Gaussian 09 GINC-KIMIK2064 CBGUSER 000019712 EM64L-G09RevD.01 27-Apr-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 277.23726099999993 0 1 AuxInfo=1/0/N:13,14,12,10,11,15,9,8,5,6,7,4,3,1,2/E:(1,2)(9,10)/CRV:6.3,8.1,12.4,13.1/rA:29SSS1P4OOOO1NCCCCCC3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;;;s1;s1s2;s7s10;s5;s6;s7s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20349.inp" -scrdir="/scratch/" chk=000019712.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 000019712 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 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 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 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 R28 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 10 11 4 11 4 5 6 13 14 12 15 15 15 28 29 12 16 17 18 19 20 21 22 23 24 25 26 27 1.8083 1.8124 2.1268 1.8107 1.9616 1.6339 1.6355 1.4177 1.4181 1.4215 1.3689 1.2265 1.3729 1.0144 1.0144 1.5207 1.0944 1.0949 1.0934 1.0929 1.0967 1.0972 1.0927 1.0928 1.0926 1.0929 1.0928 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 2 2 2 3 3 5 4 4 12 15 15 28 1 1 1 12 12 16 1 1 1 2 2 18 7 7 7 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 7 7 8 1 2 4 4 4 4 4 4 5 6 7 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 14 14 14 14 14 14 15 15 15 11 11 3 5 6 5 6 6 13 14 15 28 29 29 12 16 17 16 17 17 2 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 9 9 98.5547 105.1603 117.4702 106.9703 104.5916 113.6327 112.6323 99.7159 120.2561 120.6813 116.1086 121.3842 121.3896 117.2262 111.4105 109.4635 107.9174 109.7146 109.4287 108.8526 111.0008 109.6926 109.3623 108.6962 108.9128 109.1456 110.0616 109.1067 109.8474 108.9217 110.4433 108.4226 109.7267 108.541 110.9581 108.8184 109.9076 108.843 108.511 109.4861 111.3991 108.8151 108.8269 109.7523 124.9102 110.7893 124.3005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 15 15 15 12 12 28 28 29 29 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 13 13 13 14 14 14 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 16 17 2 18 19 3 5 6 1 18 19 13 13 13 14 14 14 22 23 24 25 26 27 10 20 21 8 9 7 8 7 8 7 20 21 7 20 21 7 20 21 -179.9965 -58.4713 59.8524 179.8803 -59.9821 59.6877 170.8678 -60.0053 45.1696 -179.4122 59.8597 -58.953 -71.3686 59.9289 -180.0 69.4825 -59.1971 -179.9956 -79.5488 161.6543 42.0996 -156.2619 85.1018 -36.4787 179.9988 -60.5387 58.1864 0.005 -179.9931 0.0012 -179.9969 179.9957 -0.0024 -60.2261 -179.8012 61.2315 178.3948 58.8197 -60.1476 59.0296 -60.5455 -179.5128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 174 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 29 29 29 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= 9045 NPrTT= 42548 LenC2= 7089 LenP2D= 20624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.69D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00216 0.00391 0.00452 0.00689 0.00698 0.01246 0.01410 0.01746 0.02053 0.02069 0.02150 0.04070 0.05279 0.05427 0.05727 0.05979 0.06582 0.08640 0.09303 0.10254 0.10283 0.10779 0.10904 0.11151 0.11234 0.11426 0.11573 0.11975 0.12944 0.13700 0.13732 0.14770 0.15373 0.15723 0.15866 0.16083 0.16117 0.16209 0.16370 0.16752 0.17483 0.17712 0.18066 0.21252 0.22886 0.23144 0.23387 0.24372 0.24901 0.25055 0.25269 0.25713 0.26159 0.26890 0.28832 0.31123 0.33560 0.34076 0.34089 0.34423 0.34448 0.34493 0.34523 0.34540 0.34606 0.34782 0.34791 0.34969 0.36281 0.42143 0.42775 0.43346 0.43864 0.44632 0.45249 0.45313 0.50608 0.51240 0.69718 0.91743 RFO step: Lambda=-4.29869209D-08. 1 2 3 0.00171504 0.00000156 0.00000000 0.00000125 0.00000003 0.00000003 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 R28 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 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 3.60221 3.52436 4.33035 3.62458 3.89390 3.28144 3.28949 2.80141 2.79886 2.80630 2.66906 2.37214 2.60321 1.92158 1.91973 2.87449 2.08602 2.08065 2.08021 2.08008 2.08997 2.08936 2.08697 2.07813 2.08900 2.07849 2.08633 2.08843 1.74136 1.76033 1.99200 1.82816 1.81175 2.07426 2.07651 1.62942 2.04259 2.05148 1.99679 2.10517 2.06933 2.10729 1.92622 1.87705 1.88847 1.90054 1.94981 1.92040 2.04801 1.92936 1.88387 1.87933 1.79529 1.92212 1.88275 1.90069 1.90170 1.92381 1.96694 1.88704 1.92291 1.81725 1.92756 1.93862 1.93668 1.91757 1.81872 1.93348 1.93632 1.92972 1.92658 1.91732 2.17004 1.90710 2.20604 -3.12549 -1.05448 1.01941 -1.82524 0.33856 2.44177 2.93541 -1.05003 0.64817 1.55700 -0.63185 -2.66189 -1.18181 1.06751 -3.01835 1.76846 -0.46768 -2.66328 -1.12624 3.07698 1.01942 3.03639 0.96082 -1.17351 -3.07885 -0.99093 1.06374 0.07700 -3.06956 0.06625 -3.08044 -3.13152 0.00498 -1.16288 3.04708 0.93719 3.06368 0.99046 -1.11944 0.93900 -1.13422 3.03907 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 -0.00022 0.00005 -0.00003 0.00010 0.00005 0.00004 0.00007 0.00010 -0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00018 -0.00014 0.00013 0.00016 -0.00030 -0.00027 0.00011 0.00017 -0.00038 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00034 -0.00006 0.00001 -0.00011 -0.00006 -0.00012 0.00002 0.00003 0.00001 -0.00006 0.00006 -0.00007 0.00001 -0.00002 0.00005 -0.00012 0.00005 0.00002 0.00003 0.00013 -0.00014 -0.00011 -0.00001 0.00011 0.00002 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00061 -0.00058 -0.00075 -0.00001 -0.00005 -0.00011 0.00008 -0.00005 0.00009 0.00060 0.00059 0.00066 -0.00011 0.00000 0.00013 0.00086 0.00087 0.00103 0.00154 0.00158 0.00145 0.00025 0.00028 0.00026 -0.00032 -0.00046 -0.00042 -0.00012 -0.00023 -0.00003 -0.00015 -0.00004 -0.00016 0.00034 0.00042 0.00045 0.00028 0.00036 0.00039 0.00054 0.00062 0.00065 -0.00005 -0.00006 -0.00010 0.00006 0.00006 0.00002 -0.00001 0.00001 -0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00019 0.00004 0.00003 0.00000 -0.00008 0.00004 -0.00003 0.00001 0.00004 0.00004 -0.00003 0.00002 0.00000 -0.00005 0.00007 -0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00006 -0.00004 0.00002 -0.00010 0.00007 0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00009 0.00003 0.00004 0.00000 0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00050 -0.00043 -0.00037 0.00048 0.00055 0.00064 -0.00008 -0.00014 -0.00016 0.00035 0.00026 0.00022 -0.00055 -0.00053 -0.00054 0.00049 0.00040 0.00051 0.00077 0.00078 0.00079 0.00072 0.00072 0.00071 -0.00037 -0.00039 -0.00040 -0.00002 0.00006 0.00006 0.00014 -0.00010 -0.00002 -0.00007 -0.00011 -0.00004 -0.00016 -0.00019 -0.00013 -0.00017 -0.00020 -0.00014 -0.00027 -0.00001 -0.00013 0.00016 0.00011 0.00006 0.00007 0.00011 -0.00012 -0.00009 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00015 0.00005 0.00017 0.00019 -0.00030 -0.00036 0.00015 0.00013 -0.00037 0.00004 0.00007 -0.00005 0.00001 0.00003 0.00029 0.00001 0.00000 -0.00006 -0.00014 -0.00010 0.00001 0.00009 -0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00002 0.00006 -0.00016 0.00006 -0.00002 0.00002 0.00004 -0.00010 -0.00007 -0.00001 0.00013 0.00003 0.00001 0.00010 -0.00004 -0.00006 -0.00005 -0.00002 0.00000 0.00002 -0.00111 -0.00101 -0.00112 0.00047 0.00050 0.00053 0.00001 -0.00018 -0.00008 0.00095 0.00085 0.00089 -0.00065 -0.00053 -0.00041 0.00135 0.00127 0.00154 0.00231 0.00236 0.00224 0.00098 0.00099 0.00098 -0.00069 -0.00085 -0.00082 -0.00013 -0.00017 0.00003 -0.00001 -0.00014 -0.00018 0.00027 0.00032 0.00041 0.00012 0.00017 0.00026 0.00038 0.00042 0.00051 3.60194 3.52435 4.33022 3.62474 3.89401 3.28149 3.28955 2.80152 2.79875 2.80622 2.66908 2.37216 2.60321 1.92158 1.91973 2.87448 2.08606 2.08064 2.08020 2.08008 2.08999 2.08936 2.08699 2.07810 2.08899 2.07850 2.08633 2.08844 1.74121 1.76037 1.99217 1.82835 1.81145 2.07390 2.07667 1.62955 2.04223 2.05152 1.99686 2.10512 2.06934 2.10732 1.92651 1.87706 1.88847 1.90049 1.94968 1.92030 2.04802 1.92945 1.88383 1.87929 1.79526 1.92212 1.88278 1.90071 1.90176 1.92366 1.96700 1.88702 1.92292 1.81729 1.92746 1.93855 1.93667 1.91770 1.81875 1.93349 1.93642 1.92968 1.92652 1.91726 2.17002 1.90710 2.20606 -3.12661 -1.05549 1.01829 -1.82477 0.33906 2.44230 2.93542 -1.05022 0.64809 1.55795 -0.63099 -2.66100 -1.18247 1.06698 -3.01876 1.76981 -0.46641 -2.66174 -1.12393 3.07934 1.02166 3.03737 0.96182 -1.17254 -3.07954 -0.99178 1.06292 0.07687 -3.06973 0.06627 -3.08046 -3.13166 0.00480 -1.16261 3.04740 0.93759 3.06380 0.99063 -1.11918 0.93938 -1.13380 3.03958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.007768 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090314e-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 R26 R27 R28 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 10 11 4 11 4 5 6 13 14 12 15 15 15 28 29 12 16 17 18 19 20 21 22 23 24 25 26 27 1.9062 1.865 2.2915 1.918 2.0606 1.7365 1.7407 1.4824 1.4811 1.485 1.4124 1.2553 1.3776 1.0169 1.0159 1.5211 1.1039 1.101 1.1008 1.1007 1.106 1.1056 1.1044 1.0997 1.1055 1.0999 1.104 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 2 2 2 3 3 5 4 4 12 15 15 28 1 1 1 12 12 16 1 1 1 2 2 18 7 7 7 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 7 7 8 1 2 4 4 4 4 4 4 5 6 7 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 14 14 14 14 14 14 15 15 15 11 11 3 5 6 5 6 6 13 14 15 28 29 29 12 16 17 16 17 17 2 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 9 9 99.7726 100.8593 114.1331 104.7459 103.8054 118.8461 118.9755 93.3589 117.0319 117.5409 114.4076 120.6175 118.564 120.739 110.3642 107.5473 108.2015 108.8932 111.716 110.0308 117.3422 110.5444 107.9377 107.6776 102.8625 110.1296 107.8734 108.9014 108.9592 110.2263 112.6972 108.1195 110.1744 104.1209 110.4412 111.0747 110.9635 109.8685 104.2047 110.7802 110.9429 110.5646 110.385 109.8541 124.3339 109.2687 126.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 15 15 15 12 12 28 28 29 29 1 1 1 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 13 13 13 14 14 14 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 17 2 18 19 3 5 6 1 18 19 13 13 13 14 14 14 22 23 24 25 26 27 10 20 21 8 9 7 8 7 8 7 20 21 7 20 21 7 20 -179.0776 -60.4171 58.4079 -104.5784 19.3981 139.9032 168.1869 -60.1624 37.1374 89.2095 -36.2022 -152.515 -67.7129 61.1636 -172.9387 101.3254 -26.796 -152.5947 -64.5285 176.2979 58.4085 173.9723 55.0512 -67.2373 -176.405 -56.7759 60.9477 4.4118 -175.8728 3.7956 -176.4964 -179.4228 0.2852 -66.6282 174.5849 53.6968 175.5358 56.749 -64.1392 53.8007 -64.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.23726099999993 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6.185447 3.654875 0.000000 4.241122 2.291521 2.060566 0.000000 3.752827 3.208115 3.273192 1.736461 0.000000 4.400197 3.191375 3.278911 1.740721 2.529744 0.000000 3.187173 5.568281 7.192777 5.472552 3.993652 5.723267 0.000000 5.202776 7.890142 9.396223 7.703104 6.143960 7.732395 2.360207 0.000000 5.139477 7.250274 8.527750 7.127191 5.543645 7.682406 2.275236 2.350653 0.000000 1.906208 4.179115 6.173213 4.160919 3.207526 3.867346 2.430161 4.245249 4.699573 0.000000 1.865013 1.918047 5.122149 3.253625 3.577533 3.277673 4.748857 6.869489 6.751361 2.884230 0.000000 2.822309 5.506623 7.355123 5.437213 4.163681 5.247242 1.485030 2.753735 3.630612 1.521113 4.269312 0.000000 4.036268 3.660040 3.780460 2.748236 1.482441 3.953359 3.744802 5.904749 4.760845 3.826510 4.267235 4.423748 0.000000 5.698757 4.081603 3.531299 2.758251 3.893435 1.481095 7.184374 9.131290 9.152664 5.228780 4.316614 6.622081 5.274438 0.000000 4.476836 6.939789 8.414368 6.794310 5.225017 7.052571 1.412404 1.255284 1.377561 3.727685 6.129838 2.435909 4.804539 8.502391 0.000000 2.474061 4.563531 6.568537 4.531078 3.852011 3.812046 3.388324 4.849137 5.657817 1.103875 3.017751 2.149358 4.727657 4.989996 4.560189 0.000000 2.481342 3.843930 5.251341 3.312036 2.182469 3.130035 2.649721 4.638133 4.776667 1.101033 3.007623 2.182986 2.972361 4.563139 3.977946 1.806496 0.000000 2.476080 2.484544 5.023336 3.091832 3.476023 2.549382 4.963429 6.973953 7.110118 2.751096 1.100801 4.251163 4.496674 3.509886 6.349295 2.562925 2.773728 0.000000 2.440162 2.414643 5.863610 4.151401 4.653438 4.126762 5.572891 7.595025 7.526988 3.744866 1.100732 5.036164 5.273061 4.938715 6.903384 3.732990 4.039604 1.804817 0.000000 3.814664 6.259091 7.700967 5.844034 4.490124 5.449731 2.119563 2.642070 3.961902 2.167990 5.049858 1.105965 4.881607 6.748924 2.676632 2.467979 2.562355 4.828035 5.862595 0.000000 2.982163 6.032778 8.255542 6.286927 5.141278 6.055113 2.120062 2.752611 3.939557 2.198664 4.591755 1.105644 5.353090 7.384863 2.708527 2.552590 3.115951 4.664456 5.160134 1.790583 0.000000 5.089586 4.199127 3.393327 3.020555 2.132259 4.407170 4.733835 6.777852 5.457469 4.896582 5.136736 5.479356 1.104376 5.552975 5.668208 5.752828 3.981189 5.341241 6.109769 5.858487 6.430981 0.000000 4.143428 4.526964 4.773201 3.643255 2.049979 4.549107 2.983118 4.962944 3.813436 3.622797 4.772117 3.850933 1.099697 5.932818 3.876031 4.596514 2.842132 4.955638 5.798897 4.205726 4.814006 1.817250 0.000000 3.517298 3.118190 4.091345 2.974932 2.136428 4.303888 3.754711 6.027766 4.752784 3.836381 3.808752 4.478784 1.105453 5.630880 4.863335 4.785636 3.217498 4.298128 4.698413 5.155592 5.249395 1.820780 1.804904 0.000000 5.995873 4.879596 4.575912 3.650336 4.487916 2.050097 7.377194 9.138501 9.433202 5.295609 4.726279 6.627717 5.944805 1.099891 8.648848 4.852600 4.735342 3.754226 5.309590 6.622656 7.343284 6.315709 6.459344 6.352819 0.000000 6.504353 4.658685 3.097847 2.965191 4.102896 2.138417 7.709393 9.652669 9.533087 5.969135 5.193733 7.287670 5.394331 1.104041 8.981355 5.839211 5.166322 4.477228 5.870113 7.354720 8.137218 5.459295 6.085717 5.876137 1.811563 0.000000 5.805297 3.818467 3.707814 3.066359 4.481487 2.141290 7.714298 9.753029 9.708977 5.673299 4.179490 7.146922 5.759859 1.105148 9.082879 5.417252 5.128355 3.481613 4.586585 7.403247 7.814894 6.043764 6.523068 5.929420 1.810503 1.808046 0.000000 4.857328 6.627921 7.857598 6.570701 5.059234 7.328372 2.406646 3.243922 1.016858 4.665665 6.357540 3.883240 4.085598 8.798877 2.087708 5.712680 4.621179 6.810555 7.137657 4.376168 4.295172 4.723176 3.235325 3.973042 9.190558 9.138791 9.299743 0.000000 6.109440 8.250827 9.441197 8.103395 6.495492 8.659273 3.221615 2.610825 1.015876 5.650814 7.754336 4.478643 5.666732 10.122894 2.065896 6.566931 5.747953 8.112292 8.508891 4.691878 4.683886 6.278191 4.691914 5.683593 10.383948 10.477408 10.703390 1.766917 0.000000 0.6128026 0.1831510 0.1683162 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= 190 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 42548 LenC2= 7636 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.31D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2126.61221247175 -2125.96586981443 0.646342657314 -2126.56064390638 -0.594774091948 -2126.91878554543 -0.358141639050 -2126.86603096786 0.052754577575 -2127.02605251174 -0.160021543888 -2127.02995790639 -0.003905394648 -2127.03047881196 -0.000520905566 -2127.03064366758 -0.000164855623 -2127.03066182466 -0.000018157076 -2127.03066472906 -0.000002904399 -2127.03094584595 -0.000281116892 -2127.03094597142 -0.000000125471 -2127.03094594822 0.000000023198 -2127.03094625941 -0.000000311188 -2127.03094629441 -0.000000035004 -2127.03094629491 -0.000000000499 -2127.03094629504 -0.000000000130 -2127.03094629511 -0.000000000063 -2127.03094629509 0.000000000015 -2127.03094630 20 2.121721682757e+03 -8.082019495111e+03 2.310066648987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80551938e-01 5.49835179e-01 9.28584003e-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 27 28 29 16 16 16 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010270723 0.010214026 -0.046957491 -0.018996713 0.011892221 -0.053042696 0.034040498 0.007803751 -0.034998429 0.018737005 0.000614953 -0.015582891 -0.013423173 -0.004838946 0.050118582 -0.013756205 -0.011877890 0.049623777 0.018357749 0.029300225 -0.002836102 -0.025497434 -0.039199013 0.004791018 0.003816763 0.015161109 -0.002438829 -0.008679219 0.002993775 0.020380498 0.005859429 -0.008200419 0.034208067 0.010800968 -0.025289559 0.006084398 0.003108920 0.024527168 -0.002083933 0.005683434 -0.021955125 -0.008487684 -0.008302249 0.029816772 -0.009686839 -0.000757057 -0.006849856 0.003292471 -0.000002724 0.002958863 0.007468541 0.000362487 0.002589804 0.006284460 0.002561423 -0.005057537 0.004270227 -0.002822861 -0.005014075 0.004916826 -0.002504026 -0.005338085 -0.003178566 0.006875355 0.003953717 -0.003359216 -0.002237901 -0.001124140 0.005726456 -0.005339201 0.004954831 -0.007974104 -0.002608657 -0.001235963 0.005686791 0.006848646 -0.002715525 -0.003762306 -0.004341730 -0.001886263 -0.009926917 0.004854445 0.000342987 0.000457777 -0.002367248 -0.006541808 0.001006115 0.053042696 0.016475255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2127.08342982735 -2127.08344004457 -0.000010217213 -2127.08343985040 0.000000194165 -2127.08344011543 -0.000000265033 -2127.08344012023 -0.000000004791 -2127.08344012461 -0.000000004384 -2127.08344012480 -0.000000000196 -2127.08344012488 -0.000000000073 -2127.08344012482 0.000000000058 -2127.08344012 9 2.120089968961e+03 -8.188663798444e+03 2.364982602060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V V V V V V V -88.109091 -88.089455 -88.074702 -76.502412 -18.813568 -18.810067 -18.804010 -18.749315 -14.032861 -10.053102 -9.966030 -9.965800 -9.963556 -9.956281 -9.931893 -7.709197 -7.690157 -7.675209 -6.473103 -5.732692 -5.727869 -5.718590 -5.713678 -5.708731 -5.701637 -5.699007 -5.688155 -5.687358 -4.689865 -4.689123 -4.688388 -1.009948 -0.975069 -0.943484 -0.929612 -0.844088 -0.756040 -0.723868 -0.701113 -0.653744 -0.653201 -0.632026 -0.597068 -0.562922 -0.532933 -0.523927 -0.511770 -0.471135 -0.463274 -0.443876 -0.441665 -0.430039 -0.413734 -0.412281 -0.405952 -0.398310 -0.393333 -0.388948 -0.376470 -0.363609 -0.362245 -0.351027 -0.328666 -0.320131 -0.312998 -0.301466 -0.285366 -0.264634 -0.257748 -0.252647 -0.241661 -0.237322 -0.231682 -0.224916 -0.221343 -0.198481 -0.111870 -0.049702 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5.170545 5.213040 5.248786 6.206078 7.256324 7.270855 7.432034 22.336689 22.467507 22.479324 22.491904 22.513321 22.625022 31.432656 41.406735 41.466905 41.502559 41.524527 166.565849 191.452112 191.477660 191.668317 121.096175 121.096343 121.096315 106.132625 29.118513 29.118286 29.116411 29.117806 22.046216 15.960669 15.959257 15.957453 15.959484 15.959077 15.955881 18.393757 18.393052 18.393002 15.607443 17.453828 17.461469 17.474134 17.453046 17.460807 17.448416 17.473707 17.469348 17.470503 14.671620 14.674355 14.676296 2.423226 2.541273 2.668556 2.770662 2.075206 1.771306 1.884559 1.916781 2.246661 1.886711 1.702332 1.822885 1.936045 1.862209 2.058619 1.484944 1.603148 1.686516 1.414011 1.257101 1.668066 1.207222 1.192561 1.310153 1.724764 1.676999 1.894415 1.487951 1.686209 1.593259 1.537081 1.851988 1.952910 2.069128 2.093549 1.885891 2.193188 2.189853 2.236941 1.958980 1.884896 2.434935 1.810956 1.857297 1.967744 2.984910 2.317504 2.383162 2.441107 2.404243 1.927755 2.383465 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29.614965 29.530541 29.709961 57.395631 57.392064 57.400616 57.392411 57.394326 57.383639 80.074262 105.852725 105.849473 105.848512 105.846752 431.402408 494.962993 495.015024 495.223746 2.120089968961D+03 PT8993.900S 2017-04-27T08:41:06.000+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 29 S S S P O O O O N C C C C C C H H H H H H H H H H H H H H 0.295402 0.088242 -0.179904 0.531946 -0.438102 -0.450744 -0.250749 -0.264515 -0.620926 -0.691921 -0.856407 -0.245994 -0.486457 -0.491944 0.283637 0.261765 0.271709 0.314005 0.310922 0.241306 0.244317 0.253649 0.246218 0.229407 0.243329 0.256794 0.231143 0.331974 0.341895 0.00000 -18.81007 -18.80401 -18.74931 -14.03286 -10.05310 -9.96603 -9.96580 -9.96356 -9.95628 -9.93189 -7.70920 -7.69016 -7.67521 -6.47310 -5.73269 -5.72787 -5.71859 -5.71368 -5.70873 -5.70164 -5.69901 -5.68815 -5.68736 -4.68987 -4.68912 -4.68839 -1.00995 -0.97507 -0.94348 -0.92961 -0.84409 -0.75604 -0.72387 -0.70111 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0.94817 0.96562 0.98291 1.01288 1.02646 1.05371 1.07239 1.08210 1.08839 1.09217 1.10526 1.13524 1.15484 1.19774 1.24348 1.33346 1.35197 1.51394 1.59113 1.64158 1.71996 4.58837 4.60782 4.70737 5.10230 5.10830 5.11948 5.12815 5.14159 5.15024 5.17054 5.21304 5.24879 6.20608 7.25632 7.27085 7.43203 22.33669 22.46751 22.47932 22.49190 22.51332 22.62502 31.43266 41.40674 41.46690 41.50256 41.52453 166.56585 191.45211 191.47766 191.66832 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10909 -88.08945 -88.07470 -76.50241 -18.81357 -18.81007 -18.80401 -18.74931 -14.03286 -10.05310 -9.96603 -9.96580 -9.96356 -9.95628 -9.93189 -7.70920 -7.69016 -7.67521 -6.47310 -5.73269 -5.72787 -5.71859 -5.71368 -5.70873 -5.70164 -5.69901 -5.68815 -5.68736 -4.68987 -4.68912 -4.68839 -1.00995 -0.97507 -0.94348 -0.92961 -0.84409 -0.75604 -0.72387 -0.70111 -0.65374 -0.65320 -0.63203 -0.59707 -0.56292 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0.81422 0.71223 0.91111 0.79300 0.84553 0.97854 0.14706 0.22265 0.25149 1.17442 0.81421 0.74676 0.60798 0.92831 0.69264 0.96231 0.08847 0.02216 0.18514 1.17438 0.81438 0.74995 0.67489 0.93208 0.74931 0.94195 0.17764 0.08154 0.18147 1.17439 0.81442 0.75112 0.66669 0.76233 0.89929 0.95980 0.09232 0.16850 0.19230 1.17457 0.81443 0.80403 0.12838 0.80807 0.84439 0.80205 0.11952 0.06442 0.13354 0.50829 0.23554 0.50069 0.15920 0.50089 0.17519 0.50424 0.17659 0.50968 0.24490 0.51046 0.24994 0.51017 0.24886 0.51022 0.23428 0.50779 0.24711 0.51121 0.24182 0.50835 0.24021 0.51112 0.25415 0.48758 0.17708 0.48754 0.17014 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 29 S S S P O O O O N C C C C C C H H H H H H H H H H H H H H 0.225966 0.058197 -0.221037 0.612746 -0.471356 -0.474982 -0.297894 -0.279409 -0.618507 -0.685662 -0.850232 -0.222398 -0.477604 -0.481165 0.306600 0.256172 0.340107 0.323922 0.319163 0.245419 0.239600 0.240970 0.255492 0.245100 0.246973 0.251440 0.234726 0.335342 0.342311 0.00000 8.14421250e-02 -2.01570762e-01 -3.75241926e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2070 -0.5123 -0.0954 0.5608 -137.2328 -97.9472 -126.4472 -21.0310 10.6356 -3.2603 -16.6904 22.5952 -5.9048 -21.0310 10.6356 -3.2603 -173.7041 16.7799 55.9545 -105.2438 -18.6576 6.8005 -54.5216 -20.4319 19.9939 -0.1225 -6796.6270 -1252.9379 -1062.8161 -175.5046 636.0165 20.2678 -154.9833 324.6883 -141.3202 -1018.9622 -1332.4081 -397.0741 -107.2179 92.5783 68.2721 0 -2127.0834401 5.068E-9 1.737E-5 -12.4089027,16.7989999,-4.3900972,-15.6359994,7.9073187,-2.42394 C01 [X(C6H14N1O4P1S3)] 0.0814421 -0.2015708 -0.0375242 @ -0.000009864 -0.000005647 0.000024499 -0.000010715 -0.000025324 -0.000006839 0.000018323 0.000017273 0.000016641 -0.000017631 0.000033791 0.000011220 0.000020496 -0.000038896 0.000004273 0.000050109 -0.000050413 0.000016428 0.000010336 -0.000020277 0.000008730 -0.000000083 0.000000979 -0.000003874 0.000001125 0.000008840 0.000000322 -0.000005787 0.000010353 -0.000056986 0.000017453 -0.000002955 0.000009985 -0.000002360 0.000022074 -0.000010523 -0.000006335 0.000029398 -0.000008087 -0.000074955 0.000037513 -0.000008841 -0.000013439 0.000013515 -0.000016453 -0.000003022 -0.000008111 0.000002358 -0.000002333 -0.000000813 0.000001109 -0.000008174 0.000000650 -0.000001608 -0.000001597 0.000007410 -0.000004924 0.000005173 -0.000000759 -0.000000938 -0.000002378 0.000002271 -0.000000749 0.000008213 -0.000001980 0.000003271 0.000007673 -0.000003349 0.000004170 0.000005383 -0.000002190 0.000005621 -0.000001206 -0.000013400 0.000001340 -0.000000085 -0.000009512 0.000012403 0.000010034 -0.000004981 0.000004916 0.000004090 0.000000219 -0.000002030 0.000001558 0.000004322 -0.000005435 277.23726099999993 AuxInfo=1/0/N:12,10,11,15,9,8,7,2,1;13,14,5,6,4,3/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:29SS1S1POOOO1NCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1;s1s2;s7s10;s5;s6;s7s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000019712 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H14NO4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.23726099999993 0 1 AuxInfo=1/0/N:12,10,11,15,9,8,7,2,1;13,14,5,6,4,3/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:29SS1S1POOOO1NCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1;s1s2;s7s10;s5;s6;s7s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14607.inp" -scrdir="/scratch/" chk=000019712-Freq.chk nprocshared=4 mem=3GB #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 000019712 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 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 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 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| 0.000486 0.000097 0.097074 0.031468 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.347767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.5078392260 210 464 210 76 76 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 29 29 29 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 0 277.23726099999993 AuxInfo=1/0/N:12,10,11,15,9,8,7,2,1;13,14,5,6,4,3/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:29SS1S1POOOO1NCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1;s1s2;s7s10;s5;s6;s7s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231595 0.000000 6.185447 3.654875 0.000000 4.241122 2.291521 2.060566 0.000000 3.752827 3.208115 3.273192 1.736461 0.000000 4.400197 3.191375 3.278911 1.740721 2.529745 0.000000 3.187173 5.568282 7.192778 5.472552 3.993652 5.723267 0.000000 5.202776 7.890142 9.396223 7.703104 6.143959 7.732395 2.360207 0.000000 5.139477 7.250275 8.527749 7.127191 5.543644 7.682405 2.275236 2.350653 0.000000 1.906207 4.179116 6.173213 4.160919 3.207527 3.867345 2.430161 4.245249 4.699572 0.000000 1.865013 1.918047 5.122150 3.253625 3.577533 3.277673 4.748857 6.869489 6.751361 2.884229 0.000000 2.822309 5.506623 7.355123 5.437213 4.163681 5.247242 1.485030 2.753735 3.630612 1.521113 4.269312 0.000000 4.036268 3.660040 3.780459 2.748235 1.482440 3.953359 3.744802 5.904749 4.760845 3.826510 4.267235 4.423748 0.000000 5.698757 4.081602 3.531299 2.758251 3.893435 1.481095 7.184374 9.131289 9.152663 5.228780 4.316613 6.622080 5.274437 0.000000 4.476835 6.939789 8.414367 6.794310 5.225016 7.052571 1.412403 1.255284 1.377561 3.727684 6.129837 2.435908 4.804539 8.502390 0.000000 2.474061 4.563531 6.568536 4.531078 3.852010 3.812045 3.388324 4.849137 5.657817 1.103875 3.017751 2.149358 4.727656 4.989995 4.560188 0.000000 2.481342 3.843930 5.251341 3.312035 2.182469 3.130034 2.649722 4.638133 4.776667 1.101033 3.007623 2.182986 2.972361 4.563138 3.977946 1.806495 0.000000 2.476081 2.484544 5.023335 3.091832 3.476023 2.549381 4.963429 6.973953 7.110118 2.751097 1.100801 4.251164 4.496674 3.509885 6.349295 2.562925 2.773728 0.000000 2.440162 2.414642 5.863610 4.151401 4.653438 4.126761 5.572891 7.595026 7.526988 3.744866 1.100732 5.036164 5.273060 4.938714 6.903383 3.732990 4.039603 1.804817 0.000000 3.814663 6.259091 7.700967 5.844034 4.490124 5.449731 2.119563 2.642070 3.961901 2.167990 5.049858 1.105965 4.881607 6.748923 2.676631 2.467979 2.562355 4.828035 5.862595 0.000000 2.982162 6.032778 8.255542 6.286926 5.141278 6.055112 2.120062 2.752612 3.939557 2.198663 4.591754 1.105644 5.353090 7.384862 2.708527 2.552590 3.115951 4.664456 5.160134 1.790583 0.000000 5.089586 4.199127 3.393326 3.020554 2.132259 4.407169 4.733836 6.777852 5.457469 4.896582 5.136736 5.479356 1.104376 5.552974 5.668208 5.752827 3.981189 5.341240 6.109769 5.858487 6.430981 0.000000 4.143428 4.526964 4.773201 3.643255 2.049979 4.549106 2.983118 4.962944 3.813435 3.622796 4.772116 3.850933 1.099697 5.932817 3.876031 4.596513 2.842132 4.955638 5.798896 4.205725 4.814006 1.817250 0.000000 3.517298 3.118190 4.091344 2.974931 2.136428 4.303887 3.754711 6.027767 4.752784 3.836381 3.808753 4.478784 1.105452 5.630879 4.863335 4.785636 3.217498 4.298128 4.698413 5.155592 5.249395 1.820779 1.804903 0.000000 5.995873 4.879596 4.575913 3.650336 4.487916 2.050097 7.377194 9.138500 9.433202 5.295608 4.726279 6.627717 5.944804 1.099891 8.648848 4.852599 4.735341 3.754225 5.309589 6.622656 7.343283 6.315708 6.459344 6.352819 0.000000 6.504353 4.658686 3.097848 2.965192 4.102897 2.138418 7.709393 9.652670 9.533087 5.969135 5.193734 7.287671 5.394331 1.104041 8.981355 5.839211 5.166322 4.477228 5.870112 7.354720 8.137218 5.459295 6.085718 5.876137 1.811562 0.000000 5.805298 3.818468 3.707815 3.066360 4.481488 2.141291 7.714299 9.753030 9.708977 5.673299 4.179491 7.146923 5.759860 1.105148 9.082879 5.417253 5.128355 3.481613 4.586585 7.403247 7.814894 6.043765 6.523069 5.929420 1.810504 1.808046 0.000000 4.857328 6.627921 7.857598 6.570701 5.059233 7.328372 2.406646 3.243922 1.016858 4.665665 6.357540 3.883239 4.085598 8.798876 2.087708 5.712680 4.621179 6.810555 7.137657 4.376168 4.295172 4.723177 3.235325 3.973042 9.190558 9.138791 9.299743 0.000000 6.109439 8.250827 9.441196 8.103394 6.495491 8.659272 3.221614 2.610824 1.015875 5.650814 7.754335 4.478643 5.666732 10.122892 2.065896 6.566930 5.747952 8.112292 8.508891 4.691878 4.683886 6.278191 4.691913 5.683592 10.383947 10.477408 10.703390 1.766916 0.000000 C6H14NO4PS3 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 0 277.23726099999993 AuxInfo=1/0/N:12,10,11,15,9,8,7,2,1;13,14,5,6,4,3/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:29SS1S1POOOO1NCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1;s1s2;s7s10;s5;s6;s7s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6128026 0.1831510 0.1683163 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= 9045 NPrTT= 42548 LenC2= 7636 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.31D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2126.66608034128 -2126.67294888206 -0.006868540786 -2126.73507623725 -0.062127355181 -2124.22826709044 2.506809146801 -2126.87683584971 -2.648568759268 -2126.99177169123 -0.114935841519 -2127.06322006355 -0.071448372315 -2127.07876455385 -0.015544490305 -2127.08279405720 -0.004029503351 -2127.08317316637 -0.000379109171 -2127.08318728558 -0.000014119208 -2127.08318953912 -0.000002253540 -2127.08341011369 -0.000220574565 -2127.08341013444 -0.000000020756 -2127.08341016071 -0.000000026263 -2127.08341066063 -0.000000499924 -2127.08341069332 -0.000000032690 -2127.08341069612 -0.000000002796 -2127.08341069628 -0.000000000167 -2127.08341069640 -0.000000000119 -2127.08341069635 0.000000000047 -2127.08341070 21 2.120089846481e+03 -8.188663678185e+03 2.364982581782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 3.59D+02 6.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 1.71D+02 2.32D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 9.65D-01 1.61D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 9.63D-04 2.94D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 2.11D-07 6.73D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 1.38D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 1.90D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.216 19.329 161.508 4.074 4.588 137.878 370.842 83.463 324.572 36.543 -5.673 286.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.600S 2017-04-27T08:47:25.000+02:00 -88.10910 -88.08945 -88.07471 -76.50242 -18.81358 -18.81007 -18.80400 -18.74931 -14.03286 -10.05310 -9.96603 -9.96579 -9.96357 -9.95629 -9.93190 -7.70920 -7.69015 -7.67522 -6.47311 -5.73270 -5.72787 -5.71859 -5.71367 -5.70873 -5.70164 -5.69900 -5.68816 -5.68736 -4.68987 -4.68913 -4.68839 -1.00994 -0.97507 -0.94348 -0.92961 -0.84409 -0.75604 -0.72387 -0.70111 -0.65374 -0.65320 -0.63203 -0.59707 -0.56292 -0.53293 -0.52393 -0.51177 -0.47113 -0.46328 -0.44388 -0.44166 -0.43004 -0.41374 -0.41228 -0.40595 -0.39831 -0.39333 -0.38895 -0.37647 -0.36361 -0.36224 -0.35102 -0.32867 -0.32013 -0.31300 -0.30147 -0.28536 -0.26463 -0.25775 -0.25264 -0.24166 -0.23733 -0.23167 -0.22493 -0.22133 -0.19848 -0.11187 -0.04974 -0.04143 -0.02961 -0.01072 -0.00396 0.00552 0.01925 0.04010 0.06202 0.07046 0.08059 0.09786 0.10282 0.10440 0.11040 0.11943 0.13925 0.14960 0.15956 0.16388 0.16473 0.16523 0.17620 0.17707 0.18907 0.19093 0.21796 0.22065 0.23162 0.23691 0.25038 0.25309 0.26423 0.27876 0.27894 0.28288 0.30200 0.30635 0.31485 0.33640 0.34941 0.35799 0.37563 0.39455 0.40649 0.42935 0.43797 0.45768 0.47592 0.47873 0.48797 0.49196 0.50861 0.52766 0.54539 0.55918 0.56475 0.58424 0.58731 0.59427 0.62047 0.62839 0.64353 0.65013 0.68595 0.70517 0.72621 0.72986 0.74767 0.77773 0.79727 0.80641 0.81761 0.82205 0.83448 0.87150 0.87638 0.89319 0.90232 0.91836 0.92658 0.94815 0.96562 0.98291 1.01287 1.02646 1.05371 1.07238 1.08210 1.08838 1.09218 1.10526 1.13524 1.15483 1.19774 1.24346 1.33345 1.35196 1.51392 1.59112 1.64160 1.71995 4.58838 4.60783 4.70733 5.10233 5.10830 5.11948 5.12810 5.14160 5.15025 5.17055 5.21304 5.24880 6.20607 7.25633 7.27084 7.43204 22.33670 22.46750 22.47932 22.49190 22.51333 22.62502 31.43266 41.40673 41.46690 41.50256 41.52454 166.56584 191.45211 191.47766 191.66832 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 29 S S S P O O O O N C C C C C C H H H H H H H H H H H H H H 0.226078 0.058267 -0.220887 0.612312 -0.471262 -0.474921 -0.297890 -0.279428 -0.618448 -0.685900 -0.850099 -0.222336 -0.477633 -0.481286 0.306581 0.256216 0.340153 0.323915 0.319121 0.245414 0.239593 0.240987 0.255468 0.245099 0.247004 0.251471 0.234773 0.335333 0.342306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S P O O O O N C C C C C C 0.226078 0.058267 -0.220887 0.612312 -0.471262 -0.474921 -0.297890 -0.279428 0.059191 -0.089531 -0.207063 0.262671 0.263921 0.251962 0.306581 0.00000 -1.11208477e-01 1.83844099e-01 4.99656673e-02 2.10216238e+02 1.93288265e+01 1.61507635e+02 4.07446464e+00 4.58773376e+00 1.37877929e+02 -8.4503 -0.0018 -0.0014 -0.0007 3.3516 6.0869 14.8555 19.2499 28.0218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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|A|A|A 14.7847 18.8109 27.9844 37.3802 54.7670 59.7102 72.8552 87.0924 99.9909 106.5101 118.3661 128.8525 147.8927 155.7659 173.1892 187.0517 211.0160 215.0137 240.5158 269.6548 299.2485 342.0832 357.5577 386.8827 422.6328 452.4804 499.0806 511.2335 528.1646 566.2525 608.2174 618.9310 651.2298 656.2341 685.0785 703.9005 767.8088 807.3076 917.7005 950.1756 969.4081 980.9242 1011.0930 1057.3336 1082.6107 1116.6539 1118.5498 1127.9610 1139.2505 1160.6810 1189.5271 1214.4630 1228.2645 1292.0957 1316.7354 1378.9288 1389.3884 1424.8821 1430.3723 1450.8997 1453.3679 1456.3724 1464.3867 1470.1478 1470.4385 1588.5439 1689.7976 2981.7568 2985.6043 3002.3676 3023.5135 3043.5951 3065.3861 3086.5660 3088.2819 3107.7026 3132.3365 3133.3044 3133.9146 3558.9176 3716.4358 8.8495 6.8556 5.8002 6.2017 3.9129 3.8959 3.2520 2.8863 4.7703 1.3970 1.3494 4.0077 5.0510 4.7551 5.3338 4.2361 4.4250 3.0692 3.8714 4.7232 6.0969 4.9437 6.9978 8.2815 3.5208 3.0158 1.2043 1.0540 13.2387 8.1222 3.7239 5.6882 11.1475 9.1204 12.1979 10.8494 2.4743 1.6261 2.2426 11.0992 2.5120 10.9097 2.0845 2.0184 2.7252 1.2412 1.2509 1.2913 1.2968 1.0410 1.1404 1.1009 1.1947 2.0641 1.3382 1.6043 1.0756 1.1180 1.1152 1.0638 1.0488 1.0802 1.0505 1.0597 1.0728 1.2108 7.5121 1.0298 1.0300 1.0568 1.0596 1.0554 1.1069 1.1056 1.1052 1.1070 1.1032 1.1026 1.1098 1.0445 1.1058 0.0011 0.0014 0.0027 0.0051 0.0069 0.0082 0.0102 0.0129 0.0281 0.0093 0.0111 0.0392 0.0651 0.0680 0.0943 0.0873 0.1161 0.0836 0.1319 0.2023 0.3217 0.3409 0.5271 0.7303 0.3705 0.3638 0.1767 0.1623 2.1759 1.5344 0.8117 1.2838 2.7854 2.3141 3.3730 3.1672 0.8594 0.6244 1.1128 5.9040 1.3908 6.1849 1.2555 1.3295 1.8819 0.9119 0.9221 0.9679 0.9916 0.8263 0.9507 0.9567 1.0619 2.0304 1.3670 1.7973 1.2233 1.3373 1.3444 1.3194 1.3053 1.3499 1.3272 1.3494 1.3667 1.8003 12.6380 5.3945 5.4096 5.6129 5.7070 5.7603 6.1280 6.2059 6.2102 6.2990 6.3772 6.3781 6.4219 7.7950 8.9987 1.5802 0.8328 1.8701 0.7532 7.3912 0.7437 1.7357 2.3241 1.4359 1.4218 1.2077 4.1362 4.2001 8.7581 2.2773 3.9816 4.6269 13.7150 7.4200 4.7779 5.3061 6.0845 22.8472 25.7225 6.4093 3.7220 271.1683 1.4611 203.3872 21.4855 2.3848 2.7314 50.2288 55.2492 163.0783 31.1558 20.5579 17.0868 32.7788 237.6905 76.3073 20.7325 56.1882 18.5185 75.3630 0.1153 0.2759 1.0305 0.0266 1.5030 5.1811 34.8381 5.3163 378.7768 76.5611 45.2901 13.2947 7.8993 2.6216 8.2312 15.0882 15.1660 11.9864 11.8913 28.5743 110.9248 378.6353 38.3657 40.9390 13.3333 35.4224 4.7934 14.7848 14.6697 25.4216 9.5332 7.9454 6.1425 2.2206 53.6345 55.4134 16 16 16 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.12 0.07 0.06 -0.03 -0.02 -0.12 0.08 -0.04 -0.07 0.02 -0.01 -0.11 -0.06 0.04 -0.06 0.04 -0.03 0.02 -0.11 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