Gaussian 09 GINC-KIMIK2065 CBGUSER 000074465 EM64L-G09RevD.01 6-Jun-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6231.inp" -scrdir="/scratch/" chk=000074465.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 000074465 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 12 12 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 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 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 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 R30 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 4 5 11 7 9 8 10 7 8 12 15 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.3664 1.4318 1.2354 1.3949 1.3948 1.4593 1.3949 1.4942 1.3948 1.4943 1.3949 1.3949 1.4914 1.0875 1.0874 1.095 1.095 1.0956 1.0951 1.0956 1.0949 1.0945 1.0954 1.0953 1.5137 1.0955 1.0955 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 4 4 4 17 17 18 5 5 5 20 20 21 1 1 2 6 6 6 23 23 24 1 1 1 14 14 26 13 13 13 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 5 11 11 7 9 9 8 10 10 8 12 12 6 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 3 3 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 116.6753 120.0023 119.9983 119.9994 119.9965 121.2299 118.7736 120.0012 121.2214 118.7774 119.9963 119.9973 120.0063 120.0 120.2937 119.7062 120.0037 120.2979 119.6982 110.5452 110.5224 111.8804 109.3395 107.174 107.2525 110.5489 111.8737 110.527 107.1592 109.3467 107.2582 124.3637 111.3816 124.2547 110.0652 111.1706 111.159 108.6837 108.7019 106.958 109.01 109.368 109.3766 109.8326 109.8338 109.4043 110.961 110.5919 110.5974 108.8546 108.8554 106.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 11 11 13 13 13 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 3 14 26 27 7 9 7 9 8 10 8 10 1 2 1 2 6 15 6 15 17 18 19 17 18 19 6 16 6 16 20 21 22 20 21 22 4 15 4 15 5 16 5 16 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 0.0147 -179.9384 179.9952 -59.9069 59.8907 -0.0035 179.9959 179.9989 -0.0017 0.0 179.9766 179.9976 -0.0258 -90.0522 89.9946 89.9502 -90.003 -0.0011 -179.8713 179.9995 0.1293 -59.6846 61.5082 -179.0464 120.3148 -118.4925 0.953 0.0081 179.8669 -179.9691 -0.1103 59.6309 178.9721 -61.5765 -120.3922 -1.051 118.4004 0.0092 179.8802 179.9924 -0.1366 -0.0127 -179.8724 -179.9959 0.1444 89.9005 -149.6229 -30.5914 -90.1163 30.3603 149.3918 179.9943 -59.1006 59.0845 60.1835 -178.9114 -60.7263 -60.1836 60.7215 178.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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= 6786 NPrTT= 34272 LenC2= 6329 LenP2D= 21197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.56D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00171 0.00352 0.00583 0.00877 0.01217 0.01636 0.01667 0.01714 0.01973 0.02122 0.02142 0.02159 0.02163 0.02178 0.02289 0.04744 0.05422 0.05584 0.05676 0.05821 0.06707 0.07078 0.07242 0.07263 0.07306 0.07329 0.10930 0.13545 0.15422 0.15755 0.15912 0.15960 0.15997 0.15999 0.16001 0.16006 0.16011 0.16014 0.16064 0.16194 0.16203 0.16317 0.20022 0.22453 0.22625 0.23085 0.23663 0.24575 0.24999 0.25127 0.25468 0.28714 0.30953 0.32985 0.33118 0.33243 0.33417 0.34026 0.34155 0.34186 0.34189 0.34202 0.34209 0.34236 0.34251 0.34275 0.34364 0.34413 0.34578 0.34975 0.35108 0.35292 0.35865 0.37101 0.39410 0.43397 0.45183 0.46558 0.46741 0.49161 0.50336 0.50842 0.78731 RFO step: Lambda=-1.23651375D-07. 1 2 3 0.00140042 0.00000140 0.00000000 0.00000121 0.00000005 0.00000005 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 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 2.65009 2.82604 2.37816 2.70889 2.70601 2.82845 2.67195 2.87172 2.67417 2.87407 2.67341 2.67302 2.86827 2.07316 2.07340 2.08527 2.08837 2.08492 2.08714 2.08548 2.08525 2.09318 2.08638 2.08667 2.88284 2.08832 2.08882 2.08896 2.08564 2.08516 2.01865 2.09902 2.05964 2.12393 2.07233 2.14076 2.07005 2.06951 2.15284 2.06048 2.05974 2.11116 2.11222 2.13137 2.07026 2.08155 2.13402 2.06967 2.07949 1.93866 1.95589 1.92700 1.84934 1.90080 1.88950 1.95590 1.92461 1.93868 1.88746 1.85861 1.89609 2.11753 1.96763 2.19764 1.93524 1.94715 1.94678 1.87209 1.87108 1.88805 1.86323 1.89083 1.89298 1.96515 1.96643 1.88282 1.91620 1.93794 1.93555 1.89006 1.89104 1.89178 0.03239 -3.13716 -3.12444 -1.00388 1.03546 -0.02462 3.12741 -3.12985 0.02218 0.00801 -3.10461 3.11187 -0.00075 -2.44086 0.67124 0.73765 -2.43343 0.01834 -3.12788 -3.13327 0.00370 -1.17297 0.89186 2.99964 1.97905 -2.23931 -0.13152 0.01599 -3.12291 3.13016 -0.00874 0.82258 2.92613 -1.25400 -2.29018 -0.18663 1.91642 0.00468 -3.13226 -3.12501 0.02124 -0.02232 3.11657 3.10736 -0.03694 1.53617 -2.66152 -0.54781 -1.59316 0.49233 2.60605 3.13381 -1.05986 1.04459 1.06105 -3.13262 -1.02817 -1.07324 1.01627 3.12072 0.00016 -0.00012 -0.00010 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00002 -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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00034 -0.00024 -0.00011 -0.00010 0.00019 -0.00002 -0.00004 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00004 0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00005 0.00015 0.00005 -0.00020 -0.00005 -0.00015 0.00020 -0.00009 0.00001 0.00008 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00022 -0.00004 -0.00016 0.00014 -0.00005 -0.00008 -0.00002 0.00009 -0.00008 0.00010 -0.00034 0.00024 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00007 0.00008 0.00012 -0.00014 0.00000 -0.00011 -0.00002 0.00002 -0.00006 0.00002 0.00000 0.00004 0.00056 0.00052 -0.00116 -0.00124 -0.00126 0.00003 0.00003 0.00009 0.00009 -0.00010 -0.00018 -0.00016 -0.00024 0.00093 0.00089 0.00098 0.00094 -0.00001 0.00010 -0.00002 0.00009 0.00018 0.00041 0.00022 0.00019 0.00042 0.00023 0.00017 0.00014 0.00024 0.00021 -0.00184 -0.00180 -0.00199 -0.00192 -0.00188 -0.00207 0.00007 -0.00005 0.00006 -0.00005 -0.00015 -0.00012 -0.00014 -0.00011 -0.00071 -0.00073 -0.00068 -0.00071 -0.00073 -0.00069 -0.00046 -0.00044 -0.00041 -0.00053 -0.00050 -0.00048 -0.00028 -0.00025 -0.00023 0.00027 -0.00008 -0.00003 0.00005 -0.00002 -0.00012 -0.00005 0.00008 0.00008 0.00007 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00012 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00004 -0.00004 0.00019 -0.00015 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00010 -0.00009 -0.00008 -0.00002 0.00010 -0.00001 -0.00003 -0.00004 0.00007 0.00010 -0.00014 0.00003 0.00003 -0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00005 0.00004 0.00005 0.00002 0.00000 -0.00003 -0.00008 -0.00028 -0.00030 -0.00111 -0.00116 -0.00112 -0.00019 -0.00024 -0.00019 -0.00023 0.00040 0.00028 0.00040 0.00027 -0.00046 -0.00048 -0.00045 -0.00048 -0.00003 -0.00012 0.00002 -0.00008 0.00004 0.00002 -0.00010 -0.00001 -0.00002 -0.00015 -0.00041 -0.00025 -0.00029 -0.00013 -0.00058 -0.00049 -0.00043 -0.00070 -0.00062 -0.00056 0.00003 0.00012 -0.00001 0.00008 0.00020 0.00004 0.00024 0.00008 -0.00143 -0.00138 -0.00142 -0.00147 -0.00142 -0.00146 -0.00032 -0.00027 -0.00033 -0.00028 -0.00022 -0.00028 -0.00032 -0.00027 -0.00033 0.00048 -0.00042 -0.00027 -0.00007 -0.00012 0.00007 -0.00007 0.00004 0.00010 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00002 0.00009 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00013 0.00001 -0.00015 0.00001 -0.00017 0.00016 -0.00013 0.00021 -0.00007 0.00002 -0.00003 0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00006 -0.00011 -0.00003 0.00020 0.00006 -0.00017 0.00012 -0.00009 -0.00001 0.00009 -0.00005 -0.00004 0.00012 -0.00040 0.00028 -0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00007 0.00006 0.00011 -0.00017 0.00001 -0.00006 0.00002 0.00007 -0.00004 0.00002 -0.00002 -0.00004 0.00028 0.00021 -0.00227 -0.00240 -0.00238 -0.00016 -0.00020 -0.00010 -0.00014 0.00030 0.00010 0.00024 0.00003 0.00048 0.00040 0.00054 0.00046 -0.00004 -0.00002 0.00000 0.00002 0.00022 0.00044 0.00012 0.00018 0.00040 0.00008 -0.00025 -0.00012 -0.00005 0.00008 -0.00242 -0.00230 -0.00242 -0.00262 -0.00250 -0.00262 0.00009 0.00007 0.00005 0.00003 0.00005 -0.00008 0.00010 -0.00003 -0.00214 -0.00211 -0.00211 -0.00219 -0.00215 -0.00215 -0.00078 -0.00070 -0.00074 -0.00080 -0.00072 -0.00076 -0.00060 -0.00052 -0.00055 2.65057 2.82562 2.37789 2.70882 2.70589 2.82852 2.67189 2.87176 2.67427 2.87406 2.67345 2.67299 2.86827 2.07317 2.07340 2.08522 2.08838 2.08494 2.08708 2.08550 2.08529 2.09318 2.08638 2.08669 2.88293 2.08835 2.08883 2.08896 2.08564 2.08518 2.01859 2.09916 2.05966 2.12378 2.07234 2.14059 2.07021 2.06938 2.15305 2.06041 2.05976 2.11113 2.11223 2.13130 2.07028 2.08159 2.13405 2.06965 2.07947 1.93872 1.95578 1.92696 1.84954 1.90087 1.88933 1.95602 1.92452 1.93867 1.88754 1.85856 1.89605 2.11766 1.96723 2.19792 1.93521 1.94713 1.94678 1.87214 1.87107 1.88806 1.86330 1.89089 1.89308 1.96497 1.96643 1.88276 1.91621 1.93800 1.93551 1.89009 1.89102 1.89174 0.03267 -3.13694 -3.12670 -1.00627 1.03308 -0.02478 3.12721 -3.12995 0.02204 0.00832 -3.10451 3.11211 -0.00071 -2.44038 0.67165 0.73818 -2.43297 0.01830 -3.12790 -3.13327 0.00372 -1.17275 0.89229 2.99977 1.97923 -2.23892 -0.13144 0.01574 -3.12303 3.13011 -0.00866 0.82016 2.92383 -1.25642 -2.29281 -0.18913 1.91380 0.00478 -3.13218 -3.12496 0.02127 -0.02227 3.11649 3.10746 -0.03697 1.53403 -2.66363 -0.54992 -1.59535 0.49018 2.60389 3.13303 -1.06056 1.04385 1.06025 -3.13334 -1.02893 -1.07384 1.01575 3.12016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000022 0.005842 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226903e-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 R30 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 4 5 11 7 9 8 10 7 8 12 15 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.4024 1.4955 1.2585 1.4335 1.432 1.4968 1.4139 1.5196 1.4151 1.5209 1.4147 1.4145 1.5178 1.0971 1.0972 1.1035 1.1051 1.1033 1.1045 1.1036 1.1035 1.1077 1.1041 1.1042 1.5255 1.1051 1.1054 1.1054 1.1037 1.1034 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 11 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 4 4 4 17 17 18 5 5 5 20 20 21 1 1 2 6 6 6 23 23 24 1 1 1 14 14 26 13 13 13 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 5 11 11 7 9 9 8 10 10 8 12 12 6 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 3 3 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 115.6603 120.2651 118.0089 121.6921 118.7358 122.6567 118.6049 118.5742 123.3489 118.0569 118.0144 120.9608 121.0213 122.1182 118.6172 119.2641 122.2702 118.5834 119.1462 111.0773 112.0642 110.4087 105.9594 108.908 108.2604 112.0648 110.2722 111.0784 108.1432 106.4907 108.6379 121.3258 112.7369 125.9155 110.8811 111.5632 111.5423 107.2626 107.2048 108.1775 106.7552 108.3366 108.4596 112.5945 112.6679 107.8779 109.7899 111.0356 110.899 108.2927 108.3487 108.3911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 11 11 13 13 13 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 3 14 26 27 7 9 7 9 8 10 8 10 1 2 1 2 6 15 6 15 17 18 19 17 18 19 6 16 6 16 20 21 22 20 21 22 4 15 4 15 5 16 5 16 23 24 25 23 24 25 28 29 30 28 29 30 28 29 1.8561 -179.7458 -179.017 -57.5178 59.3277 -1.4108 179.1873 -179.3271 1.271 0.4592 -177.8809 178.2972 -0.0429 -139.8509 38.4594 42.2641 -139.4255 1.0506 -179.2145 -179.523 0.212 -67.2062 51.0996 171.8669 113.3911 -128.3031 -7.5358 0.916 -178.9297 179.3448 -0.5009 47.1303 167.6548 -71.8489 -131.2179 -10.6934 109.803 0.2682 -179.465 -179.0497 1.2171 -1.2788 178.566 178.0386 -2.1165 88.016 -152.494 -31.3872 -91.2814 28.2087 149.3154 179.5543 -60.7253 59.8507 60.7939 -179.4857 -58.9097 -61.4924 58.228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301878 0.000000 2.334597 2.384340 0.000000 3.182668 3.261313 1.394945 0.000000 3.181699 3.261258 1.394780 2.416001 0.000000 4.914726 5.048755 2.789771 2.416048 2.416034 0.000000 4.413816 4.531981 2.416063 1.394934 2.789777 1.394879 0.000000 4.413033 4.531817 2.415873 2.789733 1.394813 1.394931 2.416001 0.000000 3.422116 3.454062 2.517880 1.494172 3.794475 3.774095 2.486950 4.283683 0.000000 3.419942 3.454060 2.517712 3.794523 1.494262 3.774200 4.283817 2.486974 5.035402 0.000000 1.366371 1.235371 1.459279 2.472019 2.471891 4.249050 3.751475 3.751282 2.899269 2.898986 0.000000 6.367003 6.516262 4.281139 3.781838 3.781866 1.491368 2.499995 2.500153 4.985364 4.985548 5.740418 0.000000 1.431763 2.718857 3.663012 4.482066 4.480554 6.330588 5.780890 5.779626 4.429870 4.426386 2.381896 7.791850 0.000000 2.398609 4.207053 4.718933 5.426164 5.424372 7.136490 6.616218 6.614677 5.335277 5.331053 3.671040 8.522740 1.513749 0.000000 5.231947 5.352946 3.403582 2.158451 3.877258 2.152152 1.087493 3.399565 2.688400 5.371240 4.628356 2.701793 6.548027 7.322722 0.000000 5.230793 5.352779 3.403351 3.877158 2.158341 2.152067 3.399450 1.087437 5.371049 2.688466 4.628124 2.701870 6.546083 7.320264 4.293902 0.000000 3.623815 3.006582 2.829890 2.140079 4.143563 4.413114 3.211536 4.785645 1.094994 5.238151 2.865402 5.655984 4.411141 5.517679 3.449088 5.854039 0.000000 2.958033 3.586267 2.841490 2.139779 4.151187 4.404716 3.200438 4.784979 1.094975 5.250760 2.889520 5.642872 3.830863 4.519509 3.430024 5.852633 1.786648 0.000000 4.462162 4.508300 3.431590 2.157081 4.572972 3.975526 2.582218 4.788176 1.095592 5.923482 3.983569 4.933892 5.459948 6.261220 2.314636 5.852673 1.762894 1.763769 0.000000 3.620601 3.005736 2.829465 4.143570 2.140259 4.413766 4.786101 3.212094 5.237834 1.095066 2.864248 5.656893 4.406230 5.512154 5.854559 3.449898 5.210603 5.520588 6.178529 0.000000 4.460332 4.507875 3.431332 4.572933 2.157047 3.975560 4.788206 2.582198 5.923381 1.095551 3.983223 4.934051 5.456542 6.257115 5.852783 2.314721 6.178388 6.193393 6.729704 1.762750 0.000000 2.956434 3.587650 2.841806 4.151425 2.139852 4.404268 4.784881 3.199882 5.251299 1.094890 2.890362 5.642265 3.827930 4.515253 5.852567 3.429226 5.521935 5.237801 6.193642 1.786717 1.763732 0.000000 6.618690 7.112914 4.768857 4.264699 4.265811 2.131233 3.014528 3.016238 5.410601 5.412451 6.201814 1.094499 8.048643 8.599470 3.117225 3.119947 6.221755 5.905105 5.317319 6.224046 5.320061 5.905913 0.000000 6.927196 6.906389 4.786935 4.523979 4.025967 2.145671 3.363107 2.655769 5.821958 5.002290 6.220404 1.095356 8.331979 9.118490 3.685557 2.452720 6.385684 6.517499 5.857547 5.621922 4.738214 5.765399 1.779278 0.000000 6.927906 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6.712624 6.386661 5.816703 4.993133 3.953080 8.363881 2.157936 1.095083 7.489655 6.964637 6.114575 5.058719 6.744927 5.306747 5.797088 4.041867 8.362446 8.893594 9.067864 3.062789 2.497038 1.780226 0.000000 2.655594 4.631749 4.816088 5.259243 5.647125 7.036745 6.389112 6.711956 4.998106 5.813171 3.953089 8.364962 2.157945 1.095003 6.968124 7.488120 5.312864 4.046997 5.801980 6.109907 6.741682 5.054782 8.363057 9.067347 8.896826 2.497073 3.062809 1.780169 1.759001 0.000000 1.2301520 0.4099685 0.3622906 -9.90914 -9.90390 -9.90087 -9.89104 -9.88855 -9.88853 -9.88317 -9.88278 -9.88278 -1.02751 -0.94327 -0.79677 -0.72995 -0.71631 -0.70611 -0.64371 -0.63576 -0.61476 -0.58803 -0.53253 -0.52373 -0.50721 -0.47360 -0.45503 -0.43339 -0.40760 -0.40103 -0.38530 -0.37914 -0.37101 -0.37063 -0.36922 -0.35971 -0.35630 -0.35451 -0.35030 -0.34278 -0.32127 -0.31557 -0.30460 -0.29617 -0.29264 -0.28992 -0.25836 -0.23288 -0.21192 -0.20476 -0.04154 -0.03065 -0.02430 0.07006 0.08750 0.09535 0.09840 0.10496 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6.989398 4.895125 4.118473 4.623621 2.180344 2.725339 3.420549 5.092838 5.918104 6.357645 1.104219 8.662591 9.533184 2.522327 3.736590 5.654400 5.952140 4.803658 6.591487 5.880930 6.577526 1.780388 1.788548 0.000000 2.120733 2.630849 4.092476 4.922642 4.963484 6.882423 6.267256 6.302403 4.813744 4.926032 2.697874 8.378418 1.105090 2.200889 7.015822 7.075671 4.809476 4.116389 5.824258 4.606662 6.006645 4.539295 8.678111 8.918267 8.906180 0.000000 2.122518 2.680504 4.100186 5.221489 4.658813 6.890665 6.503458 6.071430 5.422687 4.238716 2.713105 8.392016 1.105356 2.201999 7.385641 6.698176 5.218081 5.046146 6.518530 3.574892 5.224906 4.038525 8.851903 8.736993 8.962106 1.786903 0.000000 3.397729 4.847612 5.810285 6.945348 6.166104 8.429823 8.151744 7.520654 7.163363 5.505070 4.587199 9.868593 2.165907 1.105433 9.040337 8.009674 7.219823 6.514945 8.188008 5.135117 6.385875 4.806125 10.094400 10.225231 10.584556 2.547542 2.553207 0.000000 2.684180 4.656694 4.935996 6.250496 4.916825 7.296635 7.284575 6.212202 6.837147 3.987331 4.016489 8.666910 2.180381 1.103672 8.278476 6.539357 6.981257 6.392840 7.871321 3.694977 4.748037 3.227209 8.907811 8.887643 9.476798 3.115934 2.550816 1.790514 0.000000 2.674728 4.623496 4.920029 5.993307 5.196362 7.277753 7.063840 6.427386 6.356525 4.702824 3.998844 8.642316 2.178470 1.103420 7.939693 6.914957 6.674430 5.679485 7.297859 4.694106 5.588395 3.826008 8.723095 9.054801 9.412762 2.551556 3.115285 1.790942 1.789992 0.000000 1.2298958 0.4077265 0.3252721 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= 168 168 168 168 168 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 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 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 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 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= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 20961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.173690263266 -616.201355802736 -0.027665539470 -616.378019161038 -0.176663358302 -615.772839370344 0.605179790695 -616.467424793139 -0.694585422795 -616.517148953134 -0.049724159995 -616.519297972857 -0.002149019723 -616.519343208534 -0.000045235678 -616.519354796175 -0.000011587641 -616.519345681858 0.000009114317 -616.519345667767 0.000000014090 -616.519346048238 -0.000000380471 -616.519346144586 -0.000000096347 -616.519346194118 -0.000000049533 -616.519346195900 -0.000000001781 -616.519346195995 -0.000000000095 -616.519346196021 -0.000000000026 -616.519346196 17 6.144259701587e+02 -3.221006562998e+03 1.098015187645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79829654e-02 1.26454720e-03 8.12721589e-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 8 8 6 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 1 -0.012402798 0.000013848 0.020119386 0.017299566 -0.000060768 -0.026202891 -0.010539323 -0.000163085 0.006443285 -0.002845457 -0.018194589 0.001190262 -0.002713005 0.018345713 0.001169586 -0.013402070 0.000050340 0.001110363 -0.000896232 0.000647779 -0.000065262 -0.001030583 -0.000705528 -0.000027072 0.002481363 -0.007244622 -0.001258289 0.002419626 0.007210144 -0.001378763 -0.008045180 0.000070071 0.000161709 -0.008497267 0.000059727 -0.001648165 0.029754889 -0.000000937 -0.000918410 -0.006078950 0.000052720 0.007105053 -0.002012323 -0.005281319 -0.000054800 -0.002019274 0.005319290 -0.000064196 0.006116421 -0.001801702 -0.005126105 0.007976812 -0.001880297 0.002234864 -0.003602747 -0.002982720 0.001006394 0.006119107 0.001767912 -0.005076843 -0.003615347 0.003015166 0.001014324 0.008007542 0.001871353 0.002276687 -0.004621991 -0.000022783 0.007487230 -0.003561394 0.005370300 0.000463084 -0.003602829 -0.005393536 0.000462536 0.001510556 -0.003400612 -0.007518584 0.001483109 0.003370590 -0.007511019 0.006313411 0.000002411 -0.001622698 0.000008302 0.005736937 0.003097338 -0.000003934 -0.005771801 0.003130997 0.029754889 0.007163514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.534104562772 -616.534140344609 -0.000035781837 -616.534137843542 0.000002501068 -616.534140740977 -0.000002897435 -616.534140776799 -0.000000035822 -616.534140798806 -0.000000022007 -616.534140799407 -0.000000000601 -616.534140799455 -0.000000000048 -616.534140799463 -0.000000000008 -616.534140799 9 6.134033371733e+02 -3.189890265763e+03 1.083236159569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797427 -18.751478 -10.021031 -9.953168 -9.920937 -9.919867 -9.917237 -9.915737 -9.897292 -9.896914 -9.895101 -9.893603 -9.885506 -9.881213 -0.998169 -0.919007 -0.785373 -0.718736 -0.707695 -0.696627 -0.636670 -0.630248 -0.608957 -0.578226 -0.531584 -0.518442 -0.499406 -0.462862 -0.438867 -0.424746 -0.400399 -0.394131 -0.380930 -0.375981 -0.369339 -0.359514 -0.356750 -0.355769 -0.352200 -0.350415 -0.346854 -0.342725 -0.319454 -0.316092 -0.306991 -0.294653 -0.291974 -0.286975 -0.248667 -0.223273 -0.212020 -0.210248 -0.069795 -0.030874 -0.004166 0.059920 0.082023 0.090248 0.095971 0.102254 0.106024 0.114589 0.119375 0.141445 0.143990 0.152344 0.160243 0.161172 0.163619 0.166342 0.171200 0.173360 0.181835 0.182889 0.187974 0.190724 0.198525 0.208865 0.230930 0.235530 0.240743 0.249296 0.252012 0.263717 0.264354 0.274763 0.276694 0.284575 0.293857 0.296793 0.299190 0.315454 0.317458 0.343977 0.347397 0.363844 0.368293 0.379419 0.386420 0.391523 0.399285 0.407611 0.418821 0.434471 0.440377 0.449471 0.456549 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.95132 0.90886 0.99374 1.22493 1.19004 0.19280 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0.72591 0.68424 0.91171 0.91213 0.89605 0.19073 0.19598 0.17028 0.51671 0.24443 0.51685 0.24635 0.50454 0.23168 0.50781 0.26393 0.51341 0.26920 0.50904 0.26546 0.51331 0.26779 0.50611 0.23823 0.50634 0.25651 0.51023 0.26388 0.50991 0.26336 0.51294 0.25790 0.51318 0.25971 0.50741 0.28104 0.50907 0.26469 0.50869 0.26027 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 C C H H H H H H H H H H H H H H H H -0.272007 -0.249808 0.011125 0.365108 0.390279 0.498342 -0.617972 -0.619020 -0.810670 -0.808894 0.121951 -0.814397 -0.218479 -0.675618 0.238858 0.236803 0.263777 0.228267 0.217393 0.225507 0.218908 0.255661 0.237142 0.225889 0.226730 0.229168 0.227116 0.211551 0.226246 0.231045 0.00000 -1.08081801e-01 4.55373284e-01 6.16035830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2747 1.1574 1.5658 1.9664 -68.2917 -79.7931 -89.4293 3.6606 2.6077 -1.5731 10.8797 -0.6217 -10.2579 3.6606 2.6077 -1.5731 12.7856 23.3615 -15.1177 -12.8409 14.3461 10.6549 -3.5395 12.3057 -4.0325 -9.5664 -2975.2219 -1003.4744 -328.7095 -67.4140 -18.4703 -92.7977 -134.0655 -27.1555 -146.6175 -707.2068 -623.5767 -235.8801 -54.9040 -1.7860 -22.1182 0 -616.5341408 5.42E-9 4.457E-5 8.0887771,-0.4622484,-7.6265287,2.7215517,1.9387681,-1.1695852 C01 [X(C12H16O2)] -0.1080818 0.4553733 0.6160358 @ 0.000179983 0.000067251 0.000123811 -0.000039277 0.000055692 0.000075446 -0.000032079 0.000007817 0.000023009 -0.000040388 0.000024576 0.000024941 0.000090012 -0.000026022 -0.000031055 -0.000007396 0.000029143 0.000005100 0.000029269 -0.000014849 0.000008759 -0.000035568 -0.000014008 -0.000006527 0.000037676 -0.000010699 -0.000074811 -0.000015349 0.000029309 0.000011987 -0.000044227 -0.000143039 -0.000218942 -0.000007159 0.000000386 0.000012453 -0.000127398 0.000002135 -0.000018830 0.000016543 0.000012740 -0.000000242 0.000000447 -0.000004774 -0.000003971 -0.000000265 0.000001142 0.000007337 -0.000002771 0.000006933 0.000012156 -0.000005140 -0.000001273 0.000022605 -0.000001983 0.000000301 0.000014222 0.000007245 -0.000007403 0.000003846 -0.000008795 -0.000012035 0.000000253 0.000009145 0.000002296 -0.000005315 0.000002617 -0.000015587 -0.000004154 0.000004609 0.000003285 0.000006017 -0.000002156 0.000004688 -0.000014009 0.000005166 -0.000000836 0.000012288 -0.000005407 0.000001700 -0.000001110 0.000000506 -0.000004596 0.000002876 -0.000001462 0.000002532 0.000006004 -0.000006394 0.000003197 0.000005858 176.12719999999996 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000074465 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7364.inp" -scrdir="/scratch/" chk=000074465-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 000074465 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 12 12 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 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 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 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| 0.000243 0.000053 0.162716 0.031667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.705754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.7166544378 172 400 172 52 52 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320658 0.000000 2.414418 2.456385 0.000000 3.623749 3.012910 1.433482 0.000000 2.935113 3.651504 1.431958 2.484852 0.000000 5.088865 5.170118 2.855960 2.475398 2.478060 0.000000 4.785823 4.392938 2.450100 1.413935 2.835138 1.414706 0.000000 4.304253 4.839497 2.447747 2.831300 1.415110 1.414500 2.425286 0.000000 4.162825 2.886684 2.591359 1.519650 3.896511 3.845243 2.523090 4.349983 0.000000 2.839787 4.160359 2.599637 3.903073 1.520892 3.843078 4.354330 2.517984 5.190423 0.000000 1.402365 1.258467 1.496752 2.512029 2.557877 4.352007 3.806634 3.835644 2.956817 3.054374 0.000000 6.568096 6.664237 4.373536 3.864145 3.866573 1.517823 2.552354 2.552938 5.071171 5.065829 5.869620 0.000000 1.495477 2.718264 3.788542 4.880914 4.386144 6.554489 6.149985 5.777719 5.095100 4.074791 2.453448 8.046214 0.000000 2.424683 4.211372 4.828498 6.008218 5.110812 7.370027 7.155259 6.444784 6.371154 4.476796 3.726746 8.792123 1.525534 0.000000 5.720709 5.088832 3.440562 2.165333 3.932201 2.173091 1.097068 3.421360 2.692640 5.451272 4.675637 2.753576 7.021210 8.073656 0.000000 4.995107 5.766183 3.438435 3.928336 2.166117 2.171727 3.420622 1.097193 5.446862 2.682281 4.718908 2.752793 6.435538 6.929105 4.329200 0.000000 4.358613 2.541282 2.964790 2.175571 4.290384 4.464811 3.215884 4.862299 1.103476 5.458374 3.023134 5.706409 5.104637 6.516447 3.393476 5.935876 0.000000 3.817305 2.743977 2.878877 2.189137 4.248306 4.550323 3.314673 4.893980 1.105115 5.388169 2.841745 5.821685 4.571636 5.786821 3.541698 5.976290 1.763388 0.000000 5.203807 3.973665 3.488224 2.167004 4.649636 4.007460 2.593917 4.820939 1.103291 6.049814 4.038673 4.976156 6.157335 7.392429 2.294270 5.894542 1.795534 1.789584 0.000000 2.718352 3.782190 2.868317 4.234190 2.189746 4.558252 4.890411 3.325502 5.349949 1.104466 2.895324 5.842485 3.684976 4.215715 5.968835 3.558349 5.401747 5.543686 6.302878 0.000000 3.930827 5.195308 3.487188 4.642754 2.166592 3.997568 4.813090 2.586416 6.035419 1.103589 4.122224 4.965981 5.116095 5.380039 5.885237 2.285036 6.316932 6.333515 6.809313 1.787975 0.000000 2.519695 4.380625 3.006719 4.334807 2.176674 4.451092 4.883474 3.188191 5.518130 1.103468 3.200236 5.666282 3.660951 3.746390 5.962622 3.341123 5.889864 5.504642 6.396636 1.769010 1.792741 0.000000 6.897700 7.210711 4.865809 4.349454 4.363584 2.174672 3.070451 3.094287 5.494149 5.513400 6.337831 1.107665 8.381774 9.006109 3.168457 3.212744 6.277489 6.104037 5.325657 6.407806 5.417318 5.932580 0.000000 6.988840 7.208470 4.894410 4.626104 4.114608 2.180490 3.430099 2.714065 5.932850 5.071971 6.370840 1.104065 8.466743 9.142104 3.755827 2.495562 6.471239 6.701565 5.936354 5.835244 4.739709 5.751899 1.780925 0.000000 7.221550 6.989397 4.895125 4.118473 4.623622 2.180344 2.725339 3.420549 5.092837 5.918104 6.357645 1.104219 8.662591 9.533184 2.522327 3.736590 5.654401 5.952139 4.803658 6.591487 5.880930 6.577527 1.780388 1.788547 0.000000 2.120733 2.630850 4.092476 4.922643 4.963483 6.882423 6.267256 6.302403 4.813745 4.926032 2.697874 8.378419 1.105090 2.200888 7.015822 7.075671 4.809476 4.116389 5.824258 4.606662 6.006645 4.539295 8.678111 8.918268 8.906180 0.000000 2.122519 2.680504 4.100186 5.221488 4.658812 6.890665 6.503458 6.071430 5.422687 4.238716 2.713105 8.392016 1.105356 2.201999 7.385641 6.698175 5.218081 5.046146 6.518529 3.574892 5.224906 4.038525 8.851903 8.736993 8.962106 1.786903 0.000000 3.397729 4.847611 5.810285 6.945347 6.166103 8.429823 8.151744 7.520654 7.163363 5.505070 4.587198 9.868593 2.165907 1.105433 9.040336 8.009673 7.219823 6.514944 8.188008 5.135117 6.385875 4.806125 10.094401 10.225231 10.584556 2.547541 2.553207 0.000000 2.684180 4.656694 4.935996 6.250495 4.916825 7.296635 7.284574 6.212202 6.837147 3.987330 4.016488 8.666909 2.180381 1.103673 8.278476 6.539356 6.981257 6.392839 7.871321 3.694977 4.748036 3.227209 8.907811 8.887643 9.476798 3.115933 2.550817 1.790515 0.000000 2.674728 4.623496 4.920029 5.993307 5.196361 7.277752 7.063840 6.427385 6.356525 4.702823 3.998843 8.642315 2.178470 1.103420 7.939692 6.914957 6.674430 5.679485 7.297859 4.694106 5.588395 3.826008 8.723095 9.054801 9.412762 2.551555 3.115285 1.790942 1.789992 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,9,10,13,7,8,6,4,5,3,11,2,1/E:(3,4)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5;s1s2s3;s6;s1;s13;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2298958 0.4077266 0.3252721 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= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 20961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.205661886868 -616.196765694185 0.008896192683 -616.373023157438 -0.176257463252 -615.877889452678 0.495133704760 -616.498002859954 -0.620113407276 -616.531199527087 -0.033196667133 -616.534059271134 -0.002859744047 -616.534124185454 -0.000064914320 -616.534135730396 -0.000011544942 -616.534134915247 0.000000815149 -616.534134623602 0.000000291645 -616.534135137620 -0.000000514018 -616.534135199311 -0.000000061691 -616.534135237791 -0.000000038480 -616.534135239231 -0.000000001440 -616.534135239290 -0.000000000059 -616.534135239311 -0.000000000021 -616.534135239 17 6.134033371138e+02 -3.189890393498e+03 1.083236266708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 3.19D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.12D+02 2.57D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.73D-01 6.01D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.13D-04 8.45D-04. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 6.84D-09 7.40D-06. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 4.76D-13 6.22D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.50D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.745 -2.793 145.922 7.352 1.697 84.723 310.002 -13.274 282.215 22.882 -5.932 143.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.100S Tue Jun 6 16:35:24 2017 -18.79743 -18.75147 -10.02103 -9.95317 -9.92094 -9.91986 -9.91723 -9.91573 -9.89729 -9.89691 -9.89510 -9.89360 -9.88551 -9.88121 -0.99817 -0.91901 -0.78537 -0.71874 -0.70769 -0.69663 -0.63667 -0.63025 -0.60896 -0.57823 -0.53158 -0.51844 -0.49941 -0.46286 -0.43887 -0.42475 -0.40040 -0.39413 -0.38093 -0.37598 -0.36934 -0.35951 -0.35675 -0.35577 -0.35220 -0.35041 -0.34685 -0.34272 -0.31945 -0.31609 -0.30699 -0.29465 -0.29197 -0.28698 -0.24867 -0.22327 -0.21202 -0.21024 -0.06979 -0.03088 -0.00416 0.05992 0.08203 0.09025 0.09597 0.10225 0.10603 0.11459 0.11937 0.14145 0.14399 0.15232 0.16025 0.16117 0.16362 0.16634 0.17120 0.17336 0.18184 0.18288 0.18798 0.19071 0.19853 0.20887 0.23093 0.23555 0.24074 0.24930 0.25203 0.26373 0.26435 0.27475 0.27671 0.28457 0.29385 0.29679 0.29919 0.31545 0.31747 0.34398 0.34740 0.36387 0.36829 0.37942 0.38641 0.39153 0.39928 0.40761 0.41882 0.43449 0.44040 0.44948 0.45655 0.46841 0.47340 0.47963 0.49151 0.50260 0.51303 0.51647 0.58173 0.60729 0.62126 0.64772 0.65722 0.70589 0.71963 0.75963 0.77382 0.78742 0.81888 0.84105 0.86142 0.87644 0.89379 0.90777 0.91850 0.93615 0.95010 0.95713 0.99801 1.00486 1.04025 1.04937 1.06052 1.07125 1.08309 1.09117 1.10082 1.11150 1.12542 1.12643 1.15399 1.18321 1.21909 1.23007 1.26222 1.28909 1.30015 1.33827 1.34486 1.41296 1.69161 1.74877 22.30042 22.49276 22.52221 22.58707 22.61008 22.61902 22.63849 22.64724 22.65456 22.70413 22.72294 22.81387 41.51489 41.56923 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 C C H H H H H H H H H H H H H H H H -0.272029 -0.249828 0.011229 0.365140 0.390141 0.498429 -0.617881 -0.619233 -0.810668 -0.808844 0.121952 -0.814377 -0.218521 -0.675660 0.238847 0.236859 0.263779 0.228260 0.217403 0.225518 0.218911 0.255654 0.237133 0.225881 0.226722 0.229175 0.227130 0.211559 0.226263 0.231055 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 O O C C C C C C C C C C C C -0.272029 -0.249828 0.011229 0.365140 0.390141 0.498429 -0.379034 -0.382373 -0.101225 -0.108762 0.121952 -0.124641 0.237784 -0.006782 0.00000 5.18777667e-02 -6.44723257e-01 4.24609826e-01 1.90744594e+02 -2.79279898e+00 1.45922178e+02 7.35230933e+00 1.69663859e+00 8.47234985e+01 -16.9491 -4.7295 -0.0007 -0.0005 0.0006 7.2286 11.7637 29.5694 56.2592 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 -14.9975 29.3027 56.2399 66.9410 93.0574 135.3991 150.5231 161.6243 179.6189 220.5555 225.3445 255.1853 263.9971 286.6743 292.0305 340.5591 358.9887 420.2270 506.3805 528.4885 530.3769 555.6123 569.1229 599.7034 694.3049 770.3867 789.8654 797.9926 831.5135 869.3743 899.3070 938.8872 958.6155 1014.8918 1017.8366 1023.7447 1036.3365 1043.5584 1047.5547 1049.9494 1053.2244 1111.5883 1132.8956 1172.3595 1231.6969 1244.5187 1261.4973 1313.0840 1351.7008 1359.8933 1396.2362 1398.8819 1400.7161 1403.6622 1415.4485 1438.3774 1460.7441 1462.9287 1465.0102 1471.2935 1473.1241 1473.6301 1479.1776 1486.5396 1489.0430 1573.2774 1605.1493 1618.5854 2975.4051 2990.6051 2991.2309 2994.3369 3008.0261 3057.0665 3065.3565 3074.4429 3077.8199 3086.5337 3089.5796 3090.6018 3093.1218 3105.5849 3117.4036 3121.4736 1.0162 3.1225 2.9774 4.9827 2.4873 3.0611 1.1293 1.1052 2.2669 2.6851 1.7673 2.1481 3.5809 2.9198 4.0223 3.0039 4.5091 3.9648 3.3652 3.9173 3.4852 4.3939 3.8373 4.2740 4.3999 4.4657 6.3590 1.1128 3.8106 1.2952 1.3046 2.4311 3.4562 2.4040 1.6713 1.6435 4.2486 1.5617 1.5443 1.7891 1.8046 2.2337 1.4565 2.0871 2.3327 1.1423 1.4873 6.5903 1.4166 6.7156 1.2322 1.2732 1.3664 1.2357 1.9667 1.8968 1.0685 1.0486 1.0927 1.0992 1.0602 1.0610 1.1710 1.0714 1.3938 7.3483 10.0337 5.8109 1.0388 1.0368 1.0364 1.0358 1.0582 1.0947 1.1063 1.0965 1.0973 1.0999 1.1000 1.0986 1.1004 1.1024 1.0910 1.0919 0.0001 0.0016 0.0055 0.0132 0.0127 0.0331 0.0151 0.0170 0.0431 0.0770 0.0529 0.0824 0.1470 0.1414 0.2021 0.2053 0.3424 0.4125 0.5084 0.6446 0.5776 0.7992 0.7323 0.9056 1.2497 1.5616 2.3375 0.4175 1.5523 0.5768 0.6217 1.2626 1.8713 1.4589 1.0201 1.0148 2.6884 1.0021 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