0.07271 0.07612 0.09213 0.09639 0.10338 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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195.04566099999994 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746029 0.000000 1.729111 2.779151 0.000000 2.709856 3.393447 4.052048 0.000000 1.587075 2.830410 2.747804 3.262017 0.000000 2.821892 3.469200 3.150815 2.338095 4.118450 0.000000 2.784603 1.495865 3.683543 4.590407 3.228411 4.955132 0.000000 2.822054 3.184195 1.499783 4.778080 4.136829 3.221465 4.163889 0.000000 1.930521 2.753948 2.890813 1.368755 3.045776 1.245415 4.155494 3.447935 0.000000 4.156814 4.707579 5.312570 1.512210 4.738548 2.816468 5.950557 5.833412 2.453607 0.000000 4.055062 2.418872 4.974944 5.310533 4.623246 5.692771 1.525793 5.151790 5.006144 6.467503 0.000000 4.057084 4.492801 2.414742 6.190355 5.090186 4.593634 5.189852 1.525501 4.870318 7.247426 6.219034 0.000000 5.089560 5.583593 6.459496 2.429403 5.285842 4.292105 6.601414 7.152530 3.705815 1.522092 7.034653 8.565207 0.000000 3.118941 2.127505 3.505379 5.361433 3.540981 5.399017 1.106897 3.886850 4.722536 6.763374 2.191900 4.629747 7.517103 0.000000 2.890020 2.129372 4.044445 4.525231 2.767588 5.339547 1.105996 4.841331 4.346780 5.934854 2.196554 5.841102 6.372879 1.799413 0.000000 2.948944 2.658586 2.135216 4.907232 4.341063 3.529495 3.519237 1.106489 3.655804 5.986336 4.288632 2.195601 7.258289 3.244542 4.376887 0.000000 3.170699 3.631946 2.121673 4.500724 4.591361 2.534677 4.850488 1.104144 3.132881 5.318682 5.722858 2.196227 6.741424 4.761318 5.513562 1.801369 0.000000 4.474225 5.300255 5.348961 2.124066 5.064643 2.740314 6.625156 5.843338 2.691088 1.104394 7.278400 7.149399 2.203607 7.327966 6.635949 6.179186 5.205111 0.000000 4.495914 4.698154 5.573046 2.123866 5.340305 2.783454 5.984582 5.831787 2.716228 1.104470 6.284303 7.294259 2.203764 6.816331 6.136464 5.844958 5.243210 1.797157 0.000000 4.913618 3.393870 5.773314 6.278613 5.248865 6.762102 2.166388 5.997447 6.029244 7.464294 1.105925 6.917189 7.924266 2.533954 2.550202 5.129242 6.667926 8.295993 7.320954 0.000000 4.241254 2.675192 5.433021 4.903273 4.770108 5.595607 2.175128 5.681717 4.851387 5.916134 1.103027 6.903624 6.330046 3.106279 2.534485 4.879498 6.091445 6.828725 5.690881 1.793336 0.000000 4.387937 2.660504 5.034898 5.663145 5.249239 5.629889 2.177754 4.883024 5.170006 6.723212 1.103392 5.908085 7.458613 2.541563 3.111002 3.885924 5.404451 7.479217 6.392540 1.792605 1.790827 0.000000 4.936789 5.137665 3.392161 6.895871 6.096012 5.075312 5.845438 2.166329 5.540041 7.837198 6.682572 1.106281 9.223384 5.275553 6.618123 2.552020 2.542350 7.725742 7.751795 7.380998 7.381937 6.200651 0.000000 4.367935 5.159600 2.648045 6.350789 5.234802 4.744535 5.932116 2.173388 5.061921 7.347369 7.079888 1.103073 8.658201 5.419919 6.450104 3.107388 2.539824 7.098732 7.508448 7.795107 7.705486 6.859144 1.792524 0.000000 4.223559 4.540393 2.672739 6.652429 5.034654 5.343420 4.920960 2.178653 5.407152 7.848305 5.994218 1.103178 9.072576 4.170857 5.529178 2.537109 3.110944 7.843346 7.942492 6.543147 6.800530 5.749935 1.795439 1.789352 0.000000 6.106230 6.564849 7.392309 3.403714 6.366765 4.951508 7.623605 7.987484 4.573935 2.159210 7.969093 9.397409 1.105283 8.547737 7.438331 8.106767 7.470884 2.554914 2.557701 8.871831 7.215823 8.331393 9.994872 9.461173 9.975387 0.000000 5.139391 5.336472 6.667140 2.681518 5.292191 4.714348 6.185807 7.355562 3.988255 2.176314 6.445161 8.814575 1.102804 7.184104 5.916997 7.307207 7.054971 3.115900 2.546913 7.269117 5.634501 6.932140 9.470184 9.026871 9.232846 1.790724 0.000000 5.114814 5.866128 6.476797 2.677112 5.008196 4.686808 6.799155 7.360629 3.967325 2.175512 7.408790 8.691436 1.102665 7.663360 6.425024 7.571976 7.023647 2.548469 3.115330 8.241015 6.772634 7.936837 9.445309 8.686493 9.143289 1.791150 1.789688 0.000000 0.7499678 0.4308906 0.3333761 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= 163 164 164 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5752 LenP2D= 18021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.86D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -991.618120444995 -991.734468713338 -0.116348268343 -991.844809933399 -0.110341220061 -990.603686862962 1.241123070437 -992.061702944956 -1.458016081994 -991.970030840241 0.091672104714 -992.135235749589 -0.165204909348 -992.166187023549 -0.030951273960 -992.167879808099 -0.001692784550 -992.168040674871 -0.000160866772 -992.168050489559 -0.000009814688 -992.168085366770 -0.000034877212 -992.168082798784 0.000002567986 -992.168085738286 -0.000002939502 -992.168085760349 -0.000000022063 -992.168085793300 -0.000000032952 -992.168085795669 -0.000000002369 -992.168085795805 -0.000000000135 -992.168085795793 0.000000000012 -992.168085796 19 9.896938489393e+02 -4.401474609401e+03 1.387056017301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80732292e-01 4.73640293e-01 2.37744104e+00 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 15 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010305383 0.011985231 -0.001031736 -0.027059404 0.032345900 0.040062232 0.030347779 -0.039742679 -0.006678741 0.025676507 0.014836198 0.001008091 0.016954067 0.004767913 -0.083993230 -0.022603151 -0.034047429 -0.015563741 0.028935585 0.019020655 -0.001429681 0.003037761 -0.011386889 0.029835792 -0.013144500 0.009740537 0.020512143 -0.035892719 -0.003589424 0.007200675 -0.006074911 0.001779778 0.004259554 0.002870469 -0.003959700 -0.004964789 0.006890557 0.007203445 0.002371872 0.007736713 -0.007002707 0.001005481 0.003408985 0.000315138 -0.008169472 0.000084762 0.008437163 0.006005918 -0.009961715 -0.002110196 0.005689462 -0.001627836 -0.004389503 -0.006193919 0.000104610 -0.008160672 -0.000832999 0.006650348 0.002096941 -0.000816082 -0.002829938 0.004468897 -0.002966203 0.000108172 -0.001680967 0.006438246 -0.000642270 -0.000804220 0.006999784 -0.002404397 -0.004873981 -0.002011081 0.005690186 0.002259959 -0.000268872 -0.005868577 -0.002385654 0.000360647 0.001430270 -0.000327494 0.006208111 -0.001511969 0.005203764 -0.003037461 0.083993230 0.016091620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.213552738164 -992.213581271156 -0.000028532993 -992.213578775464 0.000002495693 -992.213581597054 -0.000002821590 -992.213581628025 -0.000000030972 -992.213581646566 -0.000000018541 -992.213581647830 -0.000000001264 -992.213581647917 -0.000000000087 -992.213581647902 0.000000000015 -992.213581647932 -0.000000000029 -992.213581648 10 9.881457214464e+02 -4.310568000805e+03 1.343146131350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.492716 -18.836931 -18.798158 -18.790843 -18.785747 -18.744671 -10.054866 -9.977803 -9.958109 -9.951425 -9.907959 -9.895555 -9.889761 -6.463878 -4.680714 -4.680042 -4.678870 -1.039625 -0.966002 -0.957530 -0.921801 -0.875903 -0.726845 -0.698169 -0.685752 -0.625831 -0.584918 -0.562475 -0.546051 -0.521758 -0.469656 -0.465505 -0.454099 -0.434657 -0.425332 -0.415749 -0.398834 -0.384189 -0.380001 -0.366303 -0.364337 -0.354847 -0.345970 -0.343041 -0.335923 -0.329176 -0.327111 -0.318335 -0.306027 -0.287748 -0.285574 -0.278896 -0.250196 -0.240886 -0.238964 -0.228633 -0.089364 -0.044969 0.012235 0.024513 0.033676 0.067879 0.075630 0.086064 0.093320 0.095648 0.098424 0.115037 0.127975 0.131676 0.149326 0.150541 0.160630 0.165070 0.167263 0.172507 0.174570 0.175616 0.182605 0.185252 0.190945 0.194384 0.201566 0.232135 0.240943 0.255893 0.259290 0.263203 0.271021 0.274724 0.276753 0.283567 0.287260 0.288795 0.293113 0.317719 0.329190 0.360889 0.366713 0.379094 0.398505 0.416435 0.440634 0.445278 0.462348 0.502757 0.514504 0.544071 0.558277 0.626903 0.638745 0.662692 0.678402 0.718180 0.743913 0.753839 0.758085 0.779730 0.801754 0.828805 0.834361 0.847726 0.851926 0.871562 0.918032 0.925042 0.932012 0.949638 0.963537 0.972253 1.019413 1.033546 1.049879 1.062755 1.067307 1.070729 1.071647 1.079523 1.082435 1.098189 1.112415 1.171963 1.208847 1.238669 1.257241 1.265633 1.485019 1.558310 1.622359 1.682666 1.718166 4.660730 4.699705 4.739910 6.253130 22.376183 22.467355 22.475225 22.495850 22.601797 22.612619 22.625701 41.441698 41.464168 41.477634 41.503269 41.536126 166.620673 106.132744 29.115445 29.116911 29.118221 29.117835 29.118920 15.955723 15.959781 15.960745 15.960194 15.956422 15.956719 15.956616 15.606447 14.673377 14.670216 14.674689 2.522262 2.799981 2.534549 2.661333 2.830988 1.573132 1.590844 1.560277 1.781475 1.745950 1.537559 1.620369 1.824764 1.669866 1.597945 1.276969 2.216320 1.192886 1.101778 1.509176 1.945185 1.569902 1.324893 1.397767 1.478540 1.205485 1.540306 1.280226 1.332725 1.624507 1.595682 1.878580 2.211953 2.225579 2.195746 2.210299 2.190087 2.285776 2.380198 2.347387 3.395694 2.427955 2.584813 2.504278 2.137368 1.436852 1.648091 1.441141 1.307890 1.155737 1.272286 1.356514 1.775346 1.150778 1.097055 1.275652 1.166065 1.184740 1.099047 1.117132 1.117483 1.092816 1.405439 1.257455 1.284184 1.735236 1.787032 1.078837 1.332569 1.447321 1.485810 1.392240 1.381937 1.431220 1.618851 1.450328 1.430063 1.265415 1.976174 1.667567 1.800403 2.331352 1.859203 2.829021 2.598990 2.509775 2.733700 2.564943 2.580578 2.636455 2.275981 2.254733 2.604007 2.489475 2.556180 2.512028 2.617167 2.604834 2.459148 2.587699 2.644658 2.721216 2.771437 2.778899 2.950142 2.970652 2.844299 2.993872 3.062387 2.971171 2.899204 2.980153 2.885718 2.756884 2.865406 2.490650 2.580665 2.634032 2.576571 2.568689 2.606961 2.627421 2.728034 2.724112 2.786487 3.095794 2.705315 2.746215 2.798658 4.923919 4.991213 5.071472 5.249489 5.266789 11.474859 11.455269 11.519442 25.468845 57.396973 57.404096 57.404247 57.405231 57.382734 57.381932 57.381287 105.851828 105.849143 105.847821 105.845795 105.844505 431.451706 9.881457214464D+02 PT3664S 2017-05-30T02:51:01.000+02:00 Mulliken charges: 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 P O O O O O C C C C C C C H H H H H H H H H H H H H H H 1.364384 -0.523756 -0.483296 -0.172469 -0.583080 -0.152859 -0.210881 -0.242527 -0.133193 -0.251931 -0.670990 -0.665782 -0.677422 0.213455 0.244490 0.223719 0.210259 0.240610 0.231206 0.213324 0.235524 0.220757 0.209536 0.239617 0.231715 0.220174 0.231420 0.237997 0.00000 -18.74467 -10.05487 -9.97780 -9.95811 -9.95143 -9.90796 -9.89555 -9.88976 -6.46388 -4.68071 -4.68004 -4.67887 -1.03963 -0.96600 -0.95753 -0.92180 -0.87590 -0.72685 -0.69817 -0.68575 -0.62583 -0.58492 -0.56247 -0.54605 -0.52176 -0.46966 -0.46550 -0.45410 -0.43466 -0.42533 -0.41575 -0.39883 -0.38419 -0.38000 -0.36630 -0.36434 -0.35485 -0.34597 -0.34304 -0.33592 -0.32918 -0.32711 -0.31833 -0.30603 -0.28775 -0.28557 -0.27890 -0.25020 -0.24089 -0.23896 -0.22863 -0.08936 -0.04497 0.01223 0.02451 0.03368 0.06788 0.07563 0.08606 0.09332 0.09565 0.09842 0.11504 0.12797 0.13168 0.14933 0.15054 0.16063 0.16507 0.16726 0.17251 0.17457 0.17562 0.18260 0.18525 0.19095 0.19438 0.20157 0.23214 0.24094 0.25589 0.25929 0.26320 0.27102 0.27472 0.27675 0.28357 0.28726 0.28879 0.29311 0.31772 0.32919 0.36089 0.36671 0.37909 0.39850 0.41643 0.44063 0.44528 0.46235 0.50276 0.51450 0.54407 0.55828 0.62690 0.63875 0.66269 0.67840 0.71818 0.74391 0.75384 0.75808 0.77973 0.80175 0.82881 0.83436 0.84773 0.85193 0.87156 0.91803 0.92504 0.93201 0.94964 0.96354 0.97225 1.01941 1.03355 1.04988 1.06276 1.06731 1.07073 1.07165 1.07952 1.08243 1.09819 1.11242 1.17196 1.20885 1.23867 1.25724 1.26563 1.48502 1.55831 1.62236 1.68267 1.71817 4.66073 4.69971 4.73991 6.25313 22.37618 22.46736 22.47523 22.49585 22.60180 22.61262 22.62570 41.44170 41.46417 41.47763 41.50327 41.53613 166.62067 1 2 3 4 5 6 7 8 9 10 11 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charges: 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 P O O O O O C C C C C C C H H H H H H H H H H H H H H H 1.288460 -0.536249 -0.504639 -0.208231 -0.593251 -0.191896 -0.213693 -0.227722 -0.030857 -0.244120 -0.653467 -0.656933 -0.664093 0.213920 0.242522 0.220225 0.247028 0.240002 0.239081 0.210284 0.231707 0.228114 0.206049 0.235822 0.227926 0.215184 0.236927 0.241901 0.00000 -4.42936114e-01 5.65043884e-01 1.40883336e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1258 1.4362 3.5809 4.0191 -62.9514 -80.7152 -95.3567 -1.3722 2.9687 0.4226 16.7230 -1.0407 -15.6823 -1.3722 2.9687 0.4226 -59.4913 2.1813 -53.4613 14.1061 17.1204 -9.5946 -4.4425 -3.2203 -17.6481 -12.6358 -2339.1259 -1504.4561 -565.8883 154.9477 -86.5757 185.2425 25.5684 -42.3948 39.9742 -655.9499 -525.3786 -350.0153 13.8696 2.0771 46.1284 0 -992.2135816 2.897E-9 1.681E-5 12.433148,-0.7737595,-11.6593885,-1.0202001,2.2071589,0.3142034 C01 [X(C7H15O5P1)] -0.4429361 0.5650439 1.4088334 @ 0.000037414 -0.000034518 0.000016083 -0.000051600 -0.000018828 0.000053155 -0.000022088 0.000013211 0.000029313 -0.000021062 0.000004911 -0.000009906 -0.000006445 0.000004969 -0.000027525 0.000004989 0.000012067 -0.000015182 0.000065459 0.000045589 -0.000033957 0.000002837 0.000028298 -0.000037040 -0.000004207 -0.000022156 0.000016323 0.000015015 0.000009338 -0.000000972 -0.000003944 -0.000012417 0.000001192 0.000004473 -0.000002766 0.000001927 0.000004979 -0.000011913 0.000004399 -0.000007419 0.000001696 -0.000000818 -0.000007085 0.000000298 0.000009219 -0.000002570 -0.000001999 0.000001269 0.000002536 -0.000007008 -0.000005441 -0.000001657 -0.000001694 -0.000005140 -0.000006619 -0.000005571 0.000002032 -0.000002846 0.000003055 0.000004774 -0.000001310 -0.000001896 0.000002707 -0.000000549 0.000000768 0.000000811 0.000000740 0.000001048 -0.000004264 0.000003678 -0.000000319 -0.000005994 -0.000000410 0.000000264 -0.000001747 0.000000375 -0.000002232 0.000003180 -0.000000477 -0.000001236 0.000001134 -0.000002204 -0.000000960 0.000000468 195.04566099999994 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065081 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H15O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.04566099999994 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30594.inp" -scrdir="/scratch/" chk=000065081-Freq.chk nprocshared=8 mem=31GB #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 000065081 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 31 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000156 0.000043 0.091301 0.032575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.040035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.0625673115 168 384 168 56 56 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.04566099999994 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746028 0.000000 1.729112 2.779151 0.000000 2.709856 3.393447 4.052049 0.000000 1.587075 2.830410 2.747804 3.262017 0.000000 2.821892 3.469199 3.150815 2.338095 4.118450 0.000000 2.784602 1.495866 3.683543 4.590407 3.228411 4.955132 0.000000 2.822055 3.184196 1.499783 4.778080 4.136829 3.221465 4.163890 0.000000 1.930521 2.753948 2.890814 1.368755 3.045776 1.245415 4.155494 3.447936 0.000000 4.156814 4.707578 5.312570 1.512210 4.738548 2.816467 5.950557 5.833412 2.453606 0.000000 4.055061 2.418872 4.974943 5.310533 4.623245 5.692770 1.525793 5.151789 5.006144 6.467502 0.000000 4.057084 4.492801 2.414741 6.190355 5.090185 4.593634 5.189852 1.525500 4.870318 7.247426 6.219033 0.000000 5.089561 5.583593 6.459497 2.429403 5.285842 4.292105 6.601414 7.152531 3.705815 1.522093 7.034653 8.565207 0.000000 3.118940 2.127506 3.505379 5.361434 3.540981 5.399017 1.106897 3.886851 4.722536 6.763374 2.191900 4.629747 7.517104 0.000000 2.890020 2.129373 4.044445 4.525232 2.767589 5.339547 1.105995 4.841332 4.346781 5.934854 2.196552 5.841102 6.372880 1.799413 0.000000 2.948945 2.658586 2.135217 4.907233 4.341063 3.529496 3.519237 1.106489 3.655805 5.986336 4.288632 2.195601 7.258289 3.244542 4.376888 0.000000 3.170699 3.631946 2.121673 4.500723 4.591361 2.534677 4.850488 1.104145 3.132881 5.318682 5.722857 2.196227 6.741424 4.761319 5.513563 1.801369 0.000000 4.474226 5.300255 5.348962 2.124066 5.064644 2.740315 6.625156 5.843339 2.691088 1.104394 7.278399 7.149399 2.203607 7.327967 6.635950 6.179187 5.205111 0.000000 4.495914 4.698154 5.573047 2.123866 5.340306 2.783454 5.984582 5.831787 2.716228 1.104470 6.284303 7.294259 2.203764 6.816332 6.136464 5.844958 5.243209 1.797157 0.000000 4.913618 3.393871 5.773315 6.278613 5.248865 6.762102 2.166389 5.997448 6.029244 7.464294 1.105926 6.917189 7.924267 2.533954 2.550202 5.129243 6.667927 8.295994 7.320954 0.000000 4.241253 2.675193 5.433022 4.903273 4.770109 5.595606 2.175128 5.681718 4.851387 5.916133 1.103028 6.903624 6.330046 3.106279 2.534485 4.879499 6.091445 6.828725 5.690881 1.793336 0.000000 4.387935 2.660503 5.034897 5.663145 5.249238 5.629888 2.177753 4.883024 5.170006 6.723211 1.103392 5.908085 7.458612 2.541562 3.111001 3.885924 5.404450 7.479217 6.392539 1.792605 1.790828 0.000000 4.936789 5.137664 3.392160 6.895871 6.096011 5.075312 5.845438 2.166328 5.540041 7.837197 6.682571 1.106281 9.223384 5.275553 6.618123 2.552019 2.542350 7.725742 7.751795 7.380998 7.381938 6.200651 0.000000 4.367935 5.159599 2.648045 6.350789 5.234802 4.744534 5.932115 2.173387 5.061921 7.347369 7.079888 1.103073 8.658202 5.419918 6.450104 3.107388 2.539824 7.098732 7.508448 7.795107 7.705486 6.859143 1.792524 0.000000 4.223559 4.540392 2.672738 6.652430 5.034653 5.343421 4.920960 2.178653 5.407153 7.848304 5.994218 1.103178 9.072576 4.170856 5.529178 2.537109 3.110945 7.843347 7.942492 6.543147 6.800530 5.749934 1.795440 1.789353 0.000000 6.106230 6.564849 7.392310 3.403713 6.366765 4.951508 7.623605 7.987484 4.573934 2.159210 7.969092 9.397408 1.105283 8.547737 7.438331 8.106767 7.470883 2.554914 2.557701 8.871831 7.215823 8.331393 9.994872 9.461173 9.975387 0.000000 5.139392 5.336472 6.667141 2.681519 5.292192 4.714349 6.185807 7.355563 3.988255 2.176314 6.445161 8.814576 1.102804 7.184105 5.916997 7.307209 7.054972 3.115900 2.546913 7.269118 5.634501 6.932140 9.470184 9.026872 9.232846 1.790724 0.000000 5.114814 5.866128 6.476798 2.677112 5.008197 4.686808 6.799155 7.360629 3.967325 2.175512 7.408790 8.691435 1.102665 7.663360 6.425025 7.571976 7.023646 2.548468 3.115329 8.241016 6.772634 7.936836 9.445308 8.686492 9.143288 1.791150 1.789688 0.000000 C7H15O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.04566099999994 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:7.3,8.1,9.1,13.4/rA:28P4OOOO1O1CCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s2;s3;s1s4s6;s4;s7;s8;s10;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7499678 0.4308906 0.3333761 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= 6328 NPrTT= 31193 LenC2= 5752 LenP2D= 18021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.86D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -991.659736671744 -991.743320027160 -0.083583355415 -991.757891474334 -0.014571447174 -990.532086547196 1.225804927138 -992.129844884683 -1.597758337487 -991.908843350734 0.221001533949 -992.147188947882 -0.238345597148 -992.208947296279 -0.061758348397 -992.212935752690 -0.003988456411 -992.213537962254 -0.000602209564 -992.213591291234 -0.000053328979 -992.213602999488 -0.000011708254 -992.213566146531 0.000036852957 -992.213563619296 0.000002527235 -992.213566512823 -0.000002893526 -992.213566522406 -0.000000009583 -992.213566543513 -0.000000021107 -992.213566547802 -0.000000004289 -992.213566548096 -0.000000000294 -992.213566548122 -0.000000000025 -992.213566548119 0.000000000003 -992.213566548 21 9.881457952289e+02 -4.310568140705e+03 1.343146211616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.21D-15 1.15D-09 XBig12= 1.49D+02 5.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.21D-15 1.15D-09 XBig12= 7.38D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 7.21D-15 1.15D-09 XBig12= 2.60D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 7.21D-15 1.15D-09 XBig12= 9.18D-05 1.41D-03. 49 vectors produced by pass 4 Test12= 7.21D-15 1.15D-09 XBig12= 9.47D-09 1.41D-05. 6 vectors produced by pass 5 Test12= 7.21D-15 1.15D-09 XBig12= 5.21D-13 8.13D-08. 1 vectors produced by pass 6 Test12= 7.21D-15 1.15D-09 XBig12= 1.18D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.962 3.968 121.584 2.374 6.877 102.638 198.303 13.745 198.819 9.934 32.796 212.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.500S 2017-05-30T02:53:59.000+02:00 -76.49272 -18.83693 -18.79815 -18.79083 -18.78574 -18.74468 -10.05486 -9.97780 -9.95811 -9.95142 -9.90796 -9.89556 -9.88976 -6.46388 -4.68072 -4.68004 -4.67887 -1.03962 -0.96600 -0.95753 -0.92180 -0.87590 -0.72684 -0.69817 -0.68575 -0.62583 -0.58492 -0.56247 -0.54605 -0.52176 -0.46965 -0.46550 -0.45410 -0.43465 -0.42533 -0.41575 -0.39883 -0.38419 -0.38000 -0.36630 -0.36434 -0.35485 -0.34597 -0.34304 -0.33592 -0.32918 -0.32711 -0.31833 -0.30603 -0.28775 -0.28557 -0.27890 -0.25020 -0.24088 -0.23897 -0.22863 -0.08936 -0.04497 0.01222 0.02452 0.03368 0.06789 0.07563 0.08606 0.09333 0.09564 0.09843 0.11505 0.12797 0.13168 0.14933 0.15054 0.16063 0.16507 0.16726 0.17251 0.17457 0.17562 0.18260 0.18525 0.19095 0.19439 0.20158 0.23215 0.24098 0.25591 0.25929 0.26321 0.27101 0.27472 0.27675 0.28357 0.28726 0.28879 0.29312 0.31772 0.32916 0.36087 0.36673 0.37911 0.39851 0.41645 0.44064 0.44530 0.46233 0.50278 0.51449 0.54407 0.55829 0.62691 0.63875 0.66269 0.67841 0.71817 0.74392 0.75385 0.75809 0.77973 0.80176 0.82883 0.83438 0.84773 0.85193 0.87156 0.91802 0.92504 0.93202 0.94964 0.96355 0.97225 1.01941 1.03355 1.04988 1.06276 1.06731 1.07073 1.07165 1.07952 1.08244 1.09819 1.11242 1.17197 1.20883 1.23868 1.25724 1.26563 1.48501 1.55830 1.62237 1.68268 1.71817 4.66071 4.69970 4.73989 6.25313 22.37618 22.46736 22.47522 22.49585 22.60180 22.61261 22.62570 41.44171 41.46417 41.47764 41.50327 41.53613 166.62067 1-A. Mulliken charges: 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 P O O O O O C C C C C C C H H H H H H H H H H H H H H H 1.288421 -0.536211 -0.504738 -0.208226 -0.593188 -0.191938 -0.213730 -0.227495 -0.030801 -0.244202 -0.653464 -0.656966 -0.664062 0.213899 0.242519 0.220164 0.246987 0.240015 0.239102 0.210285 0.231715 0.228107 0.206052 0.235828 0.227927 0.215180 0.236926 0.241896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O C C C C C C C 1.288421 -0.536211 -0.504738 -0.208226 -0.593188 -0.191938 0.242687 0.239656 -0.030801 0.234915 0.016644 0.012840 0.029940 0.00000 5.09785491e-01 3.47153061e-01 -1.45594987e+00 1.42962084e+02 3.96776655e+00 1.21584163e+02 2.37440365e+00 6.87669144e+00 1.02638110e+02 -8.2314 -5.5744 0.0004 0.0012 0.0016 2.4526 11.9387 14.0183 35.8378 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 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|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 3.4896 11.6501 35.7415 44.4998 47.7144 71.4118 75.6634 102.4122 127.6778 135.1090 183.0837 192.5857 231.6383 237.9953 245.1449 248.9398 279.4227 289.0499 297.9488 361.5347 373.8860 431.7309 493.7512 591.4178 624.7797 683.6178 778.1649 793.9235 798.4215 806.0047 808.5208 872.1096 873.9438 1006.4970 1012.7370 1021.4419 1047.3064 1101.3744 1104.2884 1109.6733 1117.8490 1127.9037 1133.4687 1134.1788 1247.1713 1251.4319 1254.2612 1347.5456 1354.1816 1356.4477 1393.7510 1394.1507 1403.3422 1456.7484 1457.8107 1461.3217 1469.5859 1477.7440 1479.8969 1483.4624 1490.6025 1494.8859 1627.2631 2989.8383 2992.3816 2994.9598 3000.5941 3002.5359 3018.2030 3054.2665 3069.8893 3081.5369 3089.6464 3090.6313 3096.8187 3108.6473 3110.8310 3116.8662 3.4399 2.6587 2.3065 2.9167 3.0299 3.0322 2.6599 4.1116 3.0926 4.5347 5.0746 3.4187 1.5880 1.6592 1.4993 1.7330 2.9618 6.7130 4.9629 3.6276 4.7697 6.3611 11.8170 8.3949 6.6907 6.8244 5.8239 5.3736 1.1131 1.0901 1.0944 3.8631 4.3372 2.1097 2.5427 2.6087 13.4333 2.5379 2.3953 3.4551 2.8766 1.4347 1.4281 1.4406 1.1514 1.1473 1.1425 1.3399 1.2562 1.2439 1.2437 1.2469 1.2480 1.0400 1.0405 1.0389 1.0762 1.0503 1.0478 1.0595 1.0819 1.0862 11.4875 1.0520 1.0364 1.0412 1.0362 1.0580 1.0579 1.1075 1.1063 1.1073 1.0976 1.0981 1.0982 1.1022 1.1027 1.1033 0.0000 0.0002 0.0017 0.0034 0.0041 0.0091 0.0090 0.0254 0.0297 0.0488 0.1002 0.0747 0.0502 0.0554 0.0531 0.0633 0.1362 0.3305 0.2596 0.2794 0.3928 0.6986 1.6974 1.7300 1.5388 1.8791 2.0778 1.9956 0.4181 0.4172 0.4215 1.7311 1.9518 1.2592 1.5365 1.6036 8.6812 1.8138 1.7210 2.5067 2.1179 1.0754 1.0810 1.0918 1.0552 1.0587 1.0589 1.4336 1.3572 1.3485 1.4234 1.4279 1.4481 1.3003 1.3028 1.3071 1.3695 1.3513 1.3521 1.3737 1.4163 1.4301 17.9222 5.5409 5.4677 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