Gaussian 09 GINC-KIMIK2073 CBGUSER 000093634 EM64L-G09RevD.01 30-Jun-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 231.5682999999999 0 1 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11558.inp" -scrdir="/scratch/" chk=000093634.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 000093634 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 8 6 9 7 10 9 10 7 8 17 18 19 20 21 11 12 13 15 14 16 22 23 24 25 26 27 28 29 30 31 1.7829 1.4279 1.3626 1.4316 1.3609 1.2229 1.223 1.5259 1.527 1.0982 1.0965 1.0951 1.094 1.0945 1.4895 1.4894 1.498 1.3411 1.498 1.3411 1.095 1.095 1.0953 1.0949 1.095 1.0954 1.0856 1.0848 1.0857 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 6 7 2 2 2 7 7 8 3 3 3 6 6 18 1 1 1 6 6 20 2 2 4 3 3 5 9 9 13 10 10 14 11 11 11 22 22 23 12 12 12 25 25 26 11 11 28 12 12 30 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 4 11 11 5 12 12 13 15 15 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 31 115.8316 115.7026 109.5852 108.4221 108.7378 114.0071 109.3632 106.5771 108.682 110.1545 108.0644 111.3476 111.486 107.0513 112.8586 107.5585 106.1926 111.4615 110.16 108.3689 125.7411 109.7065 124.5523 125.8729 109.5699 124.5572 120.3172 117.3143 122.3685 120.3207 117.3115 122.3678 110.5321 110.574 111.932 108.7109 107.4781 107.4784 110.5644 110.5564 111.9283 108.7213 107.4749 107.4596 120.8215 122.6749 116.5036 120.8206 122.6809 116.4984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 10 10 7 7 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 2 2 4 4 3 3 5 5 9 9 9 15 15 15 9 9 13 13 10 10 10 16 16 16 10 10 14 14 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 6 6 6 9 9 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 7 8 17 4 11 6 18 19 5 12 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 15 13 15 14 16 14 16 22 23 24 22 23 24 28 29 28 29 25 26 27 25 26 27 30 31 30 31 -58.3319 176.6617 61.1602 -29.9981 150.0515 179.9992 57.7611 -58.871 -0.002 -179.9505 -179.9911 -58.4799 61.0045 -58.2793 63.2319 -177.2837 60.9016 -177.5872 -58.1028 63.349 -175.4853 -55.1508 -59.0031 62.1626 -177.5029 -179.7516 -58.5859 61.7485 -0.0482 179.954 -179.9994 0.0028 -0.0461 179.9419 -179.9955 -0.0075 -60.3423 60.0867 179.8867 119.6554 -119.9156 -0.1156 -179.9932 0.0106 0.009 -179.9871 -60.2801 60.1715 179.9333 119.7325 -119.8158 -0.0541 179.9995 0.0106 -0.0128 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7522 LenP2D= 24089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.63D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00414 0.00445 0.00708 0.00793 0.00884 0.00907 0.01274 0.01422 0.01426 0.02148 0.02212 0.02851 0.02859 0.02868 0.02903 0.04149 0.04909 0.05240 0.05592 0.05630 0.05716 0.05791 0.06202 0.07217 0.07234 0.07271 0.07298 0.07812 0.11042 0.13251 0.15033 0.15760 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16028 0.16080 0.16120 0.16758 0.18874 0.21645 0.22146 0.23003 0.24784 0.24996 0.25000 0.25010 0.25017 0.25053 0.25139 0.25971 0.27834 0.29000 0.29929 0.30832 0.32596 0.32672 0.33552 0.33928 0.34083 0.34197 0.34225 0.34238 0.34248 0.34252 0.34261 0.34315 0.34338 0.34471 0.35323 0.35329 0.35416 0.35443 0.36238 0.41419 0.45023 0.51011 0.53666 0.56968 0.58377 0.90360 0.93987 RFO step: Lambda=-3.68288600D-08. 1 2 0.00106840 0.00000083 0.00000097 0.00000080 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 R30 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 A49 A50 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 3.56544 2.80841 2.66764 2.80391 2.66011 2.37192 2.36922 2.89910 2.87482 2.09620 2.08482 2.08494 2.07740 2.07729 2.83103 2.83353 2.86139 2.57445 2.86216 2.57351 2.08718 2.08722 2.08411 2.08763 2.08854 2.08426 2.06950 2.07023 2.06962 2.07007 2.03230 2.01210 1.87513 1.88400 1.89430 2.01325 1.90315 1.89108 1.84064 1.91463 1.91277 1.94616 1.93574 1.91263 1.96617 1.84248 1.84195 1.92376 1.94092 1.94531 2.13563 1.92889 2.21866 2.12875 1.93935 2.21507 2.07536 2.04044 2.16738 2.07837 2.04163 2.16317 1.93876 1.93990 1.93093 1.85409 1.89862 1.89932 1.93902 1.93662 1.93201 1.86252 1.89708 1.89451 2.11685 2.10615 2.06019 2.11824 2.10396 2.06098 -1.58979 2.51188 0.46576 -0.01374 3.13257 3.12005 1.02212 -1.07851 0.01485 -3.12994 3.13333 -1.07280 1.06399 -1.04833 1.02873 -3.11767 1.08352 -3.12260 -0.98581 1.11782 -3.11247 -0.94595 -0.97886 1.07403 -3.04263 -3.11717 -1.06427 1.10225 -0.02441 3.12014 3.12219 -0.01645 0.01789 -3.12616 -3.12710 0.01204 -1.02489 1.03558 -3.13542 2.11352 -2.10919 0.00299 3.14031 0.00004 0.00184 -3.13843 -1.02389 1.04517 -3.13338 2.12034 -2.09378 0.01085 -3.14116 -0.00006 -0.00215 3.13895 -0.00001 -0.00009 -0.00003 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00012 0.00000 -0.00010 0.00001 0.00001 0.00005 -0.00003 0.00015 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00007 -0.00002 0.00005 0.00000 -0.00018 0.00011 0.00004 0.00002 0.00005 -0.00003 -0.00009 0.00008 -0.00004 -0.00002 0.00007 0.00013 -0.00003 -0.00013 -0.00001 0.00007 -0.00003 -0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00153 -0.00134 -0.00141 0.00016 0.00010 -0.00009 -0.00003 0.00000 -0.00011 0.00008 0.00012 0.00015 0.00009 0.00006 0.00009 0.00003 0.00007 0.00010 0.00004 -0.00019 -0.00013 -0.00026 -0.00010 -0.00004 -0.00016 -0.00014 -0.00009 -0.00021 0.00043 0.00045 0.00037 0.00039 -0.00015 -0.00015 0.00004 0.00005 -0.00061 -0.00063 -0.00060 -0.00063 -0.00065 -0.00062 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00015 -0.00004 0.00006 0.00005 -0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00007 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00016 0.00002 -0.00006 -0.00015 -0.00002 -0.00003 0.00005 0.00009 -0.00003 -0.00005 -0.00004 0.00000 -0.00004 -0.00003 0.00003 0.00008 -0.00013 0.00010 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00008 0.00004 0.00001 -0.00005 -0.00004 0.00004 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00044 -0.00049 -0.00042 0.00017 0.00028 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00037 -0.00037 -0.00040 -0.00030 -0.00029 -0.00032 -0.00053 -0.00052 -0.00055 -0.00016 -0.00020 -0.00010 -0.00021 -0.00025 -0.00015 -0.00002 -0.00007 0.00004 0.00063 0.00066 0.00074 0.00077 -0.00003 -0.00001 -0.00004 -0.00002 -0.00102 -0.00103 -0.00096 -0.00105 -0.00105 -0.00099 0.00014 -0.00013 0.00017 -0.00010 -0.00017 -0.00015 -0.00015 -0.00019 -0.00016 -0.00016 0.00003 -0.00002 0.00004 0.00000 -0.00016 -0.00027 -0.00005 -0.00005 0.00006 -0.00001 0.00001 0.00003 0.00019 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00005 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00010 0.00015 -0.00016 0.00005 -0.00011 0.00000 0.00003 0.00002 0.00000 0.00006 -0.00010 -0.00006 0.00007 0.00009 -0.00006 -0.00010 0.00007 -0.00006 0.00008 -0.00002 -0.00005 0.00003 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00007 -0.00004 -0.00005 0.00009 -0.00197 -0.00183 -0.00184 0.00033 0.00038 -0.00006 -0.00008 0.00002 -0.00011 0.00007 -0.00025 -0.00022 -0.00031 -0.00024 -0.00020 -0.00029 -0.00046 -0.00042 -0.00051 -0.00035 -0.00033 -0.00035 -0.00030 -0.00029 -0.00031 -0.00017 -0.00015 -0.00017 0.00106 0.00111 0.00111 0.00116 -0.00018 -0.00016 0.00001 0.00003 -0.00163 -0.00166 -0.00156 -0.00168 -0.00171 -0.00161 0.00017 -0.00011 0.00022 -0.00005 -0.00021 -0.00019 -0.00020 -0.00024 -0.00022 -0.00022 0.00002 -0.00002 0.00004 0.00000 3.56528 2.80814 2.66759 2.80387 2.66016 2.37191 2.36924 2.89912 2.87501 2.09618 2.08482 2.08496 2.07737 2.07732 2.83108 2.83350 2.86138 2.57447 2.86218 2.57353 2.08721 2.08721 2.08411 2.08763 2.08853 2.08426 2.06950 2.07024 2.06961 2.07007 2.03233 2.01212 1.87512 1.88409 1.89445 2.01309 1.90319 1.89098 1.84064 1.91466 1.91279 1.94616 1.93580 1.91253 1.96611 1.84255 1.84204 1.92370 1.94082 1.94538 2.13557 1.92896 2.21864 2.12871 1.93938 2.21509 2.07540 2.04044 2.16734 2.07839 2.04166 2.16314 1.93870 1.93994 1.93096 1.85408 1.89858 1.89936 1.93901 1.93664 1.93202 1.86253 1.89707 1.89449 2.11685 2.10607 2.06026 2.11820 2.10391 2.06107 -1.59176 2.51006 0.46393 -0.01341 3.13295 3.11998 1.02205 -1.07850 0.01474 -3.12987 3.13307 -1.07302 1.06368 -1.04857 1.02853 -3.11796 1.08307 -3.12302 -0.98632 1.11747 -3.11281 -0.94630 -0.97917 1.07374 -3.04294 -3.11734 -1.06443 1.10207 -0.02335 3.12124 3.12330 -0.01529 0.01771 -3.12632 -3.12710 0.01206 -1.02651 1.03393 -3.13698 2.11184 -2.11090 0.00138 3.14047 -0.00007 0.00206 -3.13849 -1.02411 1.04498 -3.13357 2.12010 -2.09400 0.01064 -3.14114 -0.00007 -0.00211 3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.003340 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.871095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 8 6 9 7 10 9 10 7 8 17 18 19 20 21 11 12 13 15 14 16 22 23 24 25 26 27 28 29 30 31 1.8868 1.4861 1.4117 1.4838 1.4077 1.2552 1.2537 1.5341 1.5213 1.1093 1.1032 1.1033 1.0993 1.0993 1.4981 1.4994 1.5142 1.3623 1.5146 1.3618 1.1045 1.1045 1.1029 1.1047 1.1052 1.1029 1.0951 1.0955 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 2 2 2 7 7 8 3 3 3 6 6 18 1 1 1 6 6 20 2 2 4 3 3 5 9 9 13 10 10 14 11 11 11 22 22 23 12 12 12 25 25 26 11 11 28 12 12 30 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 4 11 11 5 12 12 13 15 15 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 31 116.4421 115.2846 107.4368 107.945 108.5353 115.3509 109.0422 108.351 105.4607 109.7002 109.5937 111.5067 110.91 109.5856 112.6531 105.5665 105.5359 110.2232 111.2065 111.4581 122.3626 110.517 127.1198 121.9686 111.1167 126.9144 118.9095 116.9087 124.1815 119.0821 116.977 123.9407 111.0826 111.1479 110.6344 106.2318 108.7829 108.8231 111.0974 110.9602 110.6959 106.7147 108.6947 108.5473 121.2863 120.6732 118.0404 121.3664 120.548 118.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 10 10 10 7 7 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 2 2 4 4 3 3 5 5 9 9 9 15 15 15 9 9 13 13 10 10 10 16 16 16 10 10 14 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 9 9 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 7 8 17 4 11 6 18 19 5 12 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 15 13 15 14 16 14 16 22 23 24 22 23 24 28 29 28 29 25 26 27 25 26 27 30 31 30 -91.0884 143.9203 26.6863 -0.7874 179.4832 178.7656 58.5633 -61.7942 0.851 -179.3324 179.5263 -61.4667 60.9622 -60.0649 58.9421 -178.6291 62.0813 -178.9117 -56.4828 64.0462 -178.3315 -54.199 -56.0847 61.5375 -174.33 -178.6006 -60.9783 63.1541 -1.3986 178.7707 178.8881 -0.9426 1.0249 -179.1158 -179.1697 0.6896 -58.7218 59.3346 -179.6463 121.0957 -120.8479 0.1712 179.9262 0.002 0.1054 -179.8188 -58.6647 59.884 -179.5292 121.4864 -119.9649 0.6219 -179.9752 -0.0032 -0.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 231.5682999999999 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109867 0.000000 3.712975 3.655788 0.000000 5.246647 2.301929 4.172603 0.000000 5.139008 5.047285 2.301816 5.104317 0.000000 2.761488 1.427945 2.403559 2.777171 4.214354 0.000000 3.217337 2.414140 1.431575 3.076232 2.714924 1.525875 0.000000 1.782947 2.397680 2.930064 4.237482 4.934739 1.526996 2.560456 0.000000 4.377526 1.362580 4.171603 1.222930 5.157664 2.364578 2.852433 3.663550 0.000000 4.667441 4.771694 1.360869 5.013585 1.223023 3.666171 2.364577 4.205138 5.095434 0.000000 4.926277 2.333233 5.316615 2.404242 5.918326 3.595393 3.901065 4.681697 1.489499 6.089027 0.000000 5.524796 5.982825 2.329821 6.231460 2.404276 4.716401 3.661593 4.975295 6.401697 1.489390 7.495063 0.000000 4.436840 2.705165 5.821767 3.732431 6.448779 4.019772 4.415104 4.684763 2.591395 6.614640 1.498019 8.011494 0.000000 5.514960 6.145102 2.701502 6.560080 3.732496 4.745667 4.127309 4.708669 6.739815 2.591344 7.981328 1.498016 8.469921 0.000000 6.229714 3.563482 6.202678 2.804558 6.498019 4.715096 4.831023 5.932778 2.418772 6.821575 1.341112 8.246383 2.488723 8.843998 0.000000 6.643950 7.160831 3.560412 7.269505 2.804532 5.963789 4.771996 6.259611 7.479348 2.418646 8.478817 1.341118 9.002371 2.488717 9.128427 0.000000 3.698857 2.062211 2.657395 2.619778 4.622850 1.098242 2.155380 2.120088 2.644486 3.942271 4.075307 4.808110 4.746052 4.644147 5.044511 6.086282 0.000000 2.850516 2.682162 2.081675 3.697612 2.670756 2.179145 1.096485 2.861656 3.188509 2.640928 3.861155 4.010250 4.073928 4.655542 4.832267 4.977340 3.077520 0.000000 4.224101 2.703005 2.054455 2.482832 2.658953 2.179791 1.095062 3.509560 2.580927 2.616011 3.611577 3.979784 4.441022 4.621012 4.281603 4.950069 2.499045 1.762274 0.000000 2.356367 3.358455 2.655694 4.892149 4.814605 2.179637 2.854232 1.093953 4.514265 3.881341 5.642992 4.344903 5.732609 3.838249 6.842859 5.646151 2.459180 3.269648 3.839406 0.000000 2.337773 2.616953 3.933593 4.504257 5.990996 2.163704 3.497956 1.094490 3.900196 5.248240 4.868829 5.961801 4.799829 5.542658 6.133837 7.270123 2.461146 3.837374 4.327552 1.774620 0.000000 3.713261 2.685171 5.269876 4.049510 5.772544 3.747727 3.919420 4.269292 2.887503 5.972932 2.143301 7.361626 1.095006 7.884257 3.200678 8.305801 4.654212 3.353970 4.102085 5.263018 4.571003 0.000000 4.272865 2.681514 6.117091 4.048846 7.073075 4.037397 4.774635 4.456405 2.886381 7.070279 2.143822 8.385023 1.095000 8.662659 3.202574 9.469450 4.696814 4.540098 4.953271 5.546859 4.329978 1.779704 0.000000 5.361594 3.791685 6.800693 4.556958 7.204757 5.100418 5.387521 5.754572 3.516924 7.495459 2.160891 8.926102 1.095308 9.468847 2.627697 9.848590 5.817900 4.960011 5.329670 6.801142 5.855424 1.766119 1.766118 0.000000 5.681618 5.828422 2.681475 6.010881 4.049780 4.430127 4.006604 4.557716 6.333569 2.887517 7.678132 2.143641 8.305784 1.094924 8.492753 3.201400 4.088302 4.756717 4.379305 3.729782 5.279046 7.849296 8.453375 9.332779 0.000000 4.736565 5.825148 2.679247 6.619599 4.049080 4.426939 4.003974 4.064711 6.617321 2.886686 7.815263 2.143615 8.130038 1.095022 8.803701 3.201841 4.462003 4.416478 4.725328 3.107943 4.873322 7.497196 8.230754 9.143762 1.779770 0.000000 6.464115 7.229818 3.788111 7.602689 4.557054 5.822525 5.217306 5.703747 7.823355 3.516924 9.073324 2.160936 9.560754 1.095430 9.918788 2.627658 5.675083 5.712754 5.678033 4.765751 6.487934 8.959092 9.745306 10.556880 1.766115 1.766021 0.000000 6.881092 4.445526 7.129419 3.890125 7.259080 5.661383 5.737028 6.786481 3.427636 7.682643 2.113986 9.137789 2.719770 9.799667 1.085575 9.966709 6.070061 5.594212 5.220746 7.737501 6.965334 3.472044 3.474699 2.395566 9.500828 9.733111 10.876069 0.000000 6.822646 3.967505 6.230703 2.520300 6.471685 4.930027 4.965112 6.293083 2.642303 6.791150 2.132188 8.163341 3.491625 8.766193 1.084801 9.007615 5.057676 5.150963 4.230360 7.107975 6.521877 4.132892 4.134651 3.711912 8.325314 8.850060 9.811515 1.845621 0.000000 7.429078 8.090162 4.442231 8.210295 3.890192 6.829738 5.738815 7.007274 8.455106 3.427594 9.505585 2.114061 10.025465 2.719782 10.170618 1.085668 6.876798 5.984012 5.954570 6.278843 7.974263 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41.54982 41.55684 217.57495 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 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37.7711 -5.1232 -0.0098 10.9839 25.6872 8.9305 -4402.7340 -1481.0676 -582.3270 -40.3518 54.6318 -40.0338 -96.2796 -35.1369 -62.0568 -1042.4321 -947.4153 -354.6827 -62.8402 -22.1420 5.8398 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 0 0 231.5682999999999 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193371 0.000000 3.777347 3.708260 0.000000 5.373536 2.337747 4.379569 0.000000 5.139935 5.076934 2.328562 5.627295 0.000000 2.843438 1.486145 2.401823 2.758621 4.216836 0.000000 3.270788 2.434869 1.483766 3.388638 2.719510 1.534136 0.000000 1.886751 2.432304 2.938485 4.091587 4.941020 1.521289 2.581944 0.000000 4.604116 1.411653 4.482460 1.255164 5.686327 2.463691 3.230784 3.650127 0.000000 4.731000 4.867118 1.407668 5.418213 1.253739 3.713404 2.442801 4.250512 5.564647 0.000000 5.327496 2.391558 5.830676 2.467662 6.794471 3.771666 4.462960 4.747189 1.498118 6.837021 0.000000 5.616958 6.101370 2.398063 6.543731 2.465443 4.784995 3.764846 5.050249 6.809861 1.499441 8.160943 0.000000 4.889093 2.725073 6.292330 3.786419 7.164644 4.205776 4.870518 4.833835 2.594290 7.270483 1.514181 8.631073 0.000000 5.612177 6.253374 2.742887 6.671309 3.787113 4.797964 4.223658 4.770940 6.994695 2.598084 8.423449 1.514591 8.929761 0.000000 6.674509 3.639305 6.833185 2.880164 7.692454 4.893517 5.518538 5.965264 2.438788 7.782536 1.362343 9.089340 2.542949 9.365407 0.000000 6.736718 7.285149 3.643020 7.667650 2.878035 6.044042 4.877055 6.350018 7.951350 2.440406 9.253751 1.361843 9.707449 2.540057 10.142198 0.000000 3.814589 2.118297 2.644193 2.338037 4.621555 1.109261 2.166675 2.146476 2.533014 3.978823 3.990647 4.871570 4.739650 4.698104 4.898309 6.161864 0.000000 2.844547 2.712308 2.126574 4.147676 2.676921 2.193557 1.103237 2.862767 3.706082 2.712234 4.678385 4.094437 4.764108 4.725025 5.832965 5.066341 3.097983 0.000000 4.278415 2.699293 2.125276 2.950649 2.708979 2.186103 1.103303 3.526741 3.015231 2.734380 4.214588 4.114253 4.855779 4.741488 5.075022 5.087603 2.492285 1.802902 0.000000 2.425188 3.397714 2.621912 4.733271 4.782816 2.163103 2.857831 1.099313 4.514097 3.874752 5.732145 4.377435 5.911037 3.870959 6.896864 5.697217 2.486704 3.236755 3.848848 0.000000 2.424710 2.646369 3.953228 4.202025 6.007134 2.175435 3.526292 1.099257 3.709507 5.305658 4.655570 6.049846 4.707122 5.620092 5.825180 7.373915 2.515706 3.840672 4.348768 1.816863 0.000000 4.449546 2.683557 5.871665 4.085706 6.477309 4.055390 4.417618 4.694925 2.885392 6.708930 2.171591 8.118705 1.104489 8.560377 3.270709 9.114448 4.781054 4.099124 4.430151 5.738889 4.793064 0.000000 4.364983 2.671465 6.287367 4.098627 7.431146 4.054434 4.969068 4.351008 2.890709 7.382451 2.172426 8.654107 1.104510 8.795398 3.270147 9.803395 4.613539 4.868333 5.175871 5.448606 4.037886 1.766871 0.000000 5.876293 3.819585 7.367652 4.619060 8.123097 5.303475 5.928156 5.912901 3.520458 8.303407 2.164727 9.688699 1.102866 10.022235 2.669910 10.734395 5.796985 5.781453 5.840801 6.997093 5.725901 1.794611 1.795078 0.000000 5.758809 5.905163 2.684443 6.008361 4.095386 4.448617 4.074363 4.580908 6.481710 2.889621 7.957709 2.172318 8.616603 1.104726 8.804177 3.270776 4.108159 4.801492 4.473887 3.731540 5.322206 8.366267 8.495640 9.702473 0.000000 4.825357 5.925226 2.715005 6.680218 4.093838 4.470721 4.094247 4.120334 6.837311 2.896246 8.219130 2.170960 8.576250 1.105206 9.263846 3.261441 4.513536 4.474391 4.834800 3.133945 4.939675 8.209108 8.325362 9.676538 1.773190 0.000000 6.573851 7.347210 3.836850 7.701184 4.618730 5.884009 5.319912 5.780806 8.072946 3.524115 9.512431 2.165918 10.029394 1.102940 10.433562 2.666572 5.738038 5.789545 5.803279 4.819178 6.581360 9.659355 9.878109 11.122971 1.793875 1.792607 0.000000 7.408679 4.535052 7.841991 3.975277 8.598983 5.875580 6.481554 6.865249 3.459521 8.761309 2.145897 10.103241 2.799729 10.415707 1.095133 11.132501 5.950196 6.690176 6.047239 7.843329 6.672209 3.573752 3.571107 2.467864 9.879905 10.288007 11.491208 0.000000 7.177455 4.008915 6.802713 2.553028 7.684322 5.032030 5.613863 6.224711 2.628859 7.725792 2.139833 8.959248 3.535661 9.200886 1.095520 9.995211 4.812009 6.102385 5.044956 7.049011 6.116351 4.186178 4.187371 3.761787 8.544546 9.207361 10.233186 1.878154 0.000000 7.546495 8.236453 4.541602 8.574209 3.973220 6.931270 5.864306 7.123751 8.908950 3.461566 10.248904 2.146331 10.720806 2.796085 11.130648 1.095197 6.977052 6.087967 6.108502 6.362074 8.106321 10.153006 10.772161 11.761872 3.573245 3.559622 2.463106 12.139065 10.948179 0.000000 7.011483 7.436349 4.006787 7.820955 2.548971 6.340343 5.002750 6.787580 8.055611 2.628336 9.264015 2.137999 9.680266 3.532811 10.120947 1.095432 6.553457 5.051943 5.074354 6.274632 7.852350 9.005484 9.878205 10.658790 4.187016 4.178423 3.758425 11.064398 10.002206 1.878579 0.000000 0.7195956 0.2153372 0.1874202 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7406 LenP2D= 23542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.69D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1187.71801796081 -1187.64399290903 0.074025051772 -1187.92389428235 -0.279901373318 -1187.95632598568 -0.032431703327 -1188.07463855732 -0.118312571644 -1188.07983318797 -0.005194630643 -1188.08030190693 -0.000468718965 -1188.08044434280 -0.000142435868 -1188.08045673222 -0.000012389418 -1188.08066137029 -0.000204638069 -1188.08066074611 0.000000624181 -1188.08066174459 -0.000000998484 -1188.08066179920 -0.000000054612 -1188.08066183832 -0.000000039118 -1188.08066184155 -0.000000003233 -1188.08066184167 -0.000000000117 -1188.08066184165 0.000000000019 -1188.08066184165 0.000000000004 -1188.08066184 18 1.184520557929e+03 -5.262543993612e+03 1.656392675076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11920519e-01 -6.83583372e-01 4.39464004e-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 30 31 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002681384 -0.010040761 -0.037669855 -0.002179656 -0.019720141 -0.017161973 -0.004030204 -0.020782412 0.015413788 0.022598194 0.024759925 0.034805380 -0.021837049 0.030037398 -0.029064301 0.028409705 -0.014978725 0.014995453 -0.017436086 0.009045180 -0.007679977 -0.000965270 0.004830188 0.028417639 -0.040093567 0.002044332 -0.027102424 0.039673959 -0.014817138 0.017180020 -0.003136786 -0.007893239 0.000457910 -0.001469856 -0.004359693 0.003826561 -0.000566127 -0.002603417 -0.002610532 0.000764012 -0.002817621 0.002758128 -0.010575010 0.017142505 0.000430003 0.015264498 0.009275841 -0.006452796 0.003815161 0.002819451 0.007187471 -0.001532047 -0.003434261 -0.006051145 -0.004506480 0.004549791 0.002476355 0.004188749 0.003912684 0.001559968 -0.003596764 -0.000386499 0.004234815 0.004648986 -0.005497308 -0.002663550 0.001318804 -0.007229561 0.000720479 -0.004117683 0.004095297 -0.001596658 -0.004807784 -0.001791501 0.005335005 -0.004183278 -0.006092464 0.000467230 0.005588728 0.001379733 -0.000636363 -0.004880584 0.001981688 -0.004904941 0.003543773 0.003159433 0.006013955 0.006775895 -0.001178784 0.001821326 -0.003994849 0.004590080 -0.004506975 0.040093567 0.013150222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.10513995828 -1188.10520135537 -0.000061397083 -1188.10520093593 0.000000419437 -1188.10520159882 -0.000000662892 -1188.10520180014 -0.000000201317 -1188.10520181859 -0.000000018455 -1188.10520181931 -0.000000000718 -1188.10520181941 -0.000000000097 -1188.10520181942 -0.000000000017 -1188.10520181941 0.000000000018 -1188.10520182 10 1.183377291202e+03 -5.190617880289e+03 1.621369792038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22404 0.97400 1.01224 1.08267 0.92798 1.80326 1.79933 1.78477 0.22771 0.22798 0.22910 0.92521 0.87501 0.69055 0.98141 0.93182 0.61515 1.13242 0.85924 0.94912 0.92287 1.02525 1.16449 1.22046 0.23739 0.35237 0.41416 1.13239 0.85928 0.94849 0.90596 0.97692 1.22724 1.21278 0.17796 0.43178 0.41863 1.13253 0.85915 0.97613 0.85525 1.23640 1.10156 1.03803 0.40233 0.35222 0.28857 1.13254 0.85915 0.97713 0.85573 1.29600 1.04006 1.03851 0.43755 0.32518 0.27771 1.17443 0.81400 0.74570 0.54778 0.70978 0.90001 0.94320 -0.00125 -0.01398 0.16672 1.17440 0.81411 0.74928 0.62006 0.69404 0.96321 0.93337 0.00411 0.18284 0.14210 1.17443 0.81407 0.72982 0.80852 0.98893 0.87588 0.73430 0.26532 0.12231 0.10001 1.17466 0.81387 0.80869 0.26691 0.87701 0.76064 0.79982 0.09539 0.12485 0.11751 1.17465 0.81390 0.80787 0.25729 0.86503 0.76787 0.80843 0.08713 0.13227 0.10426 1.17446 0.81404 0.76397 0.36303 0.85943 0.86375 0.84321 -0.02553 0.01591 -0.01131 1.17446 0.81405 0.76415 0.36110 0.88854 0.82960 0.84825 -0.05197 0.05602 -0.02662 1.17419 0.81430 0.72480 0.72689 0.93271 0.91024 0.88943 0.20931 0.19199 0.17573 1.17420 0.81431 0.72467 0.72720 0.93958 0.90297 0.88780 0.22356 0.19212 0.17316 1.17447 0.81416 0.75944 0.64147 0.91254 0.83720 0.84802 0.21319 0.18069 0.24358 1.17446 0.81416 0.75913 0.64081 0.93365 0.80589 0.85916 0.17239 0.22493 0.24052 0.50416 0.23347 0.50642 0.23500 0.51036 0.22700 0.50604 0.21299 0.50834 0.21429 0.50576 0.24831 0.50584 0.25040 0.51002 0.27460 0.50650 0.25268 0.50675 0.25668 0.50999 0.27027 0.51240 0.25487 0.50732 0.23672 0.51262 0.25664 0.50713 0.23637 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 30 31 Cl O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056061 -0.277751 -0.291443 -0.242181 -0.239567 0.013628 -0.277527 -0.613573 0.160629 0.181307 0.339052 0.342421 -0.749586 -0.759558 -0.624754 -0.625091 0.262374 0.258578 0.262645 0.280974 0.277371 0.245928 0.243759 0.215379 0.240825 0.236563 0.219738 0.232725 0.255959 0.230739 0.256500 0.00000 -1.83432578e-01 -4.86122039e-01 7.54054788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4662 -1.2356 1.9166 2.3276 -78.1370 -108.1091 -106.4658 -3.8170 9.4499 -5.5477 19.4337 -10.5385 -8.8952 -3.8170 9.4499 -5.5477 -4.1214 72.0447 46.2051 -12.9916 37.7668 16.8936 -7.3654 11.8669 32.3846 5.4826 -4877.1628 -1375.2943 -628.3990 -32.1799 82.9947 31.3704 -134.3408 -19.4822 -97.0098 -1186.6747 -1108.6624 -338.5313 -46.3567 -23.7532 11.7038 0 -1188.1052018 3.818E-9 2.034E-5 14.4484524,-7.8350985,-6.6133539,-2.8378129,7.0257868,-4.1245484 C01 [X(C11H15Cl1O4)] -0.1834326 -0.486122 0.7540548 @ 0.000000130 0.000004047 0.000013722 0.000073917 0.000011578 0.000023179 -0.000011759 -0.000025133 0.000023598 -0.000003251 -0.000013668 -0.000013798 0.000002246 -0.000026503 0.000011211 -0.000116746 0.000054201 -0.000005796 -0.000013313 -0.000012805 -0.000010192 0.000030317 -0.000043742 0.000003543 0.000025561 -0.000021526 0.000001450 0.000027543 0.000047253 -0.000023675 0.000001721 -0.000006409 0.000006371 -0.000021585 -0.000004568 -0.000008934 -0.000011814 -0.000011617 0.000017490 0.000001018 0.000003312 0.000001340 -0.000007137 0.000027406 -0.000027952 0.000021073 0.000008464 -0.000003362 0.000016865 -0.000001815 -0.000000884 0.000005512 -0.000001988 -0.000001471 -0.000003518 0.000006730 -0.000008614 -0.000006669 0.000012191 0.000000374 -0.000011554 0.000006533 0.000011444 -0.000001289 0.000002410 -0.000008882 0.000007249 -0.000002331 -0.000003948 -0.000001499 -0.000011801 -0.000000789 0.000001998 0.000008902 0.000003741 0.000001167 0.000002647 0.000007508 0.000000652 0.000003123 0.000004783 -0.000000689 -0.000006968 -0.000005251 0.000003775 -0.000000879 -0.000004748 -0.000004867 -0.000003655 0.000003456 -0.000005054 -0.000003389 -0.000004914 231.5682999999999 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000093634 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.5682999999999 0 1 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12290.inp" -scrdir="/scratch/" chk=000093634-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 000093634 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000031 0.079762 0.030842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.343353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.7655884401 198 456 198 65 65 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 31 31 31 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 0 0 231.5682999999999 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193370 0.000000 3.777347 3.708260 0.000000 5.373535 2.337747 4.379568 0.000000 5.139935 5.076934 2.328563 5.627295 0.000000 2.843438 1.486146 2.401822 2.758620 4.216835 0.000000 3.270788 2.434869 1.483766 3.388637 2.719511 1.534135 0.000000 1.886751 2.432304 2.938485 4.091587 4.941020 1.521289 2.581944 0.000000 4.604116 1.411654 4.482461 1.255164 5.686328 2.463692 3.230783 3.650128 0.000000 4.731001 4.867118 1.407668 5.418212 1.253739 3.713404 2.442801 4.250513 5.564647 0.000000 5.327496 2.391558 5.830676 2.467662 6.794471 3.771666 4.462959 4.747189 1.498118 6.837021 0.000000 5.616957 6.101370 2.398062 6.543730 2.465443 4.784994 3.764846 5.050249 6.809861 1.499441 8.160942 0.000000 4.889093 2.725073 6.292330 3.786419 7.164644 4.205776 4.870518 4.833836 2.594290 7.270483 1.514181 8.631073 0.000000 5.612177 6.253374 2.742887 6.671309 3.787114 4.797964 4.223658 4.770940 6.994696 2.598085 8.423449 1.514591 8.929762 0.000000 6.674509 3.639305 6.833185 2.880164 7.692454 4.893518 5.518538 5.965265 2.438787 7.782537 1.362343 9.089340 2.542949 9.365408 0.000000 6.736718 7.285150 3.643020 7.667650 2.878035 6.044042 4.877056 6.350018 7.951351 2.440406 9.253751 1.361844 9.707449 2.540057 10.142198 0.000000 3.814589 2.118298 2.644194 2.338037 4.621555 1.109261 2.166675 2.146476 2.533014 3.978824 3.990647 4.871570 4.739650 4.698105 4.898309 6.161865 0.000000 2.844547 2.712307 2.126574 4.147675 2.676921 2.193556 1.103237 2.862767 3.706082 2.712235 4.678385 4.094437 4.764108 4.725026 5.832964 5.066341 3.097983 0.000000 4.278415 2.699294 2.125276 2.950649 2.708979 2.186103 1.103303 3.526741 3.015231 2.734379 4.214589 4.114253 4.855780 4.741489 5.075023 5.087603 2.492286 1.802903 0.000000 2.425187 3.397714 2.621911 4.733271 4.782815 2.163103 2.857831 1.099313 4.514098 3.874752 5.732145 4.377434 5.911037 3.870959 6.896864 5.697217 2.486705 3.236755 3.848848 0.000000 2.424710 2.646370 3.953228 4.202025 6.007134 2.175436 3.526292 1.099258 3.709508 5.305659 4.655570 6.049846 4.707122 5.620093 5.825180 7.373915 2.515707 3.840672 4.348769 1.816864 0.000000 4.449546 2.683556 5.871665 4.085705 6.477309 4.055390 4.417618 4.694925 2.885392 6.708930 2.171590 8.118704 1.104490 8.560377 3.270709 9.114447 4.781054 4.099123 4.430151 5.738889 4.793064 0.000000 4.364982 2.671464 6.287366 4.098627 7.431146 4.054434 4.969067 4.351008 2.890709 7.382450 2.172426 8.654106 1.104510 8.795398 3.270147 9.803395 4.613539 4.868332 5.175871 5.448606 4.037886 1.766870 0.000000 5.876293 3.819585 7.367652 4.619060 8.123097 5.303476 5.928155 5.912901 3.520458 8.303407 2.164726 9.688699 1.102866 10.022235 2.669910 10.734395 5.796985 5.781452 5.840801 6.997093 5.725901 1.794611 1.795079 0.000000 5.758809 5.905163 2.684443 6.008360 4.095386 4.448616 4.074363 4.580908 6.481710 2.889622 7.957709 2.172318 8.616602 1.104727 8.804177 3.270777 4.108159 4.801492 4.473887 3.731540 5.322207 8.366266 8.495640 9.702472 0.000000 4.825357 5.925226 2.715005 6.680218 4.093837 4.470721 4.094247 4.120335 6.837312 2.896246 8.219130 2.170959 8.576250 1.105206 9.263846 3.261441 4.513536 4.474391 4.834800 3.133946 4.939676 8.209107 8.325362 9.676538 1.773191 0.000000 6.573851 7.347211 3.836850 7.701185 4.618730 5.884009 5.319913 5.780806 8.072947 3.524116 9.512432 2.165918 10.029394 1.102940 10.433562 2.666573 5.738038 5.789546 5.803279 4.819177 6.581361 9.659355 9.878109 11.122971 1.793876 1.792607 0.000000 7.408678 4.535051 7.841991 3.975277 8.598983 5.875580 6.481553 6.865249 3.459520 8.761309 2.145897 10.103241 2.799729 10.415707 1.095133 11.132500 5.950196 6.690176 6.047239 7.843330 6.672209 3.573751 3.571108 2.467865 9.879904 10.288007 11.491208 0.000000 7.177455 4.008915 6.802713 2.553028 7.684322 5.032030 5.613863 6.224711 2.628859 7.725792 2.139833 8.959247 3.535660 9.200886 1.095520 9.995211 4.812009 6.102385 5.044956 7.049011 6.116351 4.186178 4.187371 3.761787 8.544546 9.207361 10.233186 1.878153 0.000000 7.546494 8.236453 4.541601 8.574208 3.973220 6.931269 5.864306 7.123750 8.908950 3.461565 10.248904 2.146331 10.720806 2.796085 11.130648 1.095197 6.977052 6.087967 6.108501 6.362073 8.106321 10.153006 10.772160 11.761871 3.573246 3.559622 2.463106 12.139064 10.948179 0.000000 7.011483 7.436349 4.006787 7.820955 2.548971 6.340342 5.002750 6.787580 8.055611 2.628335 9.264015 2.137999 9.680266 3.532811 10.120947 1.095432 6.553457 5.051943 5.074353 6.274631 7.852350 9.005483 9.878204 10.658789 4.187016 4.178422 3.758426 11.064397 10.002206 1.878579 0.000000 C11H15ClO4 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 0 0 231.5682999999999 AuxInfo=1/0/N:16,14,15,13,8,7,12,11,6,10,9,1,5,4,3,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:31ClOOO1O1CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s2s4;s3s5;s9;s10;s11;s12;s11;s12;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7195957 0.2153372 0.1874202 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= 8515 NPrTT= 42575 LenC2= 7406 LenP2D= 23542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.69D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1187.75136948543 -1187.60577860535 0.145590880086 -1187.92435625767 -0.318577652326 -1187.95933918144 -0.034982923773 -1188.09423413211 -0.134894950671 -1188.10425835280 -0.010024220681 -1188.10483566237 -0.000577309576 -1188.10507338896 -0.000237726587 -1188.10510039196 -0.000027003006 -1188.10510364957 -0.000003257608 -1188.10516953012 -0.000065880551 -1188.10516976636 -0.000000236235 -1188.10516975886 0.000000007499 -1188.10516987146 -0.000000112598 -1188.10516989385 -0.000000022394 -1188.10516989461 -0.000000000759 -1188.10516989474 -0.000000000127 -1188.10516989472 0.000000000014 -1188.10516989 18 1.183377600937e+03 -5.190618514473e+03 1.621370155201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.01D-15 1.04D-09 XBig12= 2.72D+02 8.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.01D-15 1.04D-09 XBig12= 1.06D+02 2.39D+00. 93 vectors produced by pass 2 Test12= 9.01D-15 1.04D-09 XBig12= 2.91D-01 5.05D-02. 93 vectors produced by pass 3 Test12= 9.01D-15 1.04D-09 XBig12= 1.56D-04 1.13D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.04D-09 XBig12= 1.51D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.04D-09 XBig12= 8.89D-13 8.10D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.04D-09 XBig12= 2.54D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.572 -8.526 126.571 0.251 -3.593 115.148 285.790 -14.957 227.294 6.365 -14.718 217.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.800S 2017-06-30T04:23:14.000+02:00 -100.69278 -18.82035 -18.81648 -18.77165 -18.76455 -10.04035 -10.03416 -9.98910 -9.96851 -9.96706 -9.94198 -9.93939 -9.91862 -9.91543 -9.90305 -9.90053 -9.17141 -6.99731 -6.98361 -6.98316 -1.02097 -1.01408 -0.94453 -0.93613 -0.78643 -0.75207 -0.74876 -0.71697 -0.65280 -0.63556 -0.63480 -0.61019 -0.57334 -0.53296 -0.51572 -0.49165 -0.46268 -0.44913 -0.44392 -0.43556 -0.42068 -0.41093 -0.40703 -0.40401 -0.38918 -0.38624 -0.37923 -0.37614 -0.36543 -0.35857 -0.35235 -0.34800 -0.34442 -0.34014 -0.33459 -0.31593 -0.31008 -0.27643 -0.26669 -0.25898 -0.25576 -0.24757 -0.24473 -0.24233 -0.23477 -0.09761 -0.09237 -0.03539 0.01440 0.01655 0.01889 0.06680 0.08486 0.09867 0.10459 0.10779 0.11094 0.11554 0.11905 0.12832 0.13299 0.13419 0.14342 0.14856 0.16034 0.16672 0.16955 0.17295 0.17484 0.18034 0.19471 0.19917 0.20927 0.21836 0.22211 0.22856 0.23794 0.24554 0.25072 0.26365 0.26947 0.27595 0.28105 0.28766 0.29099 0.29886 0.30545 0.31608 0.33055 0.33833 0.33999 0.35610 0.36086 0.36844 0.38107 0.39116 0.39930 0.41007 0.42776 0.43634 0.44830 0.45450 0.46511 0.47425 0.48800 0.50689 0.51708 0.54622 0.55416 0.57024 0.58481 0.58867 0.59079 0.61343 0.67175 0.69793 0.70661 0.73628 0.74377 0.75887 0.76178 0.78769 0.80979 0.82505 0.84344 0.86440 0.86845 0.87985 0.88491 0.90363 0.91287 0.93138 0.93432 0.95441 0.99324 0.99972 1.03132 1.06059 1.06698 1.08348 1.09778 1.11408 1.12665 1.13486 1.14011 1.17995 1.19700 1.20484 1.21056 1.21874 1.24405 1.30064 1.34768 1.35313 1.64981 1.67510 1.75195 1.76982 5.90334 5.91301 5.93025 8.66848 22.30778 22.31622 22.44631 22.53063 22.53485 22.57249 22.59806 22.61773 22.62004 22.67648 22.67896 41.50215 41.50875 41.54454 41.54783 217.54201 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 30 31 Cl O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056084 -0.277758 -0.291437 -0.242194 -0.239567 0.013694 -0.277478 -0.613505 0.160637 0.181255 0.339129 0.342476 -0.749648 -0.759643 -0.624786 -0.625078 0.262349 0.258560 0.262631 0.280950 0.277336 0.245940 0.243762 0.215383 0.240841 0.236570 0.219747 0.232729 0.255968 0.230733 0.256489 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 Cl O O O O C C C C C C C C C C C -0.056084 -0.277758 -0.291437 -0.242194 -0.239567 0.276043 0.243712 -0.055218 0.160637 0.181255 0.339129 0.342476 -0.044563 -0.062485 -0.136090 -0.137856 0.00000 1.64207022e-01 2.72479710e-01 8.58583418e-01 1.92572498e+02 -8.52617916e+00 1.26570789e+02 2.51422841e-01 -3.59287856e+00 1.15148091e+02 -6.7752 -4.2346 0.0022 0.0023 0.0024 4.7960 16.9347 24.5411 28.5371 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 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|A|A|A|A|A|A 16.7911 24.3397 28.3962 41.9253 56.5190 64.4594 68.5341 102.3116 126.5758 169.2867 174.4064 180.7899 202.4004 217.7476 225.3288 280.7412 335.0971 355.3308 369.1034 388.3539 392.9265 417.3023 478.5792 512.8092 550.1865 574.9392 588.0051 630.9619 631.4405 661.6944 782.8674 783.2635 789.3595 799.1811 848.7515 910.0172 927.5491 947.1800 967.2540 978.4820 992.5757 994.0733 1008.5427 1011.6089 1045.5697 1053.8111 1054.5300 1091.2297 1111.7845 1136.2439 1179.9222 1215.5423 1273.0990 1285.2751 1289.4699 1305.8881 1340.0667 1371.3490 1395.7566 1400.3327 1416.2159 1416.9461 1426.6229 1457.3057 1457.5631 1466.1928 1472.0506 1473.2569 1612.4240 1617.0991 1652.3959 1654.4234 2988.0233 2993.3910 3001.7453 3031.2916 3070.7570 3071.2738 3077.1933 3098.1455 3101.5857 3104.0829 3105.4639 3105.7046 3154.7225 3217.6001 3217.6208 4.8813 4.8428 4.7304 4.7675 6.9330 4.9851 4.7835 4.2563 6.4905 1.8606 1.5604 1.0399 5.3234 3.4800 3.1648 4.1820 3.7570 3.6639 2.7885 2.9394 3.4680 4.0300 4.2006 4.3804 5.4461 3.9070 3.7991 1.5509 1.5419 4.6604 2.0827 2.0884 3.3646 6.8386 3.5061 2.4111 2.6979 1.9197 3.1623 2.5170 1.3160 1.3147 1.3969 1.3971 1.7089 1.5066 1.5034 5.0334 5.0840 1.8108 1.1304 1.3023 1.6732 1.6339 2.4329 1.9299 1.5423 1.5502 1.1705 1.1611 1.2469 1.2555 1.1047 1.0443 1.0456 1.0727 1.0611 1.0616 11.2326 11.1591 5.1673 5.2642 1.0363 1.0363 1.0824 1.0569 1.0740 1.0798 1.0970 1.1005 1.1006 1.1085 1.0620 1.0622 1.1106 1.1157 1.1157 0.0008 0.0017 0.0022 0.0049 0.0130 0.0122 0.0132 0.0263 0.0613 0.0314 0.0280 0.0200 0.1285 0.0972 0.0947 0.1942 0.2486 0.2726 0.2238 0.2612 0.3155 0.4135 0.5668 0.6787 0.9713 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