Gaussian 09 GINC-KIMIK2133 CBGUSER 000029421 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30429.inp" -scrdir="/scratch/" chk=000029421.chk nprocshared=8 mem=31GB #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 000029421 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 7 9 9 4 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 24 25 10 11 26 12 27 28 29 30 1.4209 1.365 1.2208 1.5313 1.5279 1.0971 1.0971 1.5292 1.0971 1.0973 1.5229 1.0971 1.0971 1.5212 1.096 1.0961 1.0965 1.0964 1.0944 1.0946 1.0947 1.4788 1.3393 1.0848 1.4936 1.0868 1.0944 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 7 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 21 6 6 6 23 23 24 1 1 2 9 9 11 10 10 12 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 26 26 12 27 27 28 29 30 29 30 30 115.8415 113.4348 108.9157 109.0271 109.2878 109.2022 106.7568 113.4297 109.1477 108.8325 109.1878 109.3025 106.7223 111.5193 110.1652 110.2081 109.5213 109.3759 105.8916 111.3622 109.7872 109.7838 109.1244 109.4282 107.2614 108.8636 109.4023 109.4534 110.0013 110.0203 109.0854 110.2332 110.9874 111.0236 108.0876 108.0744 108.329 126.574 108.008 125.418 119.964 118.578 121.458 123.3674 120.5965 116.0361 109.8959 112.3008 109.8918 108.1552 108.3265 108.1656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 7 7 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 9 9 26 26 10 10 10 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 21 22 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 28 29 30 28 29 30 -179.9987 59.7661 -59.7094 -0.0072 -179.965 -178.9833 -57.002 59.1167 59.0719 -178.9467 -62.828 -57.0676 64.9137 -178.9676 -178.6527 59.5137 -56.9742 -56.9155 -178.749 64.7631 59.5292 -62.3044 -178.7923 -177.0355 -56.0659 61.6148 61.0055 -178.0249 -60.3442 -55.3979 65.5717 -176.7476 -179.3569 -59.4924 60.7046 -57.1518 62.7127 -177.0903 58.4838 178.3483 -61.4547 -179.855 -60.1328 60.416 58.7882 178.5104 -60.9408 -58.2982 61.424 -178.0272 179.9588 -0.0303 0.0003 -179.9887 -179.9798 0.0028 0.0089 179.9915 120.4378 0.0004 -120.4475 -59.5455 -179.983 59.5691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 4997 LenP2D= 16316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00372 0.00393 0.00459 0.00483 0.00851 0.01046 0.01406 0.01664 0.02019 0.02153 0.02880 0.03470 0.03517 0.03548 0.03676 0.04814 0.04830 0.04846 0.04871 0.04974 0.05372 0.05538 0.05607 0.06066 0.07115 0.07361 0.08225 0.08370 0.08420 0.08435 0.10836 0.12097 0.12229 0.12259 0.12273 0.13612 0.15238 0.15922 0.16000 0.16000 0.16001 0.16002 0.16017 0.16078 0.20586 0.21713 0.21902 0.21914 0.21952 0.22082 0.22600 0.23021 0.24388 0.25633 0.29005 0.29422 0.29583 0.29875 0.30280 0.31964 0.33167 0.33590 0.33991 0.34002 0.34007 0.34008 0.34033 0.34078 0.34116 0.34145 0.34175 0.34277 0.34281 0.34300 0.34315 0.34325 0.34408 0.35164 0.35561 0.39778 0.51122 0.58231 0.83592 RFO step: Lambda=-9.78853654D-07. 1 2 3 0.00207967 0.00000305 0.00000000 0.00000431 0.00000349 0.00000349 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 A49 A50 A51 A52 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 D57 D58 D59 D60 D61 D62 D63 D64 2.81657 2.65308 2.37842 2.92000 2.92298 2.09755 2.09762 2.92103 2.09756 2.09754 2.88847 2.09205 2.09205 2.91748 2.09609 2.09614 2.09069 2.09067 2.08894 2.09084 2.09082 2.79714 2.57432 2.06945 2.84273 2.07993 2.09312 2.08447 2.09313 2.02060 1.96815 1.90608 1.90580 1.91247 1.91256 1.85535 1.97538 1.90844 1.90871 1.90642 1.90650 1.85447 1.94993 1.91729 1.91722 1.90557 1.90596 1.86590 1.97033 1.90530 1.90517 1.91258 1.91254 1.85429 1.87156 1.89499 1.89468 1.95902 1.95921 1.88266 1.94642 1.93666 1.93703 1.88157 1.88157 1.87783 2.14324 1.92142 2.21852 2.11245 2.03708 2.13366 2.18735 2.04475 2.05108 1.93078 1.95775 1.93073 1.89300 1.85511 1.89299 3.13723 1.01684 -1.02550 -0.00115 3.14085 -3.14029 -1.01081 1.01312 1.01228 -3.14143 -1.11749 -1.00976 1.11972 -3.13953 3.14057 1.02307 -1.02468 -1.01560 -3.13310 1.10233 1.01385 -1.10365 3.13178 3.14099 -1.01052 1.00946 1.01038 -3.14113 -1.12115 -1.01119 1.12049 3.14047 3.14136 -1.06216 1.06198 -1.01755 1.06211 -3.09693 1.01692 3.09658 -1.06246 -3.13861 -1.04064 1.04635 1.01700 3.11497 -1.08122 -1.01123 1.08674 -3.10945 3.14018 -0.00135 -0.00098 3.14067 3.14143 -0.00021 -0.00022 3.14133 2.11558 -0.00059 -2.11671 -1.02597 3.14105 1.02493 0.00033 -0.00021 -0.00055 0.00004 0.00006 0.00003 0.00003 0.00005 0.00002 0.00003 0.00001 0.00004 0.00004 0.00007 0.00002 0.00001 0.00000 0.00001 0.00005 0.00002 0.00003 0.00029 0.00002 0.00003 0.00013 0.00001 0.00002 0.00005 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00009 -0.00004 -0.00005 0.00001 0.00006 -0.00007 -0.00003 0.00010 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00069 -0.00016 -0.00065 -0.00012 -0.00024 -0.00009 -0.00009 -0.00004 -0.00011 -0.00009 -0.00008 0.00000 0.00001 0.00003 -0.00011 -0.00015 -0.00016 -0.00016 -0.00006 -0.00012 -0.00013 0.00067 0.00003 -0.00005 0.00021 -0.00013 -0.00010 -0.00004 -0.00010 0.00039 -0.00004 -0.00003 0.00011 -0.00009 -0.00005 0.00012 0.00008 0.00002 -0.00015 0.00002 -0.00002 0.00003 -0.00012 -0.00006 -0.00008 0.00036 0.00022 -0.00033 -0.00009 -0.00001 0.00005 -0.00005 0.00005 0.00005 -0.00030 -0.00030 -0.00028 0.00012 -0.00002 0.00074 0.00001 0.00023 0.00006 -0.00014 -0.00016 -0.00002 0.00063 -0.00015 -0.00042 0.00015 0.00033 -0.00048 -0.00010 0.00045 -0.00035 0.00012 0.00009 0.00015 -0.00026 0.00013 -0.00025 -0.00035 -0.00015 -0.00071 0.00045 0.00000 -0.00136 -0.00126 -0.00129 -0.00119 -0.00109 -0.00112 -0.00138 -0.00128 -0.00130 -0.00055 -0.00088 -0.00041 -0.00069 -0.00102 -0.00054 -0.00063 -0.00096 -0.00048 -0.00036 -0.00049 -0.00040 -0.00046 -0.00059 -0.00050 -0.00050 -0.00063 -0.00055 -0.00060 -0.00110 -0.00005 -0.00051 -0.00100 0.00004 -0.00058 -0.00107 -0.00003 -0.00066 -0.00067 -0.00050 -0.00055 -0.00056 -0.00040 -0.00062 -0.00063 -0.00046 0.00021 0.00026 -0.00026 -0.00021 0.00009 0.00007 0.00004 0.00002 -0.00016 0.00001 0.00016 -0.00014 0.00003 0.00018 0.00069 -0.00039 -0.00020 0.00024 0.00049 0.00016 0.00014 0.00018 0.00014 0.00016 -0.00001 0.00010 0.00010 0.00013 0.00013 0.00014 0.00007 0.00010 0.00020 0.00015 0.00019 0.00030 -0.00006 0.00014 0.00018 0.00014 0.00013 0.00021 0.00013 -0.00047 0.00005 -0.00007 -0.00008 0.00016 0.00009 -0.00016 0.00008 0.00001 0.00005 -0.00008 -0.00004 -0.00002 0.00015 0.00023 0.00024 -0.00028 -0.00033 -0.00002 0.00006 0.00002 0.00002 -0.00006 -0.00011 0.00009 0.00018 -0.00004 0.00002 -0.00011 -0.00022 0.00018 0.00009 -0.00006 -0.00010 0.00000 0.00001 0.00006 -0.00003 -0.00012 0.00015 -0.00014 0.00019 -0.00005 -0.00014 0.00034 -0.00020 -0.00008 -0.00010 -0.00007 0.00004 0.00019 0.00004 -0.00095 -0.00090 -0.00110 0.00003 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0.00001 -0.00025 0.00092 0.00011 0.00017 -0.00004 -0.00014 -0.00015 0.00004 0.00058 -0.00029 -0.00029 0.00002 0.00051 -0.00053 -0.00024 0.00078 -0.00055 0.00004 0.00000 0.00008 -0.00022 0.00032 -0.00021 -0.00129 -0.00104 -0.00181 0.00048 0.00006 -0.00187 -0.00181 -0.00183 -0.00189 -0.00184 -0.00185 -0.00179 -0.00174 -0.00175 -0.00122 -0.00146 -0.00123 -0.00130 -0.00153 -0.00131 -0.00129 -0.00152 -0.00130 -0.00028 -0.00045 -0.00024 -0.00039 -0.00056 -0.00035 -0.00035 -0.00051 -0.00030 -0.00108 -0.00157 -0.00054 -0.00079 -0.00128 -0.00025 -0.00123 -0.00172 -0.00069 -0.00147 -0.00146 -0.00133 -0.00138 -0.00137 -0.00123 -0.00145 -0.00143 -0.00130 0.00016 0.00024 -0.00028 -0.00020 0.00014 0.00006 0.00006 -0.00002 -0.00023 0.00003 0.00025 -0.00015 0.00011 0.00032 2.81795 2.65253 2.37758 2.92012 2.92324 2.09762 2.09767 2.92116 2.09758 2.09762 2.88838 2.09216 2.09216 2.91764 2.09611 2.09613 2.09061 2.09061 2.08907 2.09086 2.09088 2.79810 2.57429 2.06954 2.84311 2.07993 2.09315 2.08464 2.09316 2.02052 1.96816 1.90597 1.90583 1.91254 1.91260 1.85530 1.97553 1.90848 1.90862 1.90636 1.90644 1.85449 1.94997 1.91746 1.91738 1.90565 1.90584 1.86555 1.97030 1.90531 1.90524 1.91247 1.91248 1.85442 1.87144 1.89465 1.89441 1.95903 1.95897 1.88358 1.94653 1.93683 1.93699 1.88143 1.88142 1.87787 2.14382 1.92113 2.21824 2.11247 2.03759 2.13313 2.18711 2.04554 2.05054 1.93082 1.95775 1.93082 1.89278 1.85543 1.89277 3.13594 1.01579 -1.02731 -0.00067 3.14091 3.14103 -1.01263 1.01130 1.01039 3.13992 -1.11934 -1.01155 1.11798 -3.14128 3.13935 1.02161 -1.02591 -1.01690 -3.13464 1.10102 1.01256 -1.10518 3.13048 3.14070 -1.01097 1.00922 1.00999 3.14150 -1.12150 -1.01154 1.11998 3.14017 3.14028 -1.06374 1.06144 -1.01834 1.06083 -3.09718 1.01570 3.09486 -1.06315 -3.14008 -1.04210 1.04503 1.01562 3.11360 -1.08246 -1.01267 1.08531 -3.11075 3.14035 -0.00111 -0.00125 3.14048 3.14157 -0.00015 -0.00016 3.14130 2.11535 -0.00056 -2.11646 -1.02612 3.14116 1.02526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000066 0.007339 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.345969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 7 9 9 4 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 24 25 10 11 26 12 27 28 29 30 1.4905 1.4039 1.2586 1.5452 1.5468 1.11 1.11 1.5457 1.11 1.11 1.5285 1.1071 1.1071 1.5439 1.1092 1.1092 1.1063 1.1063 1.1054 1.1064 1.1064 1.4802 1.3623 1.0951 1.5043 1.1007 1.1076 1.1031 1.1076 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = 0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A51 A52 7 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 21 6 6 6 23 23 24 1 1 2 9 9 11 10 10 12 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 26 26 12 27 27 28 29 30 29 30 30 115.7719 112.7666 109.2101 109.1944 109.5766 109.5817 106.3037 113.1811 109.3458 109.3612 109.2301 109.2343 106.2535 111.7229 109.8529 109.8484 109.1813 109.2033 106.9079 112.8915 109.1657 109.1581 109.5829 109.5806 106.2427 107.2322 108.5749 108.5569 112.2435 112.2546 107.8685 111.5218 110.9625 110.9837 107.806 107.8059 107.5916 122.7986 110.0893 127.1121 121.0344 116.7161 122.2495 125.3257 117.1558 117.5184 110.6256 112.1707 110.6228 108.4609 106.2899 108.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D57 D58 D59 D60 D61 D62 D63 9 9 9 7 7 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 9 9 26 26 10 10 10 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 5 21 22 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 28 29 30 28 29 179.7502 58.2604 -58.757 -0.0659 179.9576 180.0746 -57.9153 58.0477 57.9992 180.0094 -64.0276 -57.8548 64.1553 -179.8817 179.9415 58.6177 -58.7099 -58.1899 -179.5137 63.1588 58.0893 -63.2345 179.4379 179.9653 -57.8987 57.8377 57.8904 180.0264 -64.2372 -57.9369 64.1991 179.9355 179.9869 -60.8575 60.847 -58.3011 60.8545 -177.441 58.2655 177.421 -60.8744 -179.8291 -59.6243 59.9517 58.2696 178.4744 -61.9496 -57.9391 62.2657 -178.1583 179.9193 -0.0776 -0.0559 179.9472 179.9908 -0.012 -0.0124 179.9848 121.2136 -0.0338 -121.2784 -58.7836 179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310685 0.000000 3.757114 5.161982 0.000000 4.952484 6.610831 1.531312 0.000000 2.395312 4.224902 1.527864 2.557393 0.000000 6.280846 7.684144 2.558424 1.529188 3.925944 0.000000 1.420907 2.728113 2.522037 3.902176 1.522918 5.080310 0.000000 7.471391 9.059984 3.899353 2.519377 5.076394 1.521224 6.386557 0.000000 1.364978 1.220777 4.877151 6.193633 3.663085 7.434763 2.360708 8.704031 0.000000 2.301754 2.402001 6.057188 7.230488 4.677404 8.581357 3.629201 9.745915 1.478800 0.000000 3.556287 2.860001 7.272217 8.508663 5.951340 9.819119 4.780465 11.027380 2.441110 1.339310 0.000000 4.793381 4.353579 8.550378 9.690720 7.149369 11.066114 6.116696 12.197413 3.847056 2.494986 1.493580 0.000000 4.044679 5.134883 1.097129 2.153573 2.155329 2.788206 2.734026 4.176235 5.014888 6.280124 7.424509 8.755578 0.000000 4.050060 5.159694 1.097067 2.154961 2.154186 2.774380 2.753417 4.198977 5.027913 6.283655 7.431399 8.756781 1.761046 0.000000 5.072748 6.890016 2.156550 1.097121 2.775042 2.155202 4.194995 2.762290 6.360417 7.276335 8.577471 9.681577 3.057883 2.509100 0.000000 5.078915 6.873248 2.152596 1.097258 2.786563 2.156776 4.186210 2.719600 6.357422 7.285350 8.581995 9.693962 2.488803 3.056105 1.760798 0.000000 2.624165 4.627626 2.166469 2.809272 1.097073 4.228138 2.153935 5.225703 3.921010 4.734133 6.032579 7.122859 3.067758 2.506172 2.578128 3.142309 0.000000 2.632342 4.627963 2.167005 2.790458 1.097064 4.226265 2.152072 5.188816 3.926407 4.744847 6.042153 7.135193 2.524389 3.067299 3.088914 2.570238 1.751066 0.000000 6.458897 7.657126 2.777696 2.162055 4.214149 1.096035 5.184711 2.146604 7.523647 8.743036 9.933209 11.229603 2.557790 3.072869 3.063418 2.524588 4.756333 4.437606 0.000000 6.486834 7.723722 2.820562 2.162068 4.232168 1.096110 5.234106 2.150543 7.566844 8.767764 9.965687 11.249529 3.164427 2.589872 2.488170 3.064263 4.418508 4.770239 1.765140 0.000000 2.063125 2.700929 2.763838 4.202119 2.159625 5.208590 1.096516 6.590772 2.639010 3.979725 5.001388 6.385734 3.070693 2.540460 4.403696 4.728702 2.506438 3.062839 5.362671 5.130278 0.000000 2.063664 2.700868 2.773775 4.194960 2.159771 5.216573 1.096389 6.567992 2.639323 3.980675 5.002508 6.387207 2.530847 3.117476 4.729595 4.364989 3.063914 2.496214 5.088500 5.453118 1.786228 0.000000 8.390695 9.842184 4.708854 3.470336 6.006760 2.159518 7.229288 1.094447 9.576898 10.683238 11.941954 13.154231 4.861195 4.873265 3.759295 3.730382 6.199255 6.174611 2.475280 2.476810 7.354393 7.342056 0.000000 7.596394 9.314101 4.225348 2.779466 5.231079 2.169136 6.614970 1.094632 8.870296 9.825402 11.127266 12.235563 4.742022 4.437922 2.571016 3.065548 5.148749 5.389212 3.065365 2.508205 6.770733 6.963934 1.771985 0.000000 7.573311 9.257714 4.196880 2.782280 5.217860 2.169629 6.575753 1.094685 8.833417 9.804189 11.098589 12.218288 4.357517 4.736592 3.138015 2.528207 5.445258 5.098107 2.501043 3.068487 6.948616 6.680010 1.771880 1.774881 0.000000 2.444230 3.333274 6.077927 7.074293 4.593549 8.510799 3.865125 9.551989 2.213207 1.084769 2.118224 2.745849 6.412094 6.406919 7.018498 7.039716 4.499565 4.514368 8.760549 8.766208 4.352339 4.353430 10.543662 9.553500 9.550175 0.000000 3.966926 2.573632 7.501807 8.845702 6.315753 10.059154 4.980457 11.352699 2.653671 2.111045 1.086770 2.199272 7.555393 7.569473 8.993435 8.988432 6.500730 6.507161 10.095499 10.143930 5.061798 5.062756 12.209677 11.516536 11.473454 3.083367 0.000000 5.450087 4.836119 9.171550 10.335741 7.799158 11.688818 6.731138 12.843279 4.453329 3.201567 2.130948 1.094375 9.433110 9.268577 10.264252 10.425649 7.686751 7.897891 11.895753 11.786950 6.846418 7.075569 13.786757 12.833453 12.934931 3.499273 2.546300 0.000000 4.796468 4.876246 8.502873 9.512252 7.030334 10.950280 6.196629 11.981825 4.121838 2.647719 2.161015 1.094686 8.790072 8.784930 9.426723 9.448245 6.904304 6.919266 11.182929 11.187894 6.564419 6.566022 12.980500 11.957128 11.954344 2.439913 3.106492 1.772729 0.000000 5.450475 4.836329 9.175534 10.333858 7.799906 11.693559 6.731781 12.832861 4.453444 3.201525 2.130847 1.094308 9.273630 9.442981 10.408182 10.267794 7.885412 7.697840 11.776798 11.931315 7.074859 6.848732 13.781515 12.936835 12.794713 3.499211 2.546345 1.774339 1.772791 0.000000 4.3996692 0.2055771 0.1981112 -9.90252 -9.89553 -9.88980 -9.88782 -9.88357 -9.88338 -9.87431 -1.02448 -0.94461 -0.74343 -0.73421 -0.70630 -0.66649 -0.63658 -0.59112 -0.53903 -0.52447 -0.51488 -0.49038 -0.46153 -0.44955 -0.42175 -0.41111 -0.39001 -0.38690 -0.37926 -0.37676 -0.36004 -0.35779 -0.35597 -0.33590 -0.32170 -0.31893 -0.31311 -0.29506 -0.28837 -0.28413 -0.27675 -0.27387 -0.25216 -0.23599 -0.22372 -0.06952 0.04041 0.07922 0.08738 0.08998 0.09973 0.11127 0.11336 0.12443 0.13147 0.14776 0.14948 0.15163 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3.959972 0.000000 1.490465 2.748495 2.545385 3.929297 1.528514 5.125566 0.000000 7.579721 9.171274 3.958349 2.574763 5.149612 1.543865 6.467439 0.000000 1.403947 1.258608 4.987057 6.291042 3.733983 7.564026 2.451973 8.859285 0.000000 2.364233 2.454217 6.188128 7.348250 4.780982 8.725372 3.744508 9.918595 1.480183 0.000000 3.644179 2.946465 7.423844 8.649336 6.074702 9.987173 4.913208 11.223791 2.475047 1.362271 0.000000 4.908900 4.450585 8.734878 9.866404 7.311463 11.265036 6.280110 12.428095 3.898652 2.547273 1.504307 0.000000 4.137409 5.216334 1.109977 2.179073 2.185201 2.807839 2.777923 4.246531 5.151798 6.428965 7.596092 8.953520 0.000000 4.137158 5.211494 1.110011 2.178895 2.185292 2.806472 2.777219 4.245170 5.149359 6.427650 7.593352 8.951546 1.776496 0.000000 5.118173 6.929474 2.180833 1.109978 2.802087 2.179809 4.220591 2.801092 6.444303 7.388014 8.709488 9.854588 3.095295 2.535181 0.000000 5.119905 6.934184 2.181027 1.109970 2.803371 2.179858 4.222141 2.801522 6.447646 7.390810 8.713464 9.858116 2.534756 3.095314 1.775881 0.000000 2.646157 4.639421 2.186592 2.814799 1.107067 4.256918 2.161921 5.277659 3.975956 4.832019 6.149512 7.285784 3.101822 2.542260 2.585989 3.139109 0.000000 2.646197 4.644085 2.186533 2.815453 1.107065 4.258097 2.162204 5.279271 3.978563 4.833432 6.152467 7.287911 2.541593 3.101853 3.138382 2.588106 1.778786 0.000000 6.550238 7.763974 2.806187 2.178398 4.247466 1.109203 5.241793 2.182151 7.670385 8.894620 10.112590 11.432187 2.576613 3.127669 3.093550 2.533451 4.789224 4.448614 0.000000 6.548460 7.759214 2.805601 2.178320 4.246258 1.109230 5.240056 2.182141 7.667093 8.891868 10.108704 11.428720 3.128802 2.574461 2.533552 3.093536 4.446332 4.789199 1.774543 0.000000 2.120385 2.685945 2.833666 4.272402 2.200147 5.304905 1.106347 6.705743 2.705915 4.066062 5.100757 6.513068 3.161573 2.609988 4.461233 4.805467 2.537699 3.102160 5.483746 5.184420 0.000000 2.120144 2.693264 2.833744 4.273132 2.200276 5.306109 1.106335 6.707356 2.709246 4.067429 5.103950 6.515160 2.610849 3.160366 4.804722 4.463471 3.102044 2.538320 5.187448 5.483089 1.788604 0.000000 8.515763 9.969741 4.777899 3.538349 6.090768 2.204004 7.321539 1.105419 9.750500 10.871707 12.154628 13.398974 4.935396 4.932623 3.816888 3.818646 6.267049 6.269633 2.531214 2.529111 7.485572 7.488054 0.000000 7.692805 9.400168 4.279783 2.839692 5.304518 2.197705 6.683870 1.106422 9.005709 9.986689 11.308329 12.457767 4.809939 4.467431 2.612649 3.161494 5.198631 5.496756 3.108246 2.549005 6.860837 7.091011 1.787213 0.000000 7.697441 9.406358 4.282199 2.842571 5.308527 2.197967 6.687730 1.106414 9.011358 9.992446 11.314972 12.464421 4.469630 4.810831 3.165114 2.616323 5.499975 5.204423 2.547272 3.108370 7.093147 6.865622 1.787206 1.785575 0.000000 2.478223 3.375093 6.192959 7.172037 4.685403 8.632146 3.967995 9.702234 2.201740 1.095104 2.155721 2.832509 6.539809 6.540545 7.116362 7.117541 4.591758 4.590630 8.881284 8.879978 4.434496 4.433172 10.708728 9.700923 9.705835 0.000000 4.006205 2.604914 7.591385 8.930661 6.377549 10.171411 5.046229 11.494667 2.643577 2.106156 1.100652 2.237045 7.668002 7.663535 9.067653 9.072822 6.556570 6.561200 10.225344 10.220246 5.089864 5.095348 12.367457 11.638095 11.645356 3.102963 0.000000 5.582370 4.944537 9.371714 10.526044 7.975989 11.905099 6.907147 13.084418 4.521310 3.270806 2.159552 1.107630 9.647201 9.480049 10.449748 10.603260 7.864787 8.065406 12.119824 11.985413 6.986450 7.212452 14.043916 13.061823 13.189396 3.604715 2.598667 0.000000 4.927126 4.984553 8.714600 9.713139 7.221258 11.172867 6.386359 12.236581 4.184347 2.709755 2.175322 1.103055 9.010881 9.010562 9.629326 9.631503 7.099715 7.099991 11.402393 11.400183 6.721939 6.722039 13.248845 12.210014 12.215870 2.541925 3.145003 1.793696 0.000000 5.583288 4.943994 9.373777 10.529738 7.978533 11.908574 6.907633 13.089191 4.521417 3.271121 2.159523 1.107638 9.483812 9.645892 10.603613 10.458154 8.066128 7.870989 11.992211 12.118741 7.209264 6.988692 14.048849 13.187534 13.074025 3.605390 2.598285 1.772559 1.793695 0.000000 4.3320275 0.1986306 0.1915296 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= 147 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 4960 LenP2D= 16143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.232588238413 -541.259252833924 -0.026664595511 -541.455924824920 -0.196671990996 -540.739594872906 0.716329952014 -541.507516200150 -0.767921327244 -541.577186313125 -0.069670112975 -541.578973261296 -0.001786948171 -541.579084067373 -0.000110806077 -541.579105501440 -0.000021434067 -541.579108227274 -0.000002725834 -541.579314491337 -0.000206264062 -541.579314572467 -0.000000081131 -541.579314564198 0.000000008270 -541.579314625079 -0.000000060881 -541.579314631092 -0.000000006014 -541.579314631353 -0.000000000260 -541.579314631358 -0.000000000005 -541.579314631366 -0.000000000008 -541.579314631 18 5.396059264363e+02 -2.583958858563e+03 8.419561373850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33077238e-02 -6.61287584e-01 -1.17502619e-02 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 8 8 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 1 1 1 0.000578020 -0.021916808 -0.000158445 -0.004050655 0.053229364 0.000668378 -0.000983049 -0.000881811 -0.000350769 0.004284381 0.003525399 -0.000067185 0.002567560 -0.002497876 0.000234324 0.002794054 -0.003125682 0.000733953 -0.030852195 0.009331995 -0.000329450 -0.005806566 0.001664213 -0.000538240 0.027187971 -0.048522172 -0.000586130 -0.012096017 0.003364843 0.000039281 0.019240238 -0.004519665 -0.000038242 -0.001542520 -0.001405490 -0.000048799 -0.000419162 0.005856265 0.005915683 -0.000421194 0.005770139 -0.006117647 -0.000136664 -0.005763661 -0.005788535 -0.000515293 -0.005298678 0.006151942 0.000568215 -0.003234645 -0.006287283 0.000285278 -0.003396524 0.006316320 0.000978243 0.006307291 0.005245925 0.000566272 0.005391925 -0.005969228 0.000081422 0.007118059 -0.003847265 0.000072848 0.007017761 0.004050296 -0.007896267 0.001612806 -0.000050598 -0.000751162 -0.005408410 -0.004961693 -0.000467132 -0.004466243 0.005714376 -0.003595695 -0.005786589 -0.000075938 -0.002491584 0.009071609 0.000117522 0.007332070 0.001221627 -0.004923935 -0.001852335 -0.005349692 -0.000060146 0.007340919 0.001090649 0.005011527 0.053229364 0.010140888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.588889183804 -541.589421757144 -0.000532573340 -541.589420056242 0.000001700902 -541.589423720367 -0.000003664125 -541.589425009489 -0.000001289123 -541.589657191504 -0.000232182015 -541.589657295792 -0.000000104288 -541.589657262716 0.000000033076 -541.589657304497 -0.000000041781 -541.589657306794 -0.000000002298 -541.589657306995 -0.000000000201 -541.589657307016 -0.000000000020 -541.589657307008 0.000000000008 -541.589657307 13 5.387857174560e+02 -2.562194272555e+03 8.316650594138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795870 -18.747785 -10.018157 -9.946126 -9.926583 -9.912826 -9.904339 -9.894933 -9.893890 -9.889175 -9.888850 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0.932354 0.952766 0.967803 0.994404 0.995701 1.001279 1.007041 1.048055 1.063893 1.075205 1.083236 1.090158 1.094288 1.139570 1.149619 1.156270 1.184393 1.185597 1.199324 1.232145 1.298624 1.325910 1.363657 1.490801 1.661226 1.762166 22.322865 22.481724 22.493989 22.551540 22.598223 22.605505 22.641713 22.668092 22.678181 22.702174 41.519539 41.559143 29.115669 29.117367 15.957541 15.958818 15.957027 15.954532 15.956540 15.957215 15.958292 15.959075 15.958172 15.957719 2.480375 2.806957 1.520658 1.396842 1.429425 1.495393 1.491938 1.554329 1.569858 1.314005 1.270094 1.525139 1.430345 0.947431 0.987613 1.716695 1.138327 1.064563 1.740142 1.036417 1.284588 1.264912 1.210401 1.383239 1.215286 1.144422 1.345004 1.954782 1.100568 1.223007 1.018910 1.492390 2.246374 1.359430 2.425031 1.793488 1.937202 2.048156 1.058220 0.987273 1.107960 1.154258 1.095351 1.091734 1.227366 1.245545 1.147843 1.323151 1.053271 0.880134 1.257447 1.236360 1.258385 0.864655 1.401841 1.376956 1.129071 1.871782 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13242 0.85925 0.95208 0.90358 0.97602 1.17945 1.25379 0.16327 0.38925 0.46591 1.13253 0.85917 0.97569 0.85407 1.30192 1.04565 1.02871 0.45862 0.21575 0.38946 1.17430 0.81425 0.72321 0.61983 0.85503 0.88046 0.91819 0.05312 0.14007 0.18568 1.17432 0.81424 0.72519 0.61199 0.85698 0.87677 0.91624 0.03746 0.13705 0.19838 1.17427 0.81421 0.72449 0.61634 0.85431 0.88269 0.93187 0.05382 0.12956 0.20855 1.17431 0.81428 0.72445 0.60740 0.85247 0.87963 0.91730 0.04929 0.13931 0.19624 1.17443 0.81413 0.74741 0.62097 0.74109 0.86202 0.97379 0.02406 0.09994 0.22789 1.17426 0.81436 0.72498 0.68444 0.88639 0.89648 0.91642 0.17227 0.19278 0.23187 1.17464 0.81402 0.80906 0.21819 0.84189 0.87135 0.73249 0.06520 0.05583 0.16859 1.17439 0.81410 0.75733 0.50378 0.90600 0.92241 0.79041 0.03658 0.17424 0.25961 1.17453 0.81414 0.76768 0.48103 0.92069 0.94466 0.68432 -0.00755 0.08168 0.20968 1.17420 0.81437 0.72642 0.71390 0.89740 0.91118 0.92197 0.17088 0.19044 0.21301 0.51314 0.29607 0.51312 0.29621 0.51335 0.29710 0.51335 0.29700 0.51210 0.27725 0.51211 0.27717 0.51402 0.29042 0.51401 0.29051 0.51268 0.26192 0.51274 0.26202 0.51131 0.27216 0.51088 0.27905 0.51088 0.27899 0.51115 0.23236 0.51009 0.23828 0.50453 0.26114 0.51005 0.25826 0.50453 0.26115 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 O O 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 H H H -0.275019 -0.261555 -0.364142 -0.348622 -0.390117 -0.354692 -0.285758 -0.694269 0.248741 -0.338849 -0.070862 -0.733779 0.190795 0.190673 0.189554 0.189653 0.210652 0.210726 0.195562 0.195479 0.225401 0.225239 0.216524 0.210071 0.210129 0.256490 0.251635 0.234329 0.231690 0.234320 0.00000 3.14072684e-02 -6.83530303e-01 1.42388835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0798 -1.7374 0.0362 1.7396 -58.4037 -78.9603 -74.3938 -7.9083 0.1050 0.1133 12.1822 -8.3743 -3.8079 -7.9083 0.1050 0.1133 155.3808 -3.5125 0.5721 6.3416 -17.6145 0.2340 7.4786 4.7306 0.5771 0.1138 -6495.3032 -381.1941 -120.8278 -90.2708 5.1911 -12.6480 2.6891 5.0504 1.9106 -1271.1464 -1213.8559 -77.2793 1.1942 2.9365 15.0938 0 -541.5896573 3.821E-9 1.275E-4 9.0571695,-6.2261098,-2.8310597,-5.8796337,0.0780294,0.0842629 C01 [X(C10H18O2)] 0.0314073 -0.6835303 0.0142389 @ 0.000478907 -0.000097053 0.000040644 0.000023108 -0.000551390 0.000034131 0.000007218 0.000009232 0.000000457 0.000008653 0.000001058 -0.000005643 0.000000627 0.000057254 -0.000006290 0.000024745 0.000047110 0.000002906 -0.000243569 0.000252028 -0.000025026 0.000016409 -0.000025897 -0.000016403 -0.000426927 0.000673305 -0.000073371 0.000144411 -0.000173292 0.000016010 -0.000181653 0.000091674 0.000001854 0.000119265 0.000028674 -0.000002267 -0.000016432 0.000021000 0.000025587 0.000002267 0.000022294 -0.000017191 -0.000006929 -0.000006429 -0.000023577 0.000004097 -0.000023214 0.000023108 0.000006476 -0.000046936 -0.000016752 0.000022126 -0.000046968 0.000020074 -0.000009510 0.000003699 0.000018713 -0.000003808 -0.000006564 -0.000015443 0.000002591 -0.000038640 -0.000027320 -0.000024953 -0.000044611 0.000046321 -0.000050781 0.000008401 0.000006689 -0.000019619 -0.000004919 -0.000022878 -0.000003548 -0.000016539 0.000018615 0.000050382 -0.000047719 -0.000001265 0.000081126 0.000000876 0.000002477 -0.000001600 -0.000013736 -0.000030177 -0.000001219 -0.000054862 -0.000002723 -0.000001861 -0.000017837 0.000028740 152.1058 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000029421 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10624.inp" -scrdir="/scratch/" chk=000029421-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 000029421 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000674 0.000128 0.017271 0.005063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.321568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.1538445599 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338697 0.000000 3.827135 5.214418 0.000000 5.005178 6.664235 1.545199 0.000000 2.430566 4.245702 1.546776 2.574874 0.000000 6.361975 7.766059 2.580183 1.545741 3.959973 0.000000 1.490464 2.748495 2.545386 3.929298 1.528514 5.125567 0.000000 7.579722 9.171274 3.958349 2.574763 5.149612 1.543864 6.467440 0.000000 1.403947 1.258608 4.987057 6.291042 3.733983 7.564027 2.451973 8.859285 0.000000 2.364233 2.454217 6.188128 7.348250 4.780982 8.725373 3.744508 9.918595 1.480183 0.000000 3.644179 2.946465 7.423844 8.649336 6.074702 9.987173 4.913207 11.223792 2.475047 1.362271 0.000000 4.908900 4.450585 8.734878 9.866404 7.311462 11.265036 6.280109 12.428095 3.898652 2.547273 1.504307 0.000000 4.137410 5.216334 1.109977 2.179074 2.185202 2.807839 2.777923 4.246531 5.151798 6.428965 7.596092 8.953520 0.000000 4.137158 5.211494 1.110011 2.178895 2.185293 2.806472 2.777219 4.245170 5.149359 6.427650 7.593352 8.951545 1.776496 0.000000 5.118173 6.929474 2.180833 1.109978 2.802087 2.179809 4.220591 2.801092 6.444303 7.388014 8.709488 9.854587 3.095295 2.535180 0.000000 5.119905 6.934184 2.181027 1.109970 2.803372 2.179858 4.222141 2.801522 6.447647 7.390810 8.713464 9.858116 2.534757 3.095314 1.775880 0.000000 2.646157 4.639421 2.186592 2.814800 1.107067 4.256918 2.161921 5.277659 3.975956 4.832019 6.149512 7.285784 3.101823 2.542260 2.585989 3.139110 0.000000 2.646197 4.644085 2.186533 2.815453 1.107064 4.258097 2.162204 5.279271 3.978564 4.833431 6.152468 7.287910 2.541594 3.101853 3.138382 2.588106 1.778786 0.000000 6.550238 7.763974 2.806187 2.178397 4.247466 1.109203 5.241793 2.182151 7.670385 8.894620 10.112590 11.432186 2.576613 3.127669 3.093549 2.533451 4.789223 4.448613 0.000000 6.548460 7.759214 2.805601 2.178320 4.246259 1.109230 5.240057 2.182140 7.667093 8.891867 10.108704 11.428719 3.128802 2.574462 2.533552 3.093535 4.446333 4.789199 1.774542 0.000000 2.120384 2.685945 2.833666 4.272402 2.200146 5.304905 1.106346 6.705743 2.705914 4.066061 5.100757 6.513067 3.161574 2.609988 4.461233 4.805467 2.537698 3.102159 5.483746 5.184420 0.000000 2.120144 2.693264 2.833744 4.273132 2.200275 5.306109 1.106335 6.707355 2.709247 4.067429 5.103950 6.515160 2.610849 3.160366 4.804721 4.463471 3.102044 2.538320 5.187448 5.483089 1.788604 0.000000 8.515763 9.969741 4.777899 3.538348 6.090769 2.204003 7.321540 1.105419 9.750500 10.871707 12.154628 13.398974 4.935396 4.932623 3.816888 3.818646 6.267050 6.269633 2.531213 2.529111 7.485572 7.488053 0.000000 7.692806 9.400168 4.279783 2.839692 5.304519 2.197705 6.683871 1.106422 9.005709 9.986689 11.308329 12.457767 4.809940 4.467431 2.612649 3.161494 5.198631 5.496756 3.108246 2.549005 6.860837 7.091011 1.787213 0.000000 7.697441 9.406357 4.282199 2.842571 5.308527 2.197967 6.687730 1.106415 9.011358 9.992446 11.314972 12.464420 4.469630 4.810831 3.165114 2.616323 5.499975 5.204423 2.547272 3.108370 7.093147 6.865621 1.787207 1.785576 0.000000 2.478223 3.375094 6.192959 7.172037 4.685402 8.632146 3.967994 9.702234 2.201740 1.095104 2.155722 2.832509 6.539809 6.540544 7.116361 7.117540 4.591758 4.590629 8.881283 8.879977 4.434495 4.433172 10.708728 9.700922 9.705834 0.000000 4.006205 2.604914 7.591385 8.930661 6.377548 10.171411 5.046229 11.494667 2.643577 2.106156 1.100651 2.237044 7.668003 7.663535 9.067652 9.072822 6.556569 6.561200 10.225343 10.220246 5.089864 5.095349 12.367457 11.638095 11.645356 3.102964 0.000000 5.582370 4.944538 9.371714 10.526045 7.975989 11.905100 6.907147 13.084419 4.521310 3.270807 2.159553 1.107631 9.647201 9.480049 10.449748 10.603260 7.864787 8.065407 12.119824 11.985413 6.986450 7.212453 14.043916 13.061823 13.189396 3.604716 2.598667 0.000000 4.927126 4.984553 8.714600 9.713139 7.221257 11.172867 6.386358 12.236581 4.184346 2.709755 2.175322 1.103055 9.010880 9.010562 9.629325 9.631503 7.099715 7.099991 11.402393 11.400182 6.721938 6.722039 13.248844 12.210014 12.215869 2.541925 3.145003 1.793696 0.000000 5.583288 4.943994 9.373778 10.529739 7.978533 11.908574 6.907633 13.089192 4.521417 3.271121 2.159523 1.107638 9.483812 9.645892 10.603613 10.458154 8.066128 7.870989 11.992211 12.118741 7.209263 6.988692 14.048849 13.187534 13.074025 3.605390 2.598285 1.772559 1.793695 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:8,12,6,11,4,3,5,10,7,9,2,1/CRV:4.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3320282 0.1986306 0.1915296 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= 5886 NPrTT= 29226 LenC2= 4960 LenP2D= 16143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.260072389478 -541.244113109017 0.015959280461 -541.436893650434 -0.192780541417 -540.872343278618 0.564550371816 -541.546101907528 -0.673758628910 -541.585732614699 -0.039630707171 -541.589185772179 -0.003453157480 -541.589386731519 -0.000200959340 -541.589409935129 -0.000023203610 -541.589412683249 -0.000002748120 -541.589659582041 -0.000246898791 -541.589659654790 -0.000000072749 -541.589659636698 0.000000018092 -541.589659701573 -0.000000064876 -541.589659709163 -0.000000007589 -541.589659709699 -0.000000000537 -541.589659709723 -0.000000000023 -541.589659709720 0.000000000003 -541.589659710 18 5.387857046469e+02 -2.562194259787e+03 8.316650508709e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932083. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 2.26D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 8.52D+01 2.92D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.77D-01 4.79D-02. 89 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 8.45D-05 1.25D-03. 37 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 6.60D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 5.73D-13 7.21D-08. 1 vectors produced by pass 6 Test12= 5.51D-15 1.08D-09 XBig12= 1.38D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.284 -2.642 102.655 -0.098 -0.047 81.015 247.116 5.956 188.097 -0.284 -0.207 132.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.100S Wed May 3 06:28:27 2017 -18.79587 -18.74778 -10.01816 -9.94613 -9.92658 -9.91283 -9.90434 -9.89493 -9.89389 -9.88918 -9.88885 -9.87980 -0.99403 -0.91687 -0.73790 -0.72924 -0.69812 -0.66079 -0.63524 -0.58475 -0.53971 -0.52255 -0.51375 -0.48301 -0.45458 -0.43803 -0.41230 -0.40592 -0.38456 -0.38293 -0.37544 -0.37514 -0.35990 -0.35420 -0.35034 -0.33920 -0.32197 -0.31588 -0.31206 -0.29381 -0.28742 -0.28411 -0.27577 -0.27540 -0.24653 -0.23656 -0.21907 -0.07892 0.03262 0.05936 0.08589 0.08770 0.09427 0.10316 0.10929 0.11901 0.12856 0.14270 0.14333 0.14777 0.15347 0.15674 0.16001 0.16146 0.17581 0.17883 0.18664 0.18938 0.19303 0.21176 0.21512 0.21546 0.22823 0.24185 0.24380 0.24700 0.25167 0.25394 0.26558 0.26615 0.27860 0.28878 0.30189 0.30194 0.31006 0.31360 0.32309 0.33650 0.34414 0.35029 0.35584 0.36678 0.38390 0.38937 0.39909 0.42805 0.43604 0.45326 0.46023 0.46970 0.48868 0.49636 0.51027 0.52776 0.53651 0.57562 0.58631 0.64546 0.68978 0.72499 0.74634 0.79419 0.82691 0.83808 0.85201 0.86020 0.87491 0.91046 0.93235 0.95277 0.96780 0.99440 0.99570 1.00128 1.00704 1.04806 1.06389 1.07520 1.08324 1.09016 1.09429 1.13957 1.14962 1.15627 1.18439 1.18560 1.19932 1.23215 1.29862 1.32591 1.36366 1.49080 1.66123 1.76217 22.32287 22.48172 22.49399 22.55154 22.59822 22.60550 22.64171 22.66809 22.67818 22.70217 41.51954 41.55914 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 O O 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 H H H -0.275018 -0.261557 -0.364140 -0.348622 -0.390120 -0.354696 -0.285757 -0.694267 0.248745 -0.338850 -0.070866 -0.733777 0.190795 0.190673 0.189553 0.189655 0.210652 0.210727 0.195562 0.195480 0.225399 0.225241 0.216524 0.210072 0.210130 0.256492 0.251637 0.234329 0.231689 0.234319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.275018 -0.261557 0.017328 0.030586 0.031258 0.036346 0.164883 -0.057542 0.248745 -0.082359 0.180771 -0.033440 0.00000 3.53064787e-02 -6.83487995e-01 1.83235831e-03 1.83283949e+02 -2.64215010e+00 1.02654741e+02 -9.81257818e-02 -4.67589336e-02 8.10147280e+01 -0.0008 0.0002 0.0005 3.9543 5.7699 17.8523 25.4737 44.3881 51.1639 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5867 44.3658 49.2588 68.4826 94.1770 114.2601 119.7062 139.0506 160.6981 186.2735 203.3629 215.6184 228.8669 241.5230 286.8147 375.1505 408.5254 422.1791 503.8737 660.6084 706.3423 726.4535 746.9689 794.4118 843.9652 882.0798 883.5761 889.4225 912.8412 986.3841 987.8984 991.5947 1011.8772 1051.4693 1053.5983 1071.1747 1083.6719 1098.9256 1127.2326 1150.1606 1157.7447 1195.9665 1237.8310 1243.4699 1272.3950 1287.9920 1291.0228 1292.3935 1293.4220 1300.1013 1340.3103 1357.8181 1375.9724 1391.5505 1394.7763 1457.7507 1464.7125 1465.1234 1466.8482 1470.9448 1477.5986 1477.7542 1485.2809 1490.6230 1613.3706 1669.7641 2955.6855 2960.1797 2970.1274 2970.3716 2973.6405 2989.8397 2992.3237 2998.4751 3008.5102 3031.0499 3043.0176 3044.3596 3069.7309 3072.6662 3072.8663 3085.9509 3109.2651 3152.0544 4.0845 3.9272 1.8349 3.1206 1.8853 3.7330 1.7415 2.0620 1.6720 4.3648 1.6774 4.2562 1.1401 3.1882 3.8413 3.8849 3.4325 3.2657 3.9095 3.3628 6.3571 1.0662 1.0920 1.1520 1.8869 4.0948 1.1989 2.0715 2.2635 1.1439 3.8023 1.0782 3.8271 3.1249 1.5976 2.6643 2.1140 2.0500 2.7883 1.4724 3.0167 1.5163 1.2866 1.2864 1.1129 1.3917 1.0837 1.2885 1.1103 1.5327 1.4384 1.6328 1.5830 1.2180 1.2331 1.0472 1.0722 1.0750 1.0700 1.0754 1.0681 1.0456 1.0803 1.0952 11.2049 5.8284 1.0589 1.0590 1.0591 1.0373 1.0365 1.0598 1.0979 1.0567 1.1015 1.1037 1.0957 1.1046 1.1016 1.1065 1.0993 1.0964 1.0938 1.0921 0.0013 0.0046 0.0026 0.0086 0.0099 0.0287 0.0147 0.0235 0.0254 0.0892 0.0409 0.1166 0.0352 0.1096 0.1862 0.3221 0.3375 0.3429 0.5848 0.8646 1.8687 0.3315 0.3590 0.4284 0.7919 1.8771 0.5515 0.9655 1.1113 0.6557 2.1863 0.6246 2.3088 2.0355 1.0449 1.8012 1.4627 1.4586 2.0875 1.1476 2.3823 1.2779 1.1615 1.1719 1.0616 1.3603 1.0643 1.2680 1.0944 1.5264 1.5225 1.7736 1.7658 1.3896 1.4134 1.3111 1.3553 1.3596 1.3564 1.3709 1.3739 1.3454 1.4042 1.4338 17.1841 9.5744 5.4503 5.4675 5.5047 5.3924 5.4001 5.5817 5.7919 5.5974 5.8740 5.9744 5.9781 6.0317 6.1163 6.1549 6.1158 6.1518 6.2303 6.3932 0.0244 0.5532 1.0781 0.8088 2.1756 1.0751 0.1144 0.0235 0.5148 2.4188 0.9481 0.1810 0.0297 3.0624 8.5603 3.1836 1.5210 8.3727 0.1105 11.2400 6.8396 12.3197 0.1486 1.7881 2.0588 5.4300 1.2599 2.2815 8.1126 0.2395 159.8318 60.3035 0.2898 41.7306 0.2198 33.1500 33.2581 114.5692 2.6343 1.4730 228.7447 0.0005 3.7752 0.0000 0.1477 74.2589 0.1349 6.9192 0.8867 63.1101 0.4658 0.3382 1.3087 11.7452 14.2422 16.7236 38.5608 6.2613 0.1611 0.9983 2.0469 11.0824 3.1538 25.4470 174.1502 110.8566 0.0051 8.0788 90.2004 18.6153 35.4601 13.5551 0.4268 50.1254 0.5969 31.6443 18.0807 17.3965 30.4156 142.7443 53.7512 8.9649 17.4231 8.6771 8 8 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 1 1 1 0.00 0.00 0.23 0.00 0.00 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