Gaussian 09 GINC-KIMIK2024 CBGUSER 000145750 EM64L-G09RevD.01 21-Jul-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 183.10116099999993 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29713.inp" -scrdir="/scratch/" chk=000145750.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 000145750 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 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 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 (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 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 26 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1.9439 1.6232 1.6241 1.6235 1.4174 1.417 0.981 1.521 1.5211 1.0955 1.521 1.5211 1.0948 1.0969 1.0931 1.0942 1.0942 1.0954 1.0956 1.0954 1.0937 1.0951 1.0942 1.0953 1.0956 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 1 1 1 3 3 4 2 2 2 3 3 3 8 8 9 4 4 4 10 10 11 6 6 6 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 7 26 8 9 12 9 12 12 10 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 116.5438 113.9851 114.9992 103.6833 102.9941 102.9373 119.8598 120.6822 118.7833 109.22 109.2242 108.9822 111.8789 109.5172 107.969 109.2138 109.2175 109.3481 111.8807 109.5468 107.5936 110.0007 111.8865 112.2845 104.809 107.2281 110.2633 111.5012 110.3346 110.8393 108.606 108.7528 106.6552 110.7453 111.5681 111.5102 106.4552 108.2425 108.1166 111.4567 110.3692 110.8547 108.6189 108.7159 106.6757 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 D51 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 3 3 3 9 9 9 12 12 12 3 3 3 8 8 8 12 12 12 4 4 4 11 11 11 13 13 13 4 4 4 10 10 10 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 26 26 26 8 9 12 10 11 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 66.8805 -167.013 -59.9956 54.7698 -72.9446 179.9953 174.0419 -58.1053 49.4787 59.9952 -177.3539 -59.6139 60.0004 -177.3548 -59.8604 162.9134 -81.0241 43.5864 41.8647 157.9273 -77.4622 -77.8085 38.254 162.8645 178.2467 57.4692 -60.4433 -60.7071 178.5154 60.6029 59.8715 -60.906 -178.8185 168.5823 -73.0301 47.9795 47.5452 165.9328 -73.0576 -71.6794 46.7082 167.7178 178.6723 57.8846 -60.0846 -60.2928 178.9196 60.9504 60.0778 -60.7098 -178.6791 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5129 LenP2D= 16289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00177 0.00271 0.00282 0.00392 0.00478 0.00495 0.00590 0.00941 0.03565 0.04193 0.04599 0.05195 0.05407 0.05596 0.05632 0.05661 0.05701 0.05718 0.05756 0.05788 0.08020 0.08199 0.10780 0.11193 0.12671 0.13822 0.13909 0.14179 0.14783 0.15738 0.15937 0.15980 0.15985 0.16007 0.16096 0.16135 0.16284 0.16382 0.16553 0.17056 0.17938 0.19012 0.19444 0.19843 0.20846 0.23214 0.28573 0.29891 0.30385 0.31026 0.31225 0.32293 0.33663 0.34067 0.34170 0.34185 0.34194 0.34254 0.34299 0.34327 0.34353 0.34470 0.34528 0.34558 0.35305 0.35472 0.41811 0.43987 0.45322 0.47221 0.51426 RFO step: Lambda=-5.62884913D-08. 1 2 0.00095550 0.00000056 0.00000034 0.00000008 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 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 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 D51 3.88788 3.27716 3.25931 3.25763 2.85180 2.85169 1.87953 2.89960 2.89215 2.09592 2.89836 2.89260 2.09693 2.08921 2.08656 2.08647 2.08863 2.08473 2.08612 2.08993 2.08455 2.08640 2.08899 2.08386 2.08648 2.02311 2.10763 2.00184 1.74550 1.85637 1.68036 2.07965 2.10005 1.95747 1.91692 1.82125 1.86807 1.98990 1.92671 1.93443 1.90080 1.83545 1.87314 1.99126 1.93287 1.92410 1.91719 1.94315 1.92809 1.88695 1.89579 1.89150 1.91559 1.93467 1.92851 1.89468 1.89390 1.89564 1.91827 1.93549 1.92560 1.89892 1.89301 1.89171 1.91797 1.93381 1.92594 1.89707 1.89124 1.89697 0.62595 2.92176 -1.62229 0.79989 -1.44155 2.95859 2.57855 -1.44405 0.34297 1.29828 -2.84511 -0.79368 1.63933 -2.50279 -0.45396 3.12113 -1.07246 1.03009 1.08458 -3.10901 -1.00646 -1.10620 0.98340 3.08595 3.11857 1.02577 -1.07667 -1.07331 3.11708 1.01463 1.11338 -0.97941 -3.08186 -3.11472 -1.01437 1.08175 1.12414 -3.05870 -0.96257 -1.05882 1.04152 3.13765 -3.12777 1.05864 -1.04322 -1.04610 3.14031 1.03846 1.14151 -0.95526 -3.05712 0.00000 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00006 -0.00007 0.00001 0.00009 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00002 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00004 0.00001 0.00001 -0.00009 0.00006 0.00001 0.00007 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00008 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00062 0.00058 0.00062 0.00017 0.00018 0.00018 0.00037 0.00041 0.00035 -0.00029 -0.00026 -0.00029 0.00032 0.00039 0.00038 0.00036 0.00037 0.00037 0.00039 0.00040 0.00040 0.00034 0.00034 0.00035 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00021 0.00020 0.00018 0.00015 0.00013 0.00012 0.00016 0.00014 0.00013 -0.00010 -0.00006 -0.00009 -0.00013 -0.00009 -0.00012 -0.00012 -0.00009 -0.00012 0.00013 0.00017 0.00005 0.00005 0.00011 0.00001 0.00000 -0.00002 -0.00004 0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00011 0.00006 0.00024 -0.00001 -0.00003 -0.00007 -0.00007 -0.00022 0.00019 0.00019 -0.00007 0.00000 -0.00018 0.00011 0.00009 0.00002 -0.00020 -0.00029 0.00011 0.00015 0.00017 -0.00034 0.00003 0.00034 0.00011 0.00007 -0.00019 0.00002 0.00004 -0.00013 0.00017 0.00005 -0.00016 0.00007 0.00009 -0.00024 0.00002 -0.00002 0.00007 0.00032 -0.00050 -0.00025 0.00041 0.00006 -0.00001 0.00007 0.00008 -0.00030 0.00021 -0.00008 0.00004 -0.00081 -0.00099 -0.00094 0.00049 0.00056 0.00061 -0.00164 -0.00165 -0.00146 -0.00067 -0.00065 -0.00069 -0.00034 -0.00038 -0.00043 -0.00036 -0.00010 -0.00035 -0.00018 0.00008 -0.00017 -0.00061 -0.00035 -0.00061 0.00110 0.00097 0.00097 0.00105 0.00091 0.00092 0.00147 0.00134 0.00134 0.00020 0.00059 0.00009 0.00033 0.00072 0.00022 0.00045 0.00084 0.00033 0.00116 0.00081 0.00091 0.00082 0.00047 0.00057 0.00084 0.00049 0.00059 0.00004 0.00022 -0.00002 0.00006 0.00019 0.00008 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00010 0.00004 0.00022 0.00000 -0.00004 -0.00005 -0.00003 -0.00022 0.00016 0.00012 -0.00007 0.00005 -0.00018 0.00011 0.00009 0.00002 -0.00025 -0.00032 0.00015 0.00016 0.00017 -0.00043 0.00009 0.00035 0.00018 0.00006 -0.00023 -0.00001 0.00007 -0.00011 0.00018 0.00005 -0.00018 0.00007 0.00011 -0.00025 0.00002 -0.00003 0.00008 0.00034 -0.00059 -0.00020 0.00042 0.00005 0.00000 0.00005 0.00007 -0.00027 0.00019 -0.00009 0.00005 -0.00019 -0.00040 -0.00032 0.00065 0.00074 0.00079 -0.00126 -0.00124 -0.00111 -0.00096 -0.00092 -0.00098 -0.00002 0.00001 -0.00005 0.00000 0.00027 0.00001 0.00021 0.00047 0.00022 -0.00027 -0.00001 -0.00026 0.00107 0.00093 0.00092 0.00102 0.00087 0.00086 0.00150 0.00135 0.00134 0.00042 0.00079 0.00027 0.00048 0.00086 0.00034 0.00061 0.00098 0.00047 0.00106 0.00075 0.00082 0.00069 0.00038 0.00045 0.00072 0.00040 0.00048 3.88792 3.27738 3.25928 3.25769 2.85200 2.85177 1.87952 2.89960 2.89212 2.09594 2.89833 2.89259 2.09696 2.08920 2.08653 2.08649 2.08864 2.08472 2.08614 2.08983 2.08459 2.08662 2.08899 2.08382 2.08643 2.02308 2.10741 2.00200 1.74562 1.85630 1.68042 2.07947 2.10016 1.95756 1.91694 1.82100 1.86775 1.99005 1.92688 1.93461 1.90036 1.83554 1.87348 1.99144 1.93292 1.92386 1.91718 1.94322 1.92798 1.88713 1.89584 1.89133 1.91566 1.93478 1.92826 1.89470 1.89386 1.89572 1.91861 1.93491 1.92539 1.89934 1.89305 1.89170 1.91802 1.93388 1.92567 1.89726 1.89115 1.89702 0.62576 2.92136 -1.62261 0.80054 -1.44081 2.95937 2.57729 -1.44529 0.34185 1.29732 -2.84603 -0.79466 1.63931 -2.50278 -0.45401 3.12113 -1.07220 1.03010 1.08479 -3.10854 -1.00624 -1.10647 0.98339 3.08569 3.11964 1.02670 -1.07575 -1.07229 3.11795 1.01550 1.11488 -0.97806 -3.08051 -3.11430 -1.01359 1.08202 1.12463 -3.05784 -0.96223 -1.05821 1.04250 3.13811 -3.12671 1.05939 -1.04240 -1.04541 3.14069 1.03891 1.14223 -0.95486 -3.05664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.003088 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362525e-07 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 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 26 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 2.0574 1.7342 1.7248 1.7239 1.5091 1.5091 0.9946 1.5344 1.5305 1.1091 1.5337 1.5307 1.1096 1.1056 1.1042 1.1041 1.1053 1.1032 1.1039 1.1059 1.1031 1.1041 1.1054 1.1027 1.1041 -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 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 1 1 1 3 3 4 2 2 2 3 3 3 8 8 9 4 4 4 10 10 11 6 6 6 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 7 26 8 9 12 9 12 12 10 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.9157 120.7582 114.6967 100.0097 106.3622 96.2778 119.1553 120.324 112.1548 109.8313 104.3501 107.0323 114.0126 110.3926 110.8348 108.9075 105.1636 107.3228 114.091 110.7451 110.2427 109.8469 111.3342 110.4713 108.1141 108.6206 108.3751 109.7552 110.8482 110.4955 108.5572 108.5122 108.6123 109.9087 110.8955 110.3285 108.8 108.4612 108.3868 109.8914 110.7994 110.3483 108.6943 108.3601 108.6883 -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 D50 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 3 3 3 9 9 9 12 12 12 3 3 3 8 8 8 12 12 12 4 4 4 11 11 11 13 13 13 4 4 4 10 10 10 13 13 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 26 26 26 8 9 12 10 11 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 35.8642 167.4046 -92.9502 45.8305 -82.5947 169.5144 147.74 -82.7381 19.6506 74.3859 -163.0131 -45.4747 93.9265 -143.3995 -26.0098 178.8276 -61.4475 59.0198 62.1419 -178.1332 -57.6659 -63.3804 56.3445 176.8118 178.6807 58.7723 -61.6888 -61.4962 178.5955 58.1343 63.7921 -56.1163 -176.5775 -178.4602 -58.1194 61.9798 64.4087 -175.2505 -55.1513 -60.6661 59.6747 179.7739 -179.2083 60.6556 -59.7718 -59.9372 179.9266 59.4992 65.4037 -54.7325 -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|-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 0 183.10116099999993 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.943910 0.000000 3.038704 1.623203 0.000000 2.997228 1.624136 2.553403 0.000000 3.013617 1.623483 2.540780 2.540507 0.000000 3.616765 2.633377 1.417375 3.891305 3.053832 0.000000 3.462031 2.644708 3.210046 1.417017 3.897812 4.605133 0.000000 4.224805 3.074851 2.396198 4.350657 2.629217 1.520998 5.397967 0.000000 4.942542 3.939177 2.396341 4.904937 4.429835 1.521095 5.375294 2.520209 0.000000 3.993110 3.090313 2.844935 2.395818 4.472967 4.136070 1.520997 5.217612 4.507148 0.000000 4.830752 3.945308 4.527483 2.395983 4.887979 5.944633 1.521129 6.598295 6.622613 2.520264 0.000000 3.205297 2.871503 2.054047 4.315868 3.461382 1.095469 4.924345 2.151003 2.131175 4.511041 6.374736 0.000000 3.029627 2.893651 3.693652 2.057754 4.266890 4.985154 1.094763 5.846629 5.860778 2.150853 2.125805 5.071769 0.000000 5.133382 4.145577 3.327666 5.434464 3.666944 2.158187 6.438148 1.096859 2.637069 6.133581 7.646048 2.606966 6.881135 0.000000 3.794061 2.960280 2.851831 4.383652 2.242707 2.178982 5.532729 1.093139 3.449876 5.609574 6.752069 2.390547 5.835904 1.735220 0.000000 4.724621 3.201596 2.573984 4.140408 2.493821 2.184698 5.272163 1.094197 2.942928 5.154462 6.283629 3.063984 5.888613 1.763887 1.794639 0.000000 5.609466 4.787202 3.355234 5.897326 5.106078 2.175070 6.422819 2.795926 1.094160 5.574951 7.698939 2.482990 6.851139 2.471338 3.672088 3.372952 0.000000 4.980705 4.185855 2.641457 5.005258 5.017716 2.161424 5.184438 3.469812 1.095433 4.101228 6.446114 2.473121 5.595187 3.680408 4.294995 3.900992 1.778200 0.000000 5.569313 4.239121 2.672146 4.933321 4.568890 2.167904 5.431908 2.785777 1.095607 4.534285 6.499708 3.053675 6.094841 2.916634 3.842028 2.792619 1.779977 1.757353 0.000000 4.830424 4.147624 3.884704 3.342018 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0.27416 0.51364 0.24036 0.51016 0.26056 0.51199 0.27408 0.51278 0.25039 0.51208 0.26781 0.46988 0.12821 0.9155 3.2745 -2.4367 4.1830 -72.4695 -90.8698 -83.1687 -0.8563 -1.7723 5.0454 9.6998 -8.7005 -0.9994 -0.8563 -1.7723 5.0454 0.5000 63.4483 -61.8179 -1.5456 24.0564 -8.3023 4.8633 15.9566 -18.8355 1.3146 -1906.7522 -928.2418 -506.4282 -0.0011 10.2327 4.7899 73.7557 0.2785 87.2314 -479.0230 -430.3656 -234.2180 28.1839 3.5568 -4.9223 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 0 183.10116099999993 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057377 0.000000 3.218529 1.734197 0.000000 3.291966 1.724750 2.649902 0.000000 3.188759 1.723863 2.768300 2.568406 0.000000 3.543399 2.799077 1.509109 4.081589 3.664605 0.000000 3.759850 2.807166 3.437046 1.509051 4.022296 4.760775 0.000000 4.136786 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5.775867 2.169650 6.373804 2.836906 1.105253 5.889060 7.888965 2.547027 6.236652 2.663829 3.848435 3.185939 0.000000 4.910003 4.171646 2.629489 4.820526 5.380188 2.181997 4.925847 3.522246 1.103191 4.239672 6.433094 2.513342 4.842523 3.849864 4.357839 3.823344 1.792960 0.000000 5.569124 4.372244 2.649815 5.079562 5.039463 2.178090 5.613659 2.821725 1.103929 4.977418 7.038315 3.102673 5.788726 3.200729 3.825973 2.620134 1.793052 1.792504 0.000000 5.380893 4.522691 4.398344 3.441538 5.876686 5.508028 2.175015 6.844252 5.520872 1.105944 2.864549 5.576581 2.531101 7.677002 7.086044 7.030938 6.480604 4.738212 5.717318 0.000000 4.481555 3.314504 2.721079 2.717347 4.681729 3.798032 2.185416 5.121834 3.793700 1.103095 3.521016 4.036837 2.538191 5.949631 5.471780 5.274555 4.809339 3.139019 3.963144 1.796171 0.000000 5.534452 4.063507 3.841943 2.740719 5.005747 5.184810 2.178971 6.274582 5.252578 1.104075 2.798842 5.575405 3.104045 7.228544 6.510904 6.204212 6.327266 4.736115 5.139994 1.793157 1.790007 0.000000 5.451213 4.849808 5.604490 3.395120 5.844108 6.915083 2.171746 7.997941 7.424596 2.828104 1.105444 6.869589 2.551684 8.950044 7.875191 8.224243 8.425071 6.855627 7.650237 2.676292 3.850434 3.137486 0.000000 4.529289 3.983228 5.200225 2.661015 4.643784 6.525529 2.181243 7.345963 7.368427 3.521905 1.102730 6.466865 2.495161 8.336617 6.997230 7.595360 8.359627 7.035011 7.611159 3.858239 4.350328 3.813466 1.794282 0.000000 5.524938 4.351825 5.101551 2.647272 4.900455 6.570528 2.176575 7.421587 7.143073 2.831223 1.104117 6.776036 3.096264 8.468724 7.267386 7.440807 8.217587 6.777865 7.150937 3.245263 3.815163 2.608725 1.791645 1.793136 0.000000 4.000939 2.292182 3.150372 2.458863 0.994604 4.259157 3.965045 4.176745 5.378358 4.716395 4.546749 4.744608 4.450341 5.247791 3.685484 4.033192 6.278540 5.749532 5.284018 5.778525 4.689727 4.663082 5.633495 4.459831 4.431463 0.000000 1.0250671 0.5377695 0.4498929 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5070 LenP2D= 15867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.93D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.41274386705 -1201.52343867772 -0.110694810670 -1201.82981042624 -0.306371748517 -1201.82810710518 0.001703321057 -1201.83951271174 -0.011405606556 -1201.84024905052 -0.000736338779 -1201.84030619636 -0.000057145842 -1201.84031185095 -0.000005654595 -1201.84053262822 -0.000220777266 -1201.84053331753 -0.000000689312 -1201.84053318737 0.000000130162 -1201.84053342921 -0.000000241837 -1201.84053343639 -0.000000007185 -1201.84053343675 -0.000000000362 -1201.84053343680 -0.000000000048 -1201.84053343682 -0.000000000014 -1201.84053343679 0.000000000027 -1201.84053344 17 1.198839925183e+03 -4.748316453463e+03 1.393057401128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60193202e-01 1.28827670e+00 -9.58667854e-01 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 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002048944 -0.023595191 0.048231991 -0.009363799 -0.021183596 0.024689873 -0.007032690 0.053623503 -0.012096215 -0.017296168 -0.008474412 -0.048315420 0.003605359 -0.040125013 -0.033383348 0.039776630 0.003952147 0.002124390 -0.029286218 0.029239281 0.015066387 0.027253732 -0.006495930 0.002447625 -0.009905571 0.007282228 -0.000812067 -0.003309789 0.012383119 0.008447711 0.001562179 -0.007987579 -0.009876448 0.000868441 -0.004896063 0.009164656 0.000518834 -0.005775386 0.009284594 0.006208734 0.005237068 -0.000525131 -0.002818946 -0.004446848 -0.002465291 -0.001340610 0.002547588 -0.004840769 0.005260110 -0.002106014 0.001516113 -0.001986833 0.003510618 0.005062045 0.000402037 0.001172982 -0.006774890 -0.006246115 0.003300553 0.001143506 0.005092371 0.000071771 0.002972816 0.001536499 0.000820364 -0.004588160 -0.002189432 0.003111206 0.004500307 -0.003277156 -0.005684340 0.000079419 0.001581291 0.004618352 -0.004862582 -0.001661834 -0.000100410 -0.006191115 0.053623503 0.015271881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.89096912285 -1201.89105006942 -0.000080946571 -1201.89104839769 0.000001671734 -1201.89105059271 -0.000002195024 -1201.89118009182 -0.000129499108 -1201.89118039262 -0.000000300803 -1201.89118030032 0.000000092300 -1201.89118071072 -0.000000410396 -1201.89118073436 -0.000000023643 -1201.89118073509 -0.000000000733 -1201.89118073532 -0.000000000226 -1201.89118073535 -0.000000000027 -1201.89118073534 0.000000000011 -1201.89118074 13 1.197452287796e+03 -4.650905654903e+03 1.345494997963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -88.063239 -76.514467 -18.798673 -18.796795 -18.795660 -9.971906 -9.967807 -9.895258 -9.894882 -9.892349 -9.890618 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0.972342 0.990008 1.009350 1.036365 1.049273 1.066023 1.069766 1.089042 1.099961 1.113281 1.116001 1.131759 1.168851 1.233863 1.236901 1.272771 1.275311 1.435039 1.538131 1.743053 4.563761 4.652245 4.716368 5.132173 5.143058 5.201915 6.218605 7.289035 22.460310 22.466062 22.612334 22.619598 22.622308 22.630207 41.394864 41.439061 41.535667 166.573880 191.478373 121.096278 106.133228 29.117949 29.117824 29.117702 15.961762 15.961502 15.956230 15.956244 15.956321 15.956318 18.392709 15.610132 17.447714 17.469217 17.470573 14.677156 14.674789 14.677360 2.489952 2.694153 2.655177 1.640866 1.581308 2.248754 1.364416 1.376516 2.060891 1.592597 1.880467 1.641396 1.488183 1.228522 1.161567 1.724813 1.492196 1.353435 1.426910 1.314652 1.060142 1.064391 1.635574 1.515040 1.552611 1.244548 1.602472 1.856222 1.821297 2.128006 2.125680 2.268323 1.828090 1.855968 3.251677 2.427818 2.558535 2.528614 1.791387 1.970037 1.247790 1.257399 1.299824 1.191572 1.080893 1.265718 1.906712 1.194686 1.082332 1.107432 1.096548 1.084381 1.109096 1.049913 1.091851 1.081626 1.111929 1.231145 1.420715 1.349671 1.478378 1.401441 1.532522 1.537113 1.465844 1.335742 1.674402 1.326993 1.314324 1.359027 2.219828 1.860958 1.519657 2.683086 2.595083 2.477795 2.562760 2.310638 2.433050 2.758200 2.452178 2.627806 2.693493 2.348521 2.657749 2.760110 2.531562 2.414857 2.818396 2.581477 2.769499 2.929870 2.903957 2.953651 3.042792 3.015258 2.892374 2.885029 3.059337 2.920067 2.908448 2.733621 2.673004 2.856474 2.631320 2.648887 2.694312 2.711984 2.967192 2.666689 2.726753 2.631286 2.698206 2.890215 2.922828 4.586386 4.895927 5.215866 11.800673 11.506451 11.468714 13.831193 13.838567 13.794114 25.359931 29.526467 57.413687 57.413734 57.393907 57.374327 57.377556 57.394599 105.856285 105.851334 105.846187 431.423166 494.976290 1.197452287796D+03 PT5087.700S 2017-07-21T13:42:23.000+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 S P O O O C C C C C C H H H H H H 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -88.06324 -76.51447 -18.79867 -18.79679 -18.79566 -9.97191 -9.96781 -9.89526 -9.89488 -9.89235 -9.89062 -7.66396 -6.48328 -5.69071 -5.67682 -5.67573 -4.69970 -4.69953 -4.69905 -0.98088 -0.93350 -0.92993 -0.72773 -0.71160 -0.67555 -0.63076 -0.62996 -0.57809 -0.53727 -0.52011 -0.48841 -0.47116 -0.41647 -0.40968 -0.39641 -0.39416 -0.38776 -0.36240 -0.35536 -0.35049 -0.34828 -0.33973 -0.32762 -0.32460 -0.32130 -0.31712 -0.30351 -0.29121 -0.27546 -0.26243 -0.25178 -0.21831 -0.21194 -0.07560 -0.02616 0.00060 0.02498 0.06780 0.07988 0.09069 0.09905 0.10231 0.11052 0.11288 0.11851 0.12677 0.14576 0.14844 0.15922 0.16387 0.17309 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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 S P O O O C C C C C C H H H H H H H H H H H H H H H -0.243218 0.917470 -0.486348 -0.534311 -0.632943 0.023797 0.040596 -0.655800 -0.666676 -0.651638 -0.660410 0.234453 0.219825 0.211277 0.250861 0.221834 0.209200 0.229576 0.226486 0.206885 0.248272 0.221040 0.207589 0.239085 0.223426 0.399673 0.00000 -1.05496000e-01 1.33425062e+00 -3.41237161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2681 3.3913 -0.8673 3.5107 -70.8806 -90.9555 -82.1231 0.2168 1.0925 4.1330 10.4391 -9.6358 -0.8034 0.2168 1.0925 4.1330 -4.8752 75.1852 -25.9053 -9.1241 27.0558 5.8284 -7.4518 17.3039 -3.0765 -3.4502 -2145.3205 -1083.1033 -426.1555 31.2313 -13.5748 43.9788 28.4066 -7.8191 50.0465 -542.5985 -457.0349 -248.5682 13.8407 0.9733 19.5315 0 -1201.8911807 3.551E-9 1.688E-5 7.7612173,-7.1639451,-0.5972721,0.1611941,0.8122372,3.0727591 C01 [X(C6H15O3P1S1)] -0.105496 1.3342506 -0.3412372 @ -0.000017977 0.000008411 0.000002252 0.000019273 -0.000040635 0.000013148 0.000018066 0.000045338 -0.000007629 -0.000013902 0.000007970 -0.000005100 0.000002691 0.000003219 -0.000020456 0.000044217 -0.000009920 0.000005606 0.000014135 0.000001408 -0.000008315 0.000006441 -0.000019663 0.000022403 -0.000008488 0.000010816 0.000018973 0.000005636 0.000026366 0.000054451 -0.000017188 -0.000013212 0.000012593 -0.000025759 0.000001410 0.000007441 -0.000033711 -0.000001756 -0.000000162 -0.000004114 0.000006101 0.000012820 0.000001610 -0.000000243 0.000001310 -0.000004130 -0.000006941 0.000008843 -0.000004535 0.000001993 0.000005546 -0.000000015 0.000005094 0.000007005 0.000000512 -0.000008908 -0.000000839 -0.000003564 0.000002785 -0.000030019 0.000007392 -0.000031777 -0.000018152 -0.000012500 0.000002808 -0.000047916 -0.000002201 0.000007813 -0.000018164 0.000002849 0.000005185 -0.000014256 0.000014836 0.000002375 -0.000008054 0.000010426 -0.000006036 0.000006672 183.10116099999993 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000145750 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H15O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.10116099999993 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10549.inp" -scrdir="/scratch/" chk=000145750-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 000145750 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 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 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 (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| 0.000295 0.000057 0.089489 0.032658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.945265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.0672482695 156 348 156 53 53 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 26 26 26 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 0 183.10116099999993 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057377 0.000000 3.218529 1.734197 0.000000 3.291966 1.724750 2.649902 0.000000 3.188758 1.723863 2.768300 2.568406 0.000000 3.543399 2.799076 1.509109 4.081589 3.664605 0.000000 3.759849 2.807166 3.437046 1.509051 4.022296 4.760775 0.000000 4.136786 3.385731 2.490569 4.837425 3.534327 1.534403 5.831495 0.000000 4.865947 4.032130 2.400955 4.941959 4.960311 1.530459 5.361996 2.570595 0.000000 4.753615 3.590817 3.458346 2.475802 4.847579 4.707063 1.533744 5.941097 4.857271 0.000000 4.783981 3.957346 4.840235 2.414270 4.797787 6.219694 1.530698 7.173398 6.861250 2.571382 0.000000 2.933053 2.888255 2.118505 4.295769 4.008398 1.109111 4.790328 2.184154 2.186302 4.902418 6.253022 0.000000 3.108426 2.801681 3.553020 2.122675 4.265242 4.641166 1.109648 5.789170 5.327593 2.188461 2.179389 4.414211 0.000000 4.785505 4.370704 3.451564 5.877580 4.562260 2.174521 6.785849 1.105565 2.844465 6.841142 8.169769 2.542836 6.646218 0.000000 3.611981 3.049613 2.769557 4.638560 2.901373 2.192330 5.761730 1.104161 3.526245 6.150329 6.987969 2.519487 5.674058 1.788998 0.000000 4.935892 3.777511 2.736913 4.982028 3.618059 2.181395 6.077775 1.104115 2.818892 6.063411 7.354908 3.101687 6.229392 1.794675 1.790772 0.000000 5.454334 4.907424 3.383772 5.967691 5.775867 2.169650 6.373803 2.836906 1.105253 5.889060 7.888964 2.547027 6.236651 2.663829 3.848435 3.185939 0.000000 4.910002 4.171645 2.629489 4.820526 5.380187 2.181997 4.925847 3.522246 1.103192 4.239672 6.433094 2.513341 4.842523 3.849864 4.357839 3.823344 1.792959 0.000000 5.569124 4.372243 2.649815 5.079562 5.039463 2.178090 5.613659 2.821725 1.103928 4.977418 7.038315 3.102673 5.788725 3.200730 3.825973 2.620134 1.793052 1.792504 0.000000 5.380893 4.522691 4.398344 3.441538 5.876686 5.508029 2.175016 6.844252 5.520873 1.105944 2.864548 5.576580 2.531101 7.677003 7.086043 7.030938 6.480605 4.738213 5.717318 0.000000 4.481555 3.314504 2.721079 2.717347 4.681730 3.798033 2.185416 5.121834 3.793701 1.103095 3.521015 4.036836 2.538190 5.949632 5.471780 5.274556 4.809339 3.139019 3.963144 1.796171 0.000000 5.534452 4.063507 3.841943 2.740719 5.005747 5.184810 2.178971 6.274582 5.252578 1.104076 2.798841 5.575404 3.104045 7.228544 6.510904 6.204212 6.327266 4.736115 5.139993 1.793157 1.790007 0.000000 5.451213 4.849808 5.604490 3.395121 5.844108 6.915083 2.171746 7.997941 7.424595 2.828103 1.105444 6.869588 2.551684 8.950044 7.875190 8.224243 8.425070 6.855627 7.650236 2.676291 3.850434 3.137485 0.000000 4.529288 3.983228 5.200225 2.661015 4.643783 6.525529 2.181243 7.345962 7.368427 3.521905 1.102731 6.466864 2.495161 8.336616 6.997229 7.595360 8.359627 7.035011 7.611159 3.858239 4.350328 3.813466 1.794283 0.000000 5.524938 4.351825 5.101552 2.647272 4.900456 6.570529 2.176575 7.421587 7.143073 2.831223 1.104117 6.776036 3.096264 8.468724 7.267386 7.440807 8.217587 6.777866 7.150937 3.245263 3.815164 2.608726 1.791645 1.793136 0.000000 4.000938 2.292181 3.150372 2.458863 0.994604 4.259157 3.965045 4.176744 5.378358 4.716395 4.546750 4.744608 4.450341 5.247791 3.685484 4.033192 6.278540 5.749532 5.284018 5.778525 4.689728 4.663083 5.633495 4.459831 4.431464 0.000000 C6H15O3PS 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 0 183.10116099999993 AuxInfo=1/0/N:8,9,10,11,6,7,5,3,4,2,1/E:(1,2,3,4)(5,6)(8,9)/CRV:10.4,11.1/rA:26S1P4OOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0250674 0.5377695 0.4498930 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= 5460 NPrTT= 25925 LenC2= 5070 LenP2D= 15867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.93D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.45634939487 -1201.50030641671 -0.043957021844 -1201.85017229438 -0.349865877664 -1201.85020558264 -0.000033288265 -1201.88749487728 -0.037289294636 -1201.89072142169 -0.003226544411 -1201.89094619003 -0.000224768339 -1201.89100055705 -0.000054367020 -1201.89100561764 -0.000005060598 -1201.89106763641 -0.000062018768 -1201.89106743764 0.000000198769 -1201.89106799375 -0.000000556105 -1201.89106817610 -0.000000182356 -1201.89106818549 -0.000000009386 -1201.89106818672 -0.000000001227 -1201.89106818674 -0.000000000022 -1201.89106818675 -0.000000000012 -1201.89106818676 -0.000000000005 -1201.89106819 18 1.197452820736e+03 -4.650906575638e+03 1.345495438446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.74D-15 1.23D-09 XBig12= 1.57D+02 4.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.74D-15 1.23D-09 XBig12= 6.04D+01 1.30D+00. 78 vectors produced by pass 2 Test12= 6.74D-15 1.23D-09 XBig12= 4.21D-01 1.23D-01. 78 vectors produced by pass 3 Test12= 6.74D-15 1.23D-09 XBig12= 2.03D-04 1.77D-03. 41 vectors produced by pass 4 Test12= 6.74D-15 1.23D-09 XBig12= 1.78D-08 1.03D-05. 4 vectors produced by pass 5 Test12= 6.74D-15 1.23D-09 XBig12= 9.59D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 6.74D-15 1.23D-09 XBig12= 2.02D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.847 0.874 114.573 2.216 8.849 108.271 183.582 5.800 201.554 11.159 44.612 228.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.700S 2017-07-21T13:46:23.000+02:00 -88.06320 -76.51445 -18.79867 -18.79680 -18.79565 -9.97191 -9.96781 -9.89526 -9.89488 -9.89235 -9.89062 -7.66393 -6.48328 -5.69067 -5.67679 -5.67570 -4.69969 -4.69952 -4.69904 -0.98089 -0.93351 -0.92993 -0.72773 -0.71160 -0.67554 -0.63076 -0.62997 -0.57809 -0.53727 -0.52011 -0.48842 -0.47116 -0.41647 -0.40968 -0.39640 -0.39416 -0.38776 -0.36240 -0.35536 -0.35049 -0.34828 -0.33973 -0.32762 -0.32461 -0.32130 -0.31713 -0.30351 -0.29121 -0.27546 -0.26243 -0.25178 -0.21828 -0.21192 -0.07559 -0.02613 0.00062 0.02500 0.06781 0.07989 0.09069 0.09905 0.10232 0.11052 0.11288 0.11851 0.12678 0.14576 0.14843 0.15923 0.16387 0.17308 0.18103 0.18282 0.18772 0.19093 0.19231 0.20730 0.21676 0.24735 0.26375 0.27011 0.27723 0.28013 0.29081 0.31600 0.31712 0.32593 0.32886 0.34165 0.35362 0.36022 0.36290 0.39372 0.41942 0.44089 0.44845 0.46160 0.46946 0.49372 0.53291 0.57421 0.60490 0.62116 0.63182 0.65274 0.66948 0.72310 0.74425 0.78560 0.81607 0.83350 0.84491 0.87998 0.89541 0.90487 0.92919 0.96234 0.97234 0.99001 1.00935 1.03636 1.04927 1.06602 1.06976 1.08905 1.09995 1.11328 1.11599 1.13175 1.16884 1.23386 1.23690 1.27277 1.27531 1.43505 1.53813 1.74311 4.56377 4.65225 4.71637 5.13219 5.14309 5.20193 6.21861 7.28905 22.46031 22.46606 22.61233 22.61960 22.62231 22.63021 41.39486 41.43907 41.53567 166.57389 191.47841 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 S P O O O C C C C C C H H H H H H H H H H H H H H H -0.243563 0.918388 -0.486527 -0.534417 -0.633089 0.023832 0.040573 -0.655834 -0.666755 -0.651748 -0.660339 0.234436 0.219805 0.211293 0.250843 0.221843 0.209209 0.229587 0.226495 0.206911 0.248292 0.221057 0.207566 0.239069 0.223405 0.399667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O O O C C C C C C -0.243563 0.918388 -0.486527 -0.534417 -0.233422 0.258268 0.260378 0.028145 -0.001463 0.024511 0.009701 0.00000 1.81446385e-01 1.34626754e+00 2.51728657e-01 1.31847135e+02 8.73980518e-01 1.14572561e+02 2.21554603e+00 8.84866614e+00 1.08271404e+02 -17.8083 -13.0210 -10.1231 -0.0010 -0.0004 0.0027 10.7595 30.5836 47.0042 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 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 -7.1734 30.1402 46.8928 67.5083 97.6719 121.9937 153.3775 174.1777 183.4413 192.4420 218.5514 222.3014 237.6544 259.0530 283.5145 311.9471 339.6030 348.2130 408.5061 416.7806 438.5838 461.9422 512.2134 668.9287 686.6068 726.0249 817.4409 841.7483 901.8474 912.7370 926.9728 928.5033 934.2570 939.0984 1041.6065 1095.4180 1103.8966 1154.2137 1156.1439 1178.5115 1181.7317 1318.3176 1322.9189 1335.3786 1338.5447 1379.7413 1382.6505 1394.9993 1397.5518 1452.2867 1454.6289 1461.5919 1465.1912 1466.2894 1468.9030 1481.7556 1486.0017 2983.0886 2987.2328 2987.7875 2992.4686 2992.8689 2993.5064 3084.3402 3084.4609 3091.8440 3092.5653 3095.9272 3101.1096 3102.6215 3106.5246 3543.8524 2.8603 2.7290 3.5770 4.5967 4.9728 4.7645 2.1199 1.1316 1.0349 2.1850 1.3910 1.2109 2.7910 1.8562 3.5809 3.8169 4.6438 2.7415 3.3137 3.0626 3.1303 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