Gaussian 09 GINC-KIMIK2020 CBGUSER 000170509 EM64L-G09RevD.01 6-Sep-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 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12858.inp" -scrdir="/scratch/" chk=000170509.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 000170509 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 12 12 12 13 14 14 14 15 15 15 16 16 16 10 12 11 14 10 11 8 13 7 9 10 8 17 11 13 18 15 19 20 23 16 21 22 24 25 26 27 28 29 1.3682 1.4317 1.3689 1.4317 1.2381 1.2391 1.3518 1.352 1.3905 1.3905 1.4544 1.3856 1.0849 1.4526 1.3856 1.0847 1.5138 1.0955 1.0955 1.0851 1.5139 1.0955 1.0955 1.0935 1.0951 1.0951 1.0934 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 8 7 7 9 6 6 8 5 5 7 6 6 13 1 1 3 2 2 4 1 1 1 15 15 19 5 5 9 2 2 2 16 16 21 12 12 12 24 24 25 14 14 14 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 13 9 10 10 8 17 17 7 11 11 13 18 18 3 6 6 4 8 8 15 19 20 19 20 20 9 23 23 16 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 116.8621 116.9345 116.3661 119.7358 120.1661 120.0981 117.9002 122.3059 119.7939 124.0503 115.6701 120.2795 117.9077 122.1419 119.9503 123.9886 111.5701 124.4413 123.8446 111.642 124.5133 109.0038 109.3779 109.3753 109.8373 109.8351 109.3959 124.0398 115.1557 120.8045 109.0104 109.3728 109.3764 109.836 109.8366 109.3932 110.9654 110.594 110.5991 108.8526 108.8548 106.8607 110.9626 110.5941 110.5984 108.8506 108.8538 106.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 12 12 10 10 10 14 14 11 11 11 13 13 8 8 9 9 10 10 7 7 10 10 7 7 9 9 6 6 17 17 5 5 7 7 6 6 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 12 12 12 11 11 14 14 14 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 6 15 19 20 4 8 16 21 22 7 11 9 23 8 17 8 17 13 18 13 18 1 3 1 3 5 11 5 11 2 4 2 4 5 23 5 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -0.003 -179.9471 -179.995 -59.8891 59.9034 -0.0019 -179.9442 -179.9969 -59.8917 59.8951 0.0151 -179.9475 -0.0184 179.9951 0.0008 179.9807 -179.9859 -0.006 -0.0038 -179.9971 179.9829 -0.0104 -0.0741 179.9822 179.9393 -0.0045 -0.0067 179.9542 -179.9872 -0.0263 -0.0978 179.9603 179.9381 -0.0038 0.0132 179.999 -179.9933 -0.0076 -179.9958 -59.0887 59.0911 60.1822 -178.9108 -60.731 -60.1783 60.7287 178.9085 -179.9946 -59.0919 59.0958 60.1865 -178.9108 -60.7232 -60.1708 60.7318 178.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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= 7503 NPrTT= 38601 LenC2= 6501 LenP2D= 21249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00583 0.01272 0.01273 0.01369 0.01393 0.01625 0.01946 0.01985 0.02103 0.02112 0.02221 0.02243 0.02250 0.02275 0.02294 0.02311 0.04170 0.05456 0.05500 0.05533 0.05567 0.05690 0.05818 0.05828 0.05885 0.10124 0.11342 0.13540 0.13564 0.15500 0.15642 0.16000 0.16000 0.16000 0.16000 0.16002 0.16039 0.16210 0.18490 0.21916 0.22281 0.22486 0.23379 0.24434 0.24689 0.25000 0.25000 0.25000 0.25048 0.25767 0.26112 0.30104 0.30966 0.31838 0.34084 0.34183 0.34185 0.34191 0.34231 0.34232 0.34239 0.34417 0.34458 0.34623 0.35414 0.35429 0.35720 0.37797 0.40630 0.40889 0.43829 0.45485 0.47476 0.48603 0.51241 0.51358 0.53882 0.55020 0.87263 0.88302 RFO step: Lambda=-1.02888147D-06. 1 2 3 0.00164548 0.00000260 0.00000000 0.00000209 0.00000186 0.00000186 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.62585 2.83183 2.60911 2.83189 2.37259 2.37931 2.58580 2.57670 2.67093 2.67664 2.83149 2.67688 2.06360 2.84809 2.66992 2.06726 2.87994 2.08803 2.08803 2.06978 2.88026 2.08853 2.08853 2.08847 2.08445 2.08445 2.08881 2.08426 2.08426 2.02652 2.01811 2.04545 2.07219 2.14175 2.06924 2.06817 2.12329 2.09173 2.15424 2.08160 2.04735 2.06994 2.09067 2.12258 2.15856 1.95180 2.17281 2.15990 1.97661 2.14668 1.86249 1.88523 1.88519 1.96943 1.96943 1.88855 2.15638 2.02017 2.10663 1.85755 1.88853 1.88850 1.96956 1.96957 1.88697 1.91335 1.93739 1.93739 1.89062 1.89062 1.89322 1.91557 1.93487 1.93487 1.89331 1.89331 1.89085 0.00161 3.13988 -3.14155 -1.01942 1.01952 0.00124 3.14030 -3.14158 -1.02027 1.02032 -0.00010 3.14147 0.00009 -3.14158 -0.00009 -3.14158 3.14147 -0.00002 0.00007 -3.14156 -3.14149 0.00006 0.00156 3.13980 -3.14007 -0.00183 0.00011 -3.14146 -3.14159 0.00003 0.00081 3.13990 -3.14080 -0.00171 -0.00007 -3.14159 3.14156 0.00005 -3.14157 -1.05355 1.05360 1.07375 -3.12142 -1.01428 -1.07374 1.01428 3.12142 -3.14155 -1.05034 1.05042 1.07281 -3.11916 -1.01840 -1.07277 1.01844 3.11920 -0.00014 -0.00017 -0.00003 -0.00014 0.00018 0.00013 0.00018 0.00006 0.00009 0.00002 0.00006 0.00012 0.00005 -0.00003 0.00011 0.00004 0.00006 0.00002 0.00001 0.00002 0.00005 0.00002 0.00002 0.00002 0.00006 0.00006 0.00003 0.00006 0.00006 0.00008 0.00001 -0.00004 -0.00007 0.00000 0.00007 0.00008 -0.00006 -0.00002 -0.00005 0.00004 0.00001 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00006 -0.00006 0.00004 0.00004 -0.00006 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00007 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00010 0.00010 0.00000 -0.00004 0.00004 -0.00007 0.00007 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00010 -0.00010 0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00007 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00123 0.00018 -0.00128 0.00007 0.00001 0.00027 0.00000 0.00014 0.00001 -0.00002 0.00004 0.00008 -0.00008 0.00016 0.00001 0.00029 0.00009 0.00008 0.00004 0.00031 0.00009 0.00009 -0.00009 0.00011 0.00011 -0.00008 0.00010 0.00010 0.00051 0.00044 0.00002 -0.00011 -0.00004 0.00015 0.00017 -0.00015 -0.00001 -0.00014 0.00016 -0.00002 0.00005 0.00019 -0.00025 0.00009 -0.00002 -0.00007 0.00003 0.00008 -0.00012 0.00015 0.00041 0.00044 -0.00037 -0.00037 -0.00019 0.00002 -0.00007 0.00005 0.00018 0.00043 0.00046 -0.00039 -0.00039 -0.00021 -0.00017 0.00016 0.00016 0.00009 0.00008 -0.00031 -0.00017 0.00017 0.00017 0.00006 0.00006 -0.00030 -0.00150 0.00156 0.00000 -0.00012 0.00012 -0.00132 0.00132 0.00001 -0.00011 0.00012 0.00011 0.00014 -0.00009 -0.00004 0.00007 -0.00004 0.00012 0.00001 -0.00005 -0.00001 -0.00009 -0.00005 -0.00156 0.00152 -0.00152 0.00156 -0.00010 -0.00013 0.00000 -0.00002 -0.00125 0.00136 -0.00123 0.00139 0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00011 -0.00041 -0.00032 -0.00050 0.00040 0.00049 0.00031 -0.00002 0.00005 -0.00009 -0.00044 -0.00036 -0.00051 0.00043 0.00050 0.00035 -0.00030 0.00017 -0.00020 0.00027 0.00012 0.00010 0.00014 0.00007 0.00005 -0.00005 0.00011 0.00017 0.00007 -0.00013 0.00007 0.00009 -0.00001 -0.00002 -0.00002 0.00000 -0.00007 -0.00002 -0.00002 0.00012 0.00009 0.00009 0.00014 0.00009 0.00009 0.00003 -0.00021 -0.00019 -0.00023 0.00003 0.00020 0.00024 -0.00019 -0.00005 -0.00007 -0.00004 0.00012 0.00008 0.00015 -0.00024 -0.00020 0.00021 -0.00001 -0.00009 -0.00007 0.00016 0.00022 0.00014 0.00015 -0.00039 -0.00039 0.00031 0.00018 -0.00031 0.00014 0.00018 0.00017 0.00017 -0.00041 -0.00041 0.00034 0.00037 -0.00015 -0.00015 0.00014 0.00014 -0.00034 0.00034 -0.00015 -0.00015 0.00012 0.00012 -0.00029 -0.00032 0.00033 -0.00001 -0.00027 0.00025 0.00029 -0.00027 0.00000 -0.00029 0.00029 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00029 0.00036 -0.00029 0.00036 0.00002 0.00001 0.00001 0.00000 0.00032 -0.00023 0.00033 -0.00022 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00032 -0.00032 -0.00010 0.00022 -0.00042 0.00010 0.00041 -0.00022 0.00000 0.00028 -0.00029 -0.00010 0.00019 -0.00038 0.00009 0.00037 -0.00019 -0.00031 -0.00106 -0.00002 -0.00101 0.00019 0.00011 0.00041 0.00007 0.00019 -0.00004 0.00009 0.00022 0.00015 -0.00021 0.00024 0.00010 0.00029 0.00007 0.00007 0.00004 0.00024 0.00007 0.00007 0.00002 0.00020 0.00020 0.00006 0.00019 0.00019 0.00053 0.00023 -0.00018 -0.00035 -0.00001 0.00035 0.00041 -0.00034 -0.00007 -0.00021 0.00012 0.00010 0.00014 0.00035 -0.00048 -0.00011 0.00019 -0.00008 -0.00006 0.00001 0.00005 0.00036 0.00055 0.00059 -0.00075 -0.00076 0.00012 0.00019 -0.00038 0.00018 0.00035 0.00060 0.00063 -0.00079 -0.00080 0.00013 0.00019 0.00001 0.00000 0.00023 0.00023 -0.00066 0.00017 0.00003 0.00003 0.00018 0.00018 -0.00059 -0.00181 0.00189 -0.00001 -0.00039 0.00036 -0.00103 0.00105 0.00000 -0.00041 0.00041 0.00009 0.00013 -0.00009 -0.00001 0.00008 -0.00002 0.00012 0.00002 -0.00008 -0.00002 -0.00012 -0.00006 -0.00185 0.00188 -0.00181 0.00193 -0.00009 -0.00012 0.00001 -0.00002 -0.00093 0.00113 -0.00089 0.00117 0.00009 0.00000 0.00003 -0.00006 -0.00003 0.00039 -0.00044 -0.00051 -0.00009 -0.00092 0.00050 0.00091 0.00009 -0.00002 0.00033 -0.00038 -0.00053 -0.00018 -0.00089 0.00052 0.00087 0.00016 2.62554 2.83078 2.60908 2.83088 2.37278 2.37942 2.58620 2.57677 2.67112 2.67661 2.83158 2.67710 2.06375 2.84788 2.67016 2.06736 2.88022 2.08810 2.08810 2.06982 2.88050 2.08861 2.08861 2.08849 2.08465 2.08465 2.08888 2.08445 2.08445 2.02706 2.01835 2.04528 2.07185 2.14175 2.06959 2.06858 2.12295 2.09166 2.15402 2.08171 2.04745 2.07007 2.09102 2.12210 2.15846 1.95199 2.17274 2.15984 1.97662 2.14673 1.86286 1.88578 1.88578 1.96868 1.96867 1.88867 2.15658 2.01979 2.10682 1.85791 1.88913 1.88912 1.96877 1.96877 1.88710 1.91354 1.93740 1.93740 1.89085 1.89085 1.89257 1.91574 1.93489 1.93489 1.89350 1.89350 1.89026 -0.00020 -3.14141 -3.14155 -1.01980 1.01989 0.00020 3.14134 -3.14157 -1.02068 1.02072 -0.00001 -3.14159 -0.00001 -3.14159 -0.00001 3.14158 -3.14159 0.00000 -0.00001 -3.14159 3.14157 -0.00001 -0.00030 -3.14150 3.14131 0.00010 0.00002 -3.14159 -3.14157 0.00000 -0.00011 3.14103 3.14149 -0.00055 0.00002 -3.14159 -3.14159 -0.00001 3.14159 -1.05316 1.05316 1.07324 -3.12152 -1.01519 -1.07324 1.01519 3.12151 -3.14158 -1.05001 1.05004 1.07228 -3.11934 -1.01929 -1.07225 1.01931 3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000056 0.006420 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580605e-06 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 R29 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 12 12 12 13 14 14 14 15 15 15 16 16 16 10 12 11 14 10 11 8 13 7 9 10 8 17 11 13 18 15 19 20 23 16 21 22 24 25 26 27 28 29 1.3895 1.4985 1.3807 1.4986 1.2555 1.2591 1.3683 1.3635 1.4134 1.4164 1.4984 1.4165 1.092 1.5071 1.4129 1.0939 1.524 1.1049 1.1049 1.0953 1.5242 1.1052 1.1052 1.1052 1.103 1.103 1.1054 1.1029 1.1029 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 8 7 7 9 6 6 8 5 5 7 6 6 13 1 1 3 2 2 4 1 1 1 15 15 19 5 5 9 2 2 2 16 16 21 12 12 12 24 24 25 14 14 14 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 13 9 10 10 8 17 17 7 11 11 13 18 18 3 6 6 4 8 8 15 19 20 19 20 20 9 23 23 16 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 116.1112 115.6293 117.1958 118.7279 122.7133 118.5588 118.4974 121.6554 119.8472 123.4287 119.2666 117.3047 118.5986 119.7865 121.6149 123.6767 111.83 124.493 123.753 113.2512 122.9956 106.7129 108.0158 108.0137 112.8399 112.8402 108.2058 123.5515 115.7473 120.7012 106.4299 108.2047 108.2028 112.8474 112.8478 108.1154 109.6267 111.0042 111.0043 108.3244 108.3246 108.4737 109.7539 110.8598 110.8598 108.4789 108.4788 108.3377 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 12 12 10 10 10 14 14 11 11 11 13 13 8 8 9 9 10 10 7 7 10 10 7 7 9 9 6 6 17 17 5 5 7 7 6 6 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 10 10 12 12 12 11 11 14 14 14 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 6 15 19 20 4 8 16 21 22 7 11 9 23 8 17 8 17 13 18 13 18 1 3 1 3 5 11 5 11 2 4 2 4 5 23 5 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 0.0922 -180.098 -179.9973 -58.4083 58.4144 0.0709 179.9258 -179.9991 -58.4574 58.4599 -0.0059 -180.0071 0.0049 -179.9994 -0.0052 180.0007 -180.0068 -0.001 0.0043 -179.9983 180.0059 0.0033 0.0892 -180.1029 180.0875 -0.1046 0.0062 -179.9927 -179.9996 0.0016 0.0466 179.9029 180.0455 -0.0982 -0.0043 -179.9998 -180.0016 0.0029 180.0015 -60.3639 60.3666 61.5211 -178.8443 -58.1138 -61.5207 58.114 178.8444 -179.9978 -60.1803 60.1848 61.4676 -178.7149 -58.3498 -61.4653 58.3522 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223361 0.000000 2.301971 7.093493 0.000000 4.883519 2.301863 6.413835 0.000000 4.920526 2.543639 5.053847 3.538929 0.000000 2.334622 4.709535 2.384366 4.244294 2.795306 0.000000 2.657086 3.626411 3.617317 2.858741 2.417614 1.390512 0.000000 4.042620 2.334673 4.760519 2.384355 1.351806 2.378360 1.385613 0.000000 3.629786 4.829840 2.857771 5.007835 2.417606 1.390517 2.405230 2.728639 0.000000 1.368215 6.044663 1.238149 5.201672 4.249710 1.454405 2.466036 3.719104 2.465198 0.000000 4.945919 1.368889 6.058629 1.239096 2.374608 3.719241 2.461664 1.452622 4.180672 4.927578 0.000000 1.431704 7.624923 2.718857 6.138293 6.336307 3.662957 4.086767 5.472329 4.842319 2.385793 6.322218 0.000000 4.710025 3.895109 4.238507 4.672721 1.351962 2.378431 2.728787 2.297491 1.385583 3.718609 3.607955 6.032475 0.000000 7.315175 1.431681 8.404287 2.718772 3.973002 6.033280 4.840010 3.662996 6.248499 7.301597 2.387268 8.667550 5.323209 0.000000 2.398547 7.987214 4.207135 6.156742 7.142162 4.718890 4.745277 6.075949 6.028081 3.674082 6.625729 1.513843 7.079432 8.836690 0.000000 8.606122 2.398650 9.460964 4.207099 4.633933 7.078228 6.024848 4.719047 7.040649 8.436949 3.675314 9.994718 5.911640 1.513872 10.262575 0.000000 2.332024 4.011918 3.959600 2.567265 3.382422 2.173245 1.084897 2.142614 3.404218 2.722548 2.675484 3.660077 3.812670 5.007543 4.002808 6.350243 0.000000 4.052373 5.866717 2.609774 6.083655 3.383454 2.171430 3.403044 3.812467 1.084732 2.718298 5.263827 5.050487 2.144111 7.293341 6.392021 8.014348 4.327189 0.000000 2.071386 8.139411 2.693941 6.755353 6.712687 4.004503 4.588323 5.948179 5.047721 2.667712 6.872027 1.095480 6.293596 9.222169 2.148801 10.513053 4.273467 5.118484 0.000000 2.071372 8.138739 2.694068 6.755801 6.711830 4.003973 4.588013 5.947645 5.046821 2.667785 6.871917 1.095506 6.292637 9.221530 2.148792 10.511986 4.273700 5.117491 1.788100 0.000000 7.381150 2.071306 8.619673 2.693842 4.478520 6.295491 5.046188 4.004488 6.632499 7.483699 2.669258 8.683842 5.807974 1.095486 8.744173 2.148814 5.075803 7.688451 9.173991 9.346185 0.000000 7.379615 2.071390 8.618887 2.693920 4.478523 6.294724 5.045291 4.003998 6.632103 7.482773 2.669361 8.682014 5.807967 1.095538 8.741877 2.148861 5.074693 7.688100 9.344900 9.171783 1.788102 0.000000 5.704763 4.446877 4.937975 5.580736 2.062105 3.374585 3.813077 3.261264 2.153374 4.612776 4.436209 6.976804 1.085052 5.827476 8.093473 6.163430 4.896260 2.482814 7.176498 7.175387 6.377718 6.377987 0.000000 3.355946 9.080201 4.838877 7.225616 8.196473 5.689905 5.814521 7.157295 6.949087 4.522255 7.717979 2.161460 8.065945 9.916380 1.093450 11.349507 5.095100 7.209644 2.498409 2.498364 9.805108 9.802687 9.054200 0.000000 2.655550 7.685510 4.631855 5.772682 7.041337 4.815535 4.653238 5.911117 6.153973 3.955391 6.328336 2.158054 7.101679 8.455265 1.095096 9.899637 3.823755 6.616170 3.062930 2.497221 8.425679 8.234501 8.138150 1.780094 0.000000 2.655637 7.686255 4.631878 5.772188 7.042214 4.816055 4.653606 5.911707 6.154792 3.955434 6.328496 2.158104 7.102603 8.455980 1.095077 9.900788 3.823548 6.617025 2.497322 3.062960 8.237432 8.423820 8.139205 1.780102 1.759000 0.000000 9.466623 3.355978 10.449471 4.838739 5.702125 8.065454 6.946292 5.689985 8.097320 9.389773 4.523620 10.826787 6.994039 2.161436 10.985274 1.093431 7.166790 9.085466 11.368122 11.367080 2.498395 2.498330 7.256669 12.060398 10.579757 10.580886 0.000000 8.758243 2.655704 9.453892 4.631843 4.548511 7.099467 6.150246 4.815748 6.935720 8.488072 3.956393 10.161243 5.745473 2.158072 10.518755 1.095083 6.576068 7.859029 10.724431 10.575536 3.062935 2.497302 5.889744 11.607139 10.111170 10.264330 1.780046 0.000000 8.759633 2.655763 9.454755 4.631845 4.548697 7.100292 6.151101 4.816295 6.936278 8.489019 3.956425 10.162890 5.745679 2.158061 10.520715 1.094996 6.577012 7.859559 10.578394 10.724807 2.497231 3.062948 5.889674 11.609232 10.265012 10.114496 1.780011 1.759002 0.000000 1.0405992 0.2403697 0.1962266 -10.04085 -10.02737 -9.96108 -9.95988 -9.94989 -9.94954 -9.94882 -9.93515 -9.93281 -9.89664 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81976 -18.80227 -18.77206 -18.76107 -14.01661 -10.04085 -10.02737 -9.96108 -9.95988 -9.94989 -9.94954 -9.94882 -9.93515 -9.93281 -9.89664 -9.88624 -1.04141 -1.02721 -0.95761 -0.94453 -0.90000 -0.78132 -0.74075 -0.71954 -0.70477 -0.64381 -0.62531 -0.59247 -0.57075 -0.54163 -0.51653 -0.50682 -0.47125 -0.45931 -0.45083 -0.44701 -0.43417 -0.41438 -0.40876 -0.40847 -0.39923 -0.39196 -0.36612 -0.36361 -0.36025 -0.35996 -0.35082 -0.34412 -0.32951 -0.31769 -0.30937 -0.29402 -0.28084 -0.27200 -0.26231 -0.25513 -0.24381 -0.23990 -0.21204 -0.11593 -0.09103 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7.072441 1.104936 6.408893 9.448010 2.202430 10.751678 4.469138 5.106107 0.000000 2.119104 8.371928 2.700636 6.898006 6.867154 4.088887 4.751026 6.137645 5.117093 2.701636 7.073549 1.104937 6.410754 9.449772 2.202434 10.753804 4.469428 5.107723 1.790155 0.000000 7.486015 2.121805 8.763855 2.683836 4.689100 6.395267 5.086876 4.095883 6.799786 7.605022 2.691332 8.851481 6.025254 1.105203 8.856183 2.202881 5.042797 7.878176 9.332946 9.504641 0.000000 7.487669 2.121780 8.765636 2.684709 4.689918 6.396494 5.087890 4.096645 6.801049 7.606320 2.691320 8.853592 6.026324 1.105204 8.858505 2.202886 5.043682 7.879535 9.505139 9.336744 1.789564 0.000000 5.817182 4.671874 4.992737 5.698109 2.087190 3.434926 3.866826 3.306153 2.185401 4.688362 4.567998 7.127511 1.095279 6.142217 8.236947 6.499642 4.957213 2.545544 7.276906 7.278977 6.652702 6.653746 0.000000 3.397436 9.304368 4.892175 7.372261 8.387368 5.789265 5.987317 7.371322 7.052587 4.579842 7.925887 2.162273 8.221860 10.107988 1.105168 11.554681 5.294878 7.242246 2.551681 2.551684 9.925085 9.927620 9.203136 0.000000 2.680040 7.902428 4.671629 5.918123 7.234504 4.899167 4.814542 6.122427 6.251017 3.997229 6.532351 2.178154 7.257876 8.639505 1.103042 10.095881 4.010770 6.647106 3.115829 2.550265 8.541326 8.353970 8.292567 1.790148 0.000000 2.680065 7.900714 4.670952 5.916847 7.232838 4.898307 4.813652 6.121096 6.249705 3.997223 6.531154 2.178155 7.256233 8.637579 1.103042 10.093619 4.010450 6.645863 2.550261 3.115834 8.349856 8.541759 8.290749 1.790150 1.790105 0.000000 9.646751 3.395414 10.675364 4.877626 5.944293 8.237716 7.042318 5.806527 8.339289 9.588979 4.566977 11.069915 7.270916 2.164189 11.166930 1.105352 7.192793 9.369994 11.598935 11.601116 2.553773 2.553764 7.604965 12.249870 10.762506 10.760157 0.000000 8.965063 2.670981 9.705246 4.654080 4.778123 7.289507 6.252140 4.915732 7.192233 8.711222 3.978606 10.433409 6.025873 2.176413 10.730670 1.102944 6.613275 8.167000 10.979677 10.835119 3.114857 2.549885 6.243346 11.829639 10.320769 10.472428 1.791958 0.000000 8.963695 2.671019 9.703659 4.653578 4.777350 7.288452 6.251332 4.915118 7.191066 8.710107 3.978626 10.431630 6.024835 2.176412 10.728760 1.102944 6.612612 8.165717 10.831062 10.980048 2.549864 3.114860 6.242269 11.827519 10.472906 10.316606 1.791957 1.788415 0.000000 0.9901290 0.2290387 0.1868986 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= 181 181 181 181 181 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 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= 7503 NPrTT= 38601 LenC2= 6458 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.32D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.304887258764 -781.402711609840 -0.097824351076 -781.462846768800 -0.060135158960 -781.002249414758 0.460597354042 -781.602003599748 -0.599754184991 -781.634460083874 -0.032456484126 -781.636627151068 -0.002167067194 -781.636758662269 -0.000131511201 -781.636797790813 -0.000039128544 -781.636802483487 -0.000004692674 -781.636796850182 0.000005633305 -781.636796875390 -0.000000025208 -781.636796956484 -0.000000081094 -781.636797012090 -0.000000055606 -781.636797018086 -0.000000005996 -781.636797018473 -0.000000000387 -781.636797018526 -0.000000000053 -781.636797018523 0.000000000003 -781.636797019 18 7.791759501857e+02 -3.936091027220e+03 1.321051863220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29443817e-01 -2.59380753e-01 -1.89382557e-03 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019641054 -0.009254838 0.000029437 -0.005131608 0.019429621 0.000003301 -0.021779177 0.016761785 0.000041768 -0.005078341 -0.029021337 0.000074880 0.002419258 0.015049492 0.000021147 -0.001798210 -0.006046151 0.000034064 -0.000718190 -0.013667705 0.000023578 0.005844864 0.011719200 0.000053999 -0.008248477 0.012613900 0.000011974 -0.002323805 -0.001229382 -0.000108741 0.014586989 -0.001851768 -0.000141369 -0.026615897 -0.011920985 -0.000014929 0.017460990 0.010847084 -0.000057258 0.021418071 -0.016099902 -0.000005102 0.009332622 -0.003632942 -0.000012959 -0.001822028 0.009891045 -0.000058996 -0.002078862 -0.003649865 -0.000003317 -0.006770083 0.001856368 0.000005576 -0.004301693 0.006120818 0.003462853 -0.004290815 0.006122015 -0.003448855 -0.002388946 -0.007472162 0.003674302 -0.002402415 -0.007452379 -0.003631734 0.001770238 0.007322064 0.000000238 -0.006305165 -0.001125168 -0.000002117 0.001191016 -0.002753160 -0.005727073 0.001189849 -0.002758200 0.005735843 0.004555485 -0.005017689 0.000001364 0.001316127 0.002590547 -0.005527486 0.001327149 0.002629695 0.005565611 0.029021337 0.008597370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.652092399845 -781.652202676898 -0.000110277052 -781.652201994677 0.000000682221 -781.652208805033 -0.000006810357 -781.652204888440 0.000003916593 -781.652209161405 -0.000004272964 -781.652209253070 -0.000000091665 -781.652209291343 -0.000000038273 -781.652209292381 -0.000000001038 -781.652209292693 -0.000000000312 -781.652209292731 -0.000000000038 -781.652209292741 -0.000000000010 -781.652209293 12 7.780498163926e+02 -3.891448278500e+03 1.299553371076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818622 -18.806917 -18.773297 -18.762238 -14.020656 -10.043884 -10.032520 -9.968558 -9.966948 -9.957413 -9.956025 -9.955387 -9.938783 -9.937391 -9.902537 -9.894061 -1.020431 -1.011301 -0.942680 -0.931412 -0.887765 -0.767659 -0.728183 -0.712401 -0.700811 -0.632283 -0.613739 -0.585718 -0.568530 -0.539145 -0.509550 -0.497649 -0.463445 -0.446717 -0.443711 -0.437640 -0.430420 -0.408893 -0.406882 -0.400404 -0.398696 -0.385976 -0.363493 -0.362376 -0.356334 -0.356121 -0.349781 -0.341719 -0.329227 -0.318667 -0.312970 -0.299745 -0.277202 -0.269801 -0.258759 -0.256394 -0.242914 -0.238764 -0.214382 -0.115900 -0.092749 -0.036694 0.008740 0.041785 0.052642 0.079930 0.088901 0.089045 0.099381 0.103880 0.108447 0.131531 0.142008 0.148271 0.153327 0.155994 0.162344 0.164003 0.167579 0.178058 0.181539 0.184131 0.188837 0.191217 0.196680 0.212752 0.229886 0.230163 0.241153 0.250356 0.263438 0.265044 0.267231 0.270253 0.272132 0.276805 0.278833 0.282910 0.295818 0.300453 0.310363 0.317352 0.319283 0.321965 0.340474 0.347644 0.366954 0.378012 0.378208 0.404438 0.409061 0.412360 0.417627 0.433052 0.445257 0.451168 0.468308 0.474786 0.491269 0.493567 0.498140 0.538198 0.556685 0.583919 0.601919 0.624534 0.634230 0.662204 0.672670 0.699375 0.722321 0.728825 0.748781 0.776322 0.778399 0.826960 0.829288 0.842607 0.847370 0.854960 0.863941 0.880265 0.905816 0.930894 0.936037 0.950429 0.974364 0.994146 1.019056 1.052073 1.057031 1.065154 1.069025 1.071936 1.080764 1.081335 1.103596 1.139447 1.154373 1.205032 1.232554 1.259864 1.265141 1.343566 1.389075 1.466889 1.647344 1.661747 1.742146 1.757627 22.267572 22.451286 22.478642 22.488543 22.493171 22.555768 22.606557 22.616315 22.628770 22.662776 22.735254 31.514714 41.500704 41.512645 41.541029 41.550261 29.115513 29.115207 29.117080 29.117192 22.045792 15.955834 15.955888 15.953668 15.959712 15.959615 15.953529 15.955135 15.953688 15.952670 15.956500 15.956520 2.485698 2.480164 2.809869 2.807728 1.844585 1.727048 1.685005 1.572595 1.569312 1.694039 1.636801 1.601606 1.616741 1.557436 1.784959 1.552043 1.505910 1.163336 1.520234 1.157661 1.806585 1.721671 1.746347 1.126048 2.266341 1.333808 1.536867 1.333952 1.403380 1.361469 1.241241 1.520158 1.217538 1.233279 2.080777 2.144314 1.521091 2.132801 1.668696 1.983482 2.458888 2.262532 2.127332 1.905075 1.779574 1.996600 2.218044 2.257294 2.275433 1.192833 1.861737 1.353600 1.142630 1.302601 1.186000 1.490990 1.388644 1.636527 1.394531 1.147991 1.738205 1.128084 1.274135 1.786736 1.161092 1.457934 1.169667 1.580765 1.575100 1.921492 2.226194 1.117220 1.589773 1.022588 1.409053 1.574872 1.448119 1.196972 1.454691 1.510140 1.766233 1.603566 1.769603 1.416128 1.244533 1.253843 1.778181 2.285904 1.755837 1.968823 2.391259 1.414662 2.351430 1.438025 2.327941 1.449705 2.755138 2.761204 2.615080 2.296572 2.167577 2.153396 2.743576 1.524990 2.147889 2.155235 2.759562 2.752937 2.873196 2.080302 2.055795 2.271878 2.305621 2.675655 2.368445 2.660201 2.489573 2.427362 2.521118 2.741522 2.567134 2.736324 2.722757 2.989023 2.941680 2.814070 2.759735 2.953785 3.002606 3.012172 2.777388 2.804303 2.887960 2.638957 2.456017 2.456803 2.643193 2.649746 2.650133 2.844810 2.704385 2.805656 2.838645 3.096250 2.939053 2.759800 2.659656 2.907746 3.366647 3.616139 5.085504 5.041346 5.389302 5.396268 57.411637 57.414358 57.406342 57.403946 57.404458 57.397310 57.384543 57.383861 57.390057 57.393779 57.386295 80.069047 105.849257 105.849141 105.840612 105.840543 7.780498163926D+02 PT1033.400S Wed Sep 6 11:05:26 2017 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.255834 -0.209930 -0.235823 -0.236232 0.062918 0.249363 -0.366835 -0.066710 -0.258927 0.193331 0.209504 -0.225546 -0.388057 -0.227259 -0.679981 -0.678380 0.316599 0.277330 0.228773 0.228747 0.223196 0.223162 0.257731 0.218491 0.232165 0.232181 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0.81390 0.76475 0.43714 0.91973 0.86999 0.78866 0.09551 -0.03573 0.23213 1.17441 0.81398 0.75760 0.56054 0.94513 0.93616 0.72420 0.07171 0.05750 0.21423 1.17459 0.81383 0.80258 0.23840 0.92191 0.79810 0.73539 0.07073 0.08456 0.17072 1.17459 0.81387 0.80313 0.23402 0.83539 0.88477 0.73499 0.06554 0.07307 0.16799 1.17445 0.81420 0.75179 0.60177 0.68690 0.90424 0.98034 0.05666 0.05424 0.19795 1.17442 0.81414 0.77026 0.50190 0.89499 0.94067 0.74791 0.13755 0.15731 0.22160 1.17445 0.81420 0.75133 0.60327 0.76850 0.82658 0.97805 0.02495 0.08865 0.19747 1.17421 0.81437 0.72600 0.68394 0.92956 0.85464 0.93870 0.20864 0.10937 0.23033 1.17421 0.81436 0.72632 0.68240 0.87230 0.91086 0.93865 0.13532 0.17955 0.23473 0.50361 0.18770 0.50744 0.22053 0.51259 0.25410 0.51260 0.25412 0.51271 0.25687 0.51272 0.25689 0.51501 0.23335 0.50688 0.27858 0.50834 0.25778 0.50834 0.25777 0.50731 0.28394 0.50839 0.25739 0.50839 0.25738 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.274760 -0.230707 -0.245866 -0.250519 0.040156 0.253236 -0.347533 -0.060439 -0.255462 0.189208 0.212647 -0.222549 -0.360753 -0.227451 -0.669753 -0.668722 0.308693 0.272033 0.233311 0.233275 0.230417 0.230388 0.251634 0.214547 0.233876 0.233884 0.208752 0.234226 0.234230 0.00000 -1.98058282e-01 -4.24453360e-01 3.23523825e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5034 -1.0789 0.0008 1.1905 -76.5305 -92.0252 -92.3979 5.9513 0.0065 -0.0051 10.4540 -5.0407 -5.4134 5.9513 0.0065 -0.0051 44.5918 40.4668 0.2845 -14.0257 -91.0193 0.0830 -2.1679 -0.7138 0.1365 0.0148 -5036.7136 -1323.1061 -115.2334 63.6012 0.2152 2.2194 -0.0860 0.1890 -0.0952 -1171.8884 -954.0761 -258.3565 -0.0883 0.1006 -17.5546 0 -781.6522093 3.477E-9 1.12E-4 7.7723203,-3.7476069,-4.0247134,4.4246444,0.0048549,-0.0037629 C01 [X(C11H13N1O4)] -0.1980583 -0.4244534 0.0003235 @ -0.000207016 0.000112205 -0.000109209 0.000087220 -0.000113564 -0.000082555 -0.000130821 0.000121112 -0.000149984 -0.000026938 -0.000124590 -0.000116036 0.000111307 0.000184122 -0.000031356 -0.000128276 0.000060304 -0.000108568 0.000007776 0.000067046 -0.000022340 0.000132972 -0.000224753 -0.000071096 -0.000047585 -0.000120333 -0.000014242 0.000115063 -0.000320771 0.000392953 0.000023184 0.000159196 0.000299708 0.000287513 0.000203406 -0.000010578 -0.000024291 0.000056581 0.000029664 -0.000309673 0.000113340 -0.000007363 -0.000182386 0.000015949 -0.000003353 0.000047300 -0.000152347 -0.000002173 -0.000027378 -0.000046037 0.000000573 0.000006777 0.000061288 -0.000002737 -0.000024975 -0.000049626 0.000030110 -0.000033087 -0.000056635 -0.000026847 0.000060444 0.000002798 0.000030865 0.000069155 -0.000000305 -0.000028369 0.000045156 0.000003833 0.000000149 -0.000017612 -0.000006535 0.000001116 0.000070817 -0.000036661 -0.000021934 0.000071266 -0.000036395 0.000022598 0.000025675 -0.000018492 0.000000445 -0.000000357 0.000072411 -0.000022145 -0.000001229 0.000073453 0.000022706 210.1219999999999 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170509 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13337.inp" -scrdir="/scratch/" chk=000170509-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 000170509 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000393 0.000114 0.005935 0.001876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.1928975149 186 436 186 59 59 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 0 210.1219999999999 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406806 0.000000 2.332796 7.283745 0.000000 4.960587 2.328797 6.486861 0.000000 5.056865 2.722163 5.137812 3.640153 0.000000 2.392557 4.844631 2.439693 4.262022 2.846486 0.000000 2.780738 3.699699 3.712977 2.849826 2.452470 1.413395 0.000000 4.196629 2.412607 4.871365 2.433832 1.368344 2.432037 1.416546 0.000000 3.697159 5.001404 2.894079 5.061078 2.446399 1.416419 2.434834 2.770060 0.000000 1.389542 6.220433 1.255521 5.260255 4.344121 1.498358 2.555738 3.831764 2.506092 0.000000 5.095330 1.380680 6.193583 1.259078 2.481985 3.795317 2.497353 1.507144 4.276971 5.053046 0.000000 1.498542 7.877924 2.761695 6.294490 6.531009 3.779024 4.278558 5.694800 4.952552 2.451397 6.545910 0.000000 4.824681 4.085658 4.304502 4.763119 1.363529 2.432747 2.772064 2.331741 1.412862 3.798218 3.719178 6.193480 0.000000 7.489536 1.498574 8.614341 2.745360 4.220642 6.193302 4.933463 3.790720 6.470209 7.488989 2.437606 8.906589 5.584163 0.000000 2.425224 8.199896 4.249123 6.290556 7.324159 4.804033 4.905636 6.279082 6.121505 3.718050 6.821872 1.523997 7.227325 9.019422 0.000000 8.795115 2.420925 9.690486 4.233442 4.864603 7.251086 6.117798 4.822328 7.278566 8.640779 3.702934 10.248698 6.179616 1.524167 10.458216 0.000000 2.470085 4.039360 4.068048 2.513653 3.424834 2.193218 1.092012 2.176884 3.439533 2.815799 2.680217 3.878503 3.863038 5.030712 4.190642 6.377377 0.000000 4.061252 6.063552 2.578351 6.137009 3.432720 2.177715 3.428767 3.863859 1.093948 2.701162 5.370858 5.083805 2.193930 7.542707 6.417565 8.295998 4.353120 0.000000 2.119132 8.370309 2.699466 6.896909 6.865399 4.087855 4.750122 6.136315 5.115490 2.701626 7.072442 1.104936 6.408894 9.448010 2.202430 10.751678 4.469138 5.106106 0.000000 2.119104 8.371929 2.700636 6.898006 6.867155 4.088887 4.751025 6.137644 5.117093 2.701636 7.073550 1.104937 6.410754 9.449772 2.202435 10.753804 4.469427 5.107723 1.790154 0.000000 7.486015 2.121805 8.763855 2.683835 4.689100 6.395267 5.086876 4.095884 6.799786 7.605021 2.691331 8.851481 6.025254 1.105204 8.856182 2.202881 5.042797 7.878176 9.332947 9.504640 0.000000 7.487669 2.121781 8.765636 2.684709 4.689918 6.396494 5.087891 4.096646 6.801049 7.606320 2.691320 8.853592 6.026324 1.105204 8.858505 2.202886 5.043682 7.879536 9.505139 9.336744 1.789565 0.000000 5.817182 4.671874 4.992736 5.698109 2.087189 3.434925 3.866825 3.306153 2.185401 4.688362 4.567998 7.127510 1.095279 6.142217 8.236946 6.499642 4.957213 2.545543 7.276905 7.278976 6.652702 6.653747 0.000000 3.397436 9.304368 4.892175 7.372261 8.387368 5.789264 5.987317 7.371322 7.052587 4.579842 7.925887 2.162273 8.221859 10.107988 1.105169 11.554680 5.294878 7.242246 2.551682 2.551684 9.925085 9.927620 9.203136 0.000000 2.680040 7.902428 4.671628 5.918123 7.234504 4.899166 4.814541 6.122426 6.251016 3.997228 6.532351 2.178154 7.257875 8.639504 1.103043 10.095880 4.010770 6.647105 3.115829 2.550265 8.541326 8.353969 8.292566 1.790149 0.000000 2.680064 7.900714 4.670951 5.916847 7.232838 4.898306 4.813652 6.121095 6.249704 3.997222 6.531154 2.178155 7.256232 8.637579 1.103041 10.093618 4.010450 6.645863 2.550261 3.115833 8.349855 8.541759 8.290748 1.790149 1.790105 0.000000 9.646751 3.395414 10.675364 4.877627 5.944293 8.237717 7.042319 5.806528 8.339290 9.588979 4.566977 11.069915 7.270916 2.164189 11.166931 1.105352 7.192794 9.369995 11.598935 11.601116 2.553774 2.553764 7.604966 12.249870 10.762506 10.760157 0.000000 8.965063 2.670980 9.705245 4.654079 4.778122 7.289507 6.252140 4.915732 7.192232 8.711222 3.978605 10.433409 6.025872 2.176413 10.730669 1.102945 6.613275 8.166999 10.979677 10.835118 3.114857 2.549884 6.243346 11.829639 10.320768 10.472427 1.791959 0.000000 8.963695 2.671018 9.703659 4.653578 4.777350 7.288452 6.251332 4.915119 7.191066 8.710107 3.978626 10.431630 6.024834 2.176413 10.728760 1.102944 6.612612 8.165717 10.831062 10.980047 2.549865 3.114860 6.242269 11.827518 10.472906 10.316605 1.791957 1.788414 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:15,16,12,14,9,13,7,6,8,10,11,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s1s3s6;s2s4s8;s1;s5s9;s2;s12;s14;s7;s9;s12;s12;s14;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9901291 0.2290387 0.1868986 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= 7503 NPrTT= 38601 LenC2= 6458 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.32D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.322618955264 -781.412054243817 -0.089435288553 -781.458635698488 -0.046581454671 -780.991442757790 0.467192940698 -781.620752276079 -0.629309518289 -781.649303797965 -0.028551521886 -781.652038323565 -0.002734525600 -781.652176622489 -0.000138298923 -781.652222968429 -0.000046345941 -781.652230000687 -0.000007032257 -781.652210435087 0.000019565600 -781.652210346435 0.000000088652 -781.652210555867 -0.000000209432 -781.652210593769 -0.000000037902 -781.652210617973 -0.000000024204 -781.652210618741 -0.000000000769 -781.652210618863 -0.000000000121 -781.652210618860 0.000000000003 -781.652210618880 -0.000000000019 -781.652210619 19 7.780497847785e+02 -3.891448239110e+03 1.299553346198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 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= 8.33D-15 1.11D-09 XBig12= 3.29D+02 9.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.16D+02 2.97D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 1.08D+00 9.18D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 5.94D-04 2.24D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.13D-07 3.12D-05. 13 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 9.64D-12 5.88D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 2.52D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.65D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.602 -1.875 155.035 0.002 0.032 75.079 322.736 -9.078 321.200 -0.019 0.123 116.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.500S Wed Sep 6 11:11:06 2017 -18.81862 -18.80692 -18.77330 -18.76224 -14.02066 -10.04389 -10.03252 -9.96856 -9.96695 -9.95741 -9.95603 -9.95539 -9.93878 -9.93739 -9.90253 -9.89406 -1.02043 -1.01130 -0.94268 -0.93141 -0.88777 -0.76766 -0.72818 -0.71240 -0.70081 -0.63228 -0.61374 -0.58572 -0.56853 -0.53915 -0.50955 -0.49765 -0.46344 -0.44672 -0.44371 -0.43764 -0.43042 -0.40889 -0.40688 -0.40040 -0.39870 -0.38598 -0.36349 -0.36238 -0.35633 -0.35612 -0.34978 -0.34172 -0.32923 -0.31867 -0.31297 -0.29975 -0.27720 -0.26980 -0.25876 -0.25639 -0.24292 -0.23876 -0.21438 -0.11590 -0.09275 -0.03669 0.00874 0.04178 0.05264 0.07993 0.08890 0.08904 0.09938 0.10388 0.10845 0.13153 0.14201 0.14827 0.15333 0.15600 0.16235 0.16400 0.16758 0.17806 0.18154 0.18413 0.18884 0.19122 0.19668 0.21275 0.22988 0.23016 0.24115 0.25036 0.26344 0.26504 0.26723 0.27025 0.27213 0.27680 0.27883 0.28291 0.29582 0.30046 0.31036 0.31735 0.31928 0.32197 0.34047 0.34765 0.36695 0.37801 0.37821 0.40444 0.40906 0.41236 0.41763 0.43305 0.44526 0.45117 0.46831 0.47479 0.49127 0.49356 0.49814 0.53820 0.55668 0.58392 0.60192 0.62454 0.63423 0.66220 0.67267 0.69938 0.72232 0.72883 0.74878 0.77632 0.77840 0.82696 0.82929 0.84261 0.84737 0.85496 0.86394 0.88026 0.90582 0.93090 0.93604 0.95043 0.97436 0.99415 1.01905 1.05207 1.05703 1.06515 1.06903 1.07194 1.08076 1.08134 1.10360 1.13945 1.15437 1.20504 1.23255 1.25986 1.26514 1.34357 1.38908 1.46689 1.64734 1.66174 1.74214 1.75763 22.26757 22.45128 22.47864 22.48854 22.49317 22.55577 22.60656 22.61632 22.62877 22.66278 22.73525 31.51471 41.50070 41.51265 41.54103 41.55026 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.274767 -0.230715 -0.245862 -0.250511 0.040164 0.253257 -0.347585 -0.060438 -0.255451 0.189204 0.212642 -0.222551 -0.360745 -0.227451 -0.669739 -0.668718 0.308710 0.272031 0.233309 0.233274 0.230418 0.230390 0.251632 0.214545 0.233872 0.233881 0.208750 0.234224 0.234229 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 16 O O O O N C C C C C C C C C C C -0.274767 -0.230715 -0.245862 -0.250511 0.040164 0.253257 -0.038874 -0.060438 0.016580 0.189204 0.212642 0.244032 -0.109113 0.233356 0.012558 0.008486 0.00000 -2.05244404e-01 -4.20981780e-01 3.83559009e-04 2.00601654e+02 -1.87545925e+00 1.55034995e+02 2.01269300e-03 3.21820364e-02 7.50793264e+01 -3.5302 -0.0003 0.0008 0.0009 2.9629 4.4949 17.2831 30.3806 58.4288 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 17.2027 30.0707 58.4269 59.3764 63.5561 92.4485 106.2047 107.3622 178.5734 194.2737 195.2117 250.1690 250.4507 270.8536 289.3814 318.8770 362.6397 376.9014 413.4778 462.4006 485.7604 517.3649 666.7749 672.7710 697.9239 740.8097 769.8369 792.3900 797.5007 797.9664 805.4815 832.0785 886.1483 894.6198 962.5477 976.6041 993.0538 1018.2882 1019.4086 1071.0093 1088.7325 1110.8864 1113.5411 1114.6607 1133.6074 1135.4857 1201.3843 1247.8715 1249.9011 1282.0642 1284.7439 1313.6097 1353.3286 1357.6644 1389.3986 1401.4833 1402.3261 1442.1072 1461.9855 1463.4170 1470.9105 1472.2947 1485.3237 1485.5139 1553.9905 1579.3492 1598.2364 1622.0396 2998.1644 2998.3865 3008.1999 3012.0698 3067.9287 3071.7599 3094.6103 3094.7610 3111.2779 3111.8950 3142.1681 3173.6037 3193.6621 3.7008 3.0772 4.0648 3.3500 4.8181 2.8244 2.6738 4.2059 2.5863 5.0060 2.9658 1.4210 1.4254 5.5221 6.3286 4.5423 4.0467 4.8898 3.0896 6.8025 7.4943 5.7459 7.8373 7.0343 9.0126 3.7534 5.2799 6.6033 1.1049 1.1157 4.0475 4.2368 1.4167 5.5961 7.2263 1.4506 1.4265 2.2297 2.2594 3.2575 1.8310 2.9844 2.2442 2.2203 1.4594 1.4672 2.6757 1.1383 1.1325 3.3241 1.6816 8.2539 1.5006 1.4269 3.1659 1.2713 1.3248 2.1410 1.0397 1.0396 1.0670 1.0637 1.0660 1.0676 8.7651 6.1911 10.9279 11.1986 1.0362 1.0360 1.0578 1.0581 1.1069 1.1069 1.0984 1.0984 1.1026 1.1023 1.0899 1.0964 1.0931 0.0006 0.0016 0.0082 0.0070 0.0115 0.0142 0.0178 0.0286 0.0486 0.1113 0.0666 0.0524 0.0527 0.2387 0.3122 0.2721 0.3135 0.4093 0.3112 0.8569 1.0419 0.9062 2.0529 1.8759 2.5865 1.2136 1.8436 2.4428 0.4140 0.4186 1.5472 1.7283 0.6555 2.6389 3.9447 0.8152 0.8288 1.3622 1.3834 2.2015 1.2787 2.1699 1.6395 1.6253 1.1049 1.1146 2.2754 1.0444 1.0425 3.2192 1.6353 8.3915 1.6193 1.5496 3.6008 1.4712 1.5350 2.6234 1.3094 1.3117 1.3601 1.3585 1.3856 1.3880 12.4711 9.0986 16.4463 17.3594 5.4880 5.4875 5.6397 5.6561 6.1386 6.1536 6.1978 6.1984 6.2887 6.2891 6.3400 6.5063 6.5686 1.2644 0.1049 1.0972 1.2704 1.1092 1.4702 1.2216 1.0467 6.3779 5.3351 3.4996 0.0766 4.3795 8.0491 6.5962 9.8367 5.8137 11.4905 1.0657 2.5889 1.8326 1.1679 13.6799 25.5703 18.9868 15.3817 5.7802 0.1573 5.9794 0.8355 4.5843 4.6738 20.7673 56.9499 1.1598 8.8468 0.3868 12.6204 104.2847 174.6249 17.1159 110.1112 1.0249 36.5162 6.0888 6.1181 691.2763 0.0064 0.0382 104.9157 51.1270 10.1371 7.6126 3.5205 23.0124 32.1370 9.0262 13.7541 11.8790 12.9551 4.6693 4.6409 12.6956 14.7106 29.1298 13.8262 134.5689 156.7500 22.5564 16.5290 18.8480 17.4421 10.6416 7.9376 30.5519 26.3347 36.8118 42.0982 16.3061 5.7008 3.6444 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 0.06 0.00 0.00 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