Gaussian 09 GINC-KIMIK2027 CBGUSER 000066595 EM64L-G09RevD.01 30-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 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5678.inp" -scrdir="/scratch/" chk=000066595.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066595 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 12 14 14 14 15 15 15 5 13 8 14 13 5 6 7 9 11 12 10 16 9 10 17 18 13 19 20 21 22 15 23 24 25 26 27 1.4093 1.3862 1.3605 1.427 1.2261 1.3957 1.4692 1.4014 1.3961 1.3405 1.5007 1.3996 1.0869 1.3909 1.3937 1.0857 1.087 1.4727 1.0859 1.0958 1.0952 1.0953 1.5139 1.0973 1.0955 1.0937 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 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 5 8 5 5 6 1 1 4 4 4 11 4 4 10 2 2 9 5 5 8 7 7 8 6 6 13 6 6 6 20 20 21 1 1 3 2 2 2 15 15 23 14 14 14 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 6 7 7 4 9 9 11 12 12 10 16 16 9 10 10 8 17 17 8 18 18 13 19 19 20 21 22 21 22 22 3 11 11 15 23 24 23 24 24 25 26 27 26 27 27 121.5334 117.0962 118.6201 117.6364 123.7436 121.1273 116.584 122.2887 118.9559 119.9094 121.1348 120.7288 121.3304 117.9408 120.1318 120.0914 119.7767 119.1986 118.4673 122.3138 120.3708 119.4362 120.193 123.0663 120.9316 116.0021 111.8983 110.8054 110.8046 107.1225 107.1258 108.9217 122.066 116.6971 121.2369 109.0103 111.834 109.1707 107.4342 109.7834 109.5791 110.9875 110.6096 110.6307 108.7957 108.8351 106.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 14 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 11 11 11 4 4 16 16 2 2 10 10 2 2 9 9 6 6 19 19 2 2 2 23 23 23 24 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 14 5 5 13 13 8 8 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 4 9 3 11 9 10 15 23 24 1 9 1 9 11 12 11 12 10 16 10 16 8 17 8 17 13 19 13 19 20 21 22 20 21 22 8 18 8 18 5 17 5 17 7 18 7 18 1 3 1 3 25 26 27 25 26 27 25 26 27 0.026 179.9875 179.9833 -0.01 -29.9913 150.0015 -150.5989 -31.9513 89.4812 -0.0247 -179.9839 179.9691 0.0098 0.0082 -179.9834 -179.9851 0.0233 -0.0076 -179.9916 179.9858 0.0018 -179.9729 1.6307 -0.0119 -178.4084 0.0074 -179.9869 179.9989 0.0046 179.9881 60.5042 -60.5242 -0.0033 -119.4872 119.4843 0.0078 -179.9871 179.9923 -0.0026 -179.9956 -1.6636 0.0115 178.3435 179.9975 -0.0077 -0.0096 179.9852 -0.0067 179.9999 179.9879 -0.0055 -179.3968 -58.5364 59.6789 59.2368 -179.9028 -61.6875 -59.8564 61.004 179.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5940 LenP2D= 20103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.59D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00588 0.00756 0.01372 0.01554 0.01691 0.01823 0.02032 0.02051 0.02065 0.02085 0.02131 0.02149 0.02173 0.02177 0.02201 0.02331 0.05149 0.05410 0.05658 0.05740 0.05811 0.07190 0.07228 0.11196 0.13677 0.13810 0.15803 0.16000 0.16000 0.16001 0.16009 0.16020 0.16055 0.16093 0.16102 0.17267 0.22071 0.22458 0.23327 0.23607 0.24430 0.24858 0.25003 0.25009 0.25321 0.29004 0.30288 0.31545 0.32453 0.33983 0.34050 0.34182 0.34212 0.34224 0.34239 0.34337 0.34387 0.34649 0.35160 0.35181 0.35300 0.35602 0.36465 0.40929 0.42014 0.43096 0.43396 0.45584 0.46021 0.46803 0.49068 0.54648 0.57312 0.87999 RFO step: Lambda=-7.00474336D-07. 1 2 3 0.00104982 0.00000196 0.00000000 0.00000071 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.63946 2.76792 2.63233 2.80050 2.35396 2.69675 2.75424 2.69828 2.66497 2.61606 2.85915 2.64080 2.06826 2.66907 2.69598 2.06370 2.06617 2.75153 2.06630 2.08197 2.09047 2.09054 2.88201 2.09510 2.09516 2.08812 2.08472 2.08468 2.11749 2.06106 2.06984 2.04437 2.16898 2.12359 2.02214 2.13746 2.08074 2.09681 2.10564 2.12086 2.08392 2.07841 2.17057 2.01148 2.10113 2.07092 2.06319 2.14907 2.09163 2.12427 2.06729 2.16176 2.11433 2.00709 1.93931 1.93961 1.94007 1.88636 1.88626 1.86955 2.03529 2.01295 2.23494 1.86474 1.90371 1.90336 1.94635 1.94620 1.89855 1.91806 1.93297 1.93362 1.89307 1.89316 1.89193 0.00128 -3.14000 3.14086 -0.00150 -0.00255 3.13949 -3.14158 -1.03541 1.03581 -0.00034 3.14093 3.14150 -0.00042 -0.00030 3.14145 3.14103 -0.00041 0.00060 -3.14123 -3.14073 0.00063 3.14114 0.00004 -0.00014 -3.14124 -0.00001 3.14146 3.14143 -0.00029 -3.14073 1.04121 -1.03930 0.00102 -2.10022 2.10245 -0.00023 3.14126 -3.14158 -0.00010 -3.14058 0.00050 0.00054 -3.14157 3.14079 -0.00069 -0.00036 3.14133 0.00088 -3.14158 -3.14060 0.00012 -3.13713 -1.04582 1.05423 1.06733 -3.12455 -1.02451 -1.05890 1.03241 3.13245 0.00009 -0.00033 0.00015 0.00015 0.00041 0.00003 -0.00008 0.00004 -0.00003 0.00007 0.00000 -0.00005 0.00001 -0.00003 0.00006 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00008 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00032 -0.00124 0.00003 -0.00057 0.00043 0.00018 0.00005 0.00000 -0.00016 0.00004 -0.00003 0.00005 0.00005 0.00019 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00003 0.00005 0.00006 0.00006 0.00015 0.00021 0.00007 0.00001 0.00002 0.00000 -0.00009 0.00002 -0.00018 0.00016 -0.00013 -0.00010 0.00023 -0.00015 -0.00001 0.00016 0.00010 -0.00008 -0.00002 0.00000 -0.00012 0.00012 -0.00020 0.00032 -0.00012 -0.00008 0.00005 0.00003 -0.00013 0.00031 -0.00018 -0.00003 -0.00004 -0.00002 0.00011 0.00010 -0.00011 0.00009 0.00039 -0.00048 -0.00001 0.00041 0.00012 -0.00004 -0.00008 -0.00038 -0.00018 0.00003 -0.00019 0.00007 0.00007 0.00021 -0.00021 -0.00002 -0.00012 0.00025 -0.00026 -0.00021 -0.00054 -0.00036 -0.00050 0.00004 -0.00017 0.00009 -0.00012 0.00007 -0.00011 0.00002 -0.00017 0.00016 -0.00002 0.00022 0.00003 -0.00011 0.00014 0.00008 0.00034 -0.00002 -0.00007 0.00017 0.00012 -0.00007 -0.00016 0.00002 -0.00026 -0.00035 -0.00017 -0.00018 -0.00006 0.00001 0.00012 -0.00003 -0.00030 -0.00009 -0.00036 0.00009 -0.00002 0.00014 0.00003 -0.00014 0.00028 -0.00009 0.00033 -0.00110 -0.00111 -0.00095 -0.00157 -0.00158 -0.00142 -0.00100 -0.00101 -0.00085 0.00015 -0.00063 0.00030 0.00042 0.00029 -0.00006 -0.00016 0.00004 -0.00002 0.00004 0.00000 -0.00012 0.00001 -0.00015 0.00009 -0.00007 -0.00004 -0.00006 -0.00006 -0.00008 0.00000 -0.00002 0.00008 -0.00006 -0.00009 -0.00002 -0.00007 -0.00004 0.00004 0.00022 0.00006 -0.00007 0.00001 -0.00013 -0.00001 0.00014 -0.00002 0.00010 -0.00008 -0.00004 -0.00017 0.00021 0.00011 -0.00011 0.00000 -0.00008 0.00000 0.00008 0.00006 0.00024 -0.00030 -0.00012 -0.00007 0.00020 0.00000 0.00011 -0.00005 0.00000 0.00003 -0.00010 0.00015 0.00017 -0.00032 0.00018 -0.00056 0.00019 0.00012 0.00007 0.00000 0.00022 -0.00004 -0.00005 -0.00006 -0.00012 0.00006 0.00020 -0.00024 -0.00004 -0.00006 0.00293 0.00276 -0.00090 -0.00097 -0.00119 -0.00013 0.00034 -0.00018 0.00029 -0.00008 0.00040 -0.00003 0.00045 -0.00050 0.00005 -0.00054 0.00000 0.00033 -0.00005 -0.00012 -0.00050 0.00022 0.00031 -0.00026 -0.00017 -0.00039 -0.00046 -0.00038 0.00010 0.00003 0.00011 0.00052 0.00032 -0.00002 -0.00022 -0.00005 0.00035 0.00013 0.00052 -0.00016 0.00003 -0.00033 -0.00013 -0.00015 -0.00018 -0.00024 -0.00026 -0.00117 -0.00114 -0.00113 -0.00066 -0.00063 -0.00062 -0.00079 -0.00076 -0.00075 0.00047 -0.00187 0.00033 -0.00015 0.00072 0.00012 -0.00011 0.00004 -0.00019 0.00008 -0.00003 -0.00007 0.00006 0.00004 0.00007 -0.00006 -0.00003 -0.00002 -0.00003 -0.00005 0.00005 0.00004 0.00015 0.00009 0.00013 0.00005 -0.00006 -0.00002 0.00003 0.00013 0.00009 -0.00025 0.00017 -0.00026 -0.00011 0.00037 -0.00017 0.00010 0.00007 0.00006 -0.00025 0.00019 0.00011 -0.00023 0.00012 -0.00028 0.00032 -0.00004 -0.00002 0.00029 -0.00027 -0.00025 0.00024 0.00001 -0.00004 0.00006 -0.00007 0.00011 0.00014 -0.00021 0.00024 0.00056 -0.00080 0.00017 -0.00016 0.00031 0.00008 -0.00001 -0.00038 0.00004 -0.00001 -0.00024 0.00000 -0.00006 0.00026 -0.00001 -0.00026 -0.00016 0.00019 0.00266 0.00255 -0.00144 -0.00133 -0.00170 -0.00009 0.00017 -0.00008 0.00018 -0.00001 0.00029 -0.00001 0.00028 -0.00033 0.00002 -0.00033 0.00003 0.00021 0.00009 -0.00004 -0.00016 0.00020 0.00024 -0.00009 -0.00006 -0.00046 -0.00062 -0.00036 -0.00016 -0.00032 -0.00006 0.00034 0.00026 -0.00001 -0.00010 -0.00009 0.00004 0.00004 0.00017 -0.00008 0.00001 -0.00019 -0.00011 -0.00029 0.00011 -0.00032 0.00007 -0.00227 -0.00224 -0.00207 -0.00223 -0.00221 -0.00204 -0.00179 -0.00177 -0.00160 2.63993 2.76605 2.63266 2.80035 2.35468 2.69687 2.75413 2.69832 2.66479 2.61614 2.85912 2.64074 2.06831 2.66911 2.69604 2.06364 2.06614 2.75151 2.06627 2.08192 2.09052 2.09058 2.88216 2.09519 2.09529 2.08817 2.08466 2.08466 2.11753 2.06119 2.06992 2.04412 2.16915 2.12333 2.02202 2.13783 2.08057 2.09691 2.10571 2.12092 2.08367 2.07860 2.17068 2.01126 2.10125 2.07064 2.06351 2.14904 2.09162 2.12456 2.06701 2.16151 2.11457 2.00711 1.93928 1.93967 1.94000 1.88647 1.88639 1.86934 2.03554 2.01351 2.23414 1.86491 1.90356 1.90367 1.94643 1.94619 1.89817 1.91811 1.93296 1.93338 1.89307 1.89310 1.89220 0.00127 -3.14026 3.14069 -0.00131 0.00011 -3.14114 3.14017 -1.03674 1.03411 -0.00043 3.14110 3.14142 -0.00024 -0.00031 -3.14145 3.14102 -0.00012 0.00027 -3.14120 -3.14106 0.00065 3.14136 0.00013 -0.00017 -3.14140 0.00019 -3.14148 3.14133 -0.00034 -3.14119 1.04059 -1.03966 0.00086 -2.10054 2.10239 0.00011 3.14152 3.14159 -0.00020 -3.14066 0.00054 0.00057 -3.14141 3.14072 -0.00069 -0.00055 3.14123 0.00059 -3.14147 -3.14092 0.00020 -3.13940 -1.04806 1.05215 1.06509 -3.12676 -1.02654 -1.06070 1.03064 3.13085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000055 0.004517 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.993791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 12 14 14 14 15 15 15 5 13 8 14 13 5 6 7 9 11 12 10 16 9 10 17 18 13 19 20 21 22 15 23 24 25 26 27 1.3967 1.4647 1.393 1.482 1.2457 1.4271 1.4575 1.4279 1.4102 1.3844 1.513 1.3975 1.0945 1.4124 1.4266 1.0921 1.0934 1.456 1.0934 1.1017 1.1062 1.1063 1.5251 1.1087 1.1087 1.105 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 8 5 5 6 1 1 4 4 4 11 4 4 10 2 2 9 5 5 8 7 7 8 6 6 13 6 6 6 20 20 21 1 1 3 2 2 2 15 15 23 14 14 14 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 6 7 7 4 9 9 11 12 12 10 16 16 9 10 10 8 17 17 8 18 18 13 19 19 20 21 22 21 22 22 3 11 11 15 23 24 23 24 24 25 26 27 26 27 27 121.3234 118.0899 118.593 117.1336 124.2734 121.6726 115.8599 122.4676 119.2176 120.1383 120.6441 121.5162 119.3997 119.084 124.3644 115.2495 120.386 118.6549 118.2123 123.1328 119.8417 121.7116 118.4467 123.8597 121.1422 114.998 111.1145 111.1314 111.1576 108.0804 108.0745 107.1171 116.6137 115.3337 128.0526 106.8419 109.0747 109.0544 111.5174 111.5092 108.7789 109.897 110.751 110.7881 108.4647 108.4699 108.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 5 5 14 14 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 11 11 11 4 4 16 16 2 2 10 10 2 2 9 9 6 6 19 19 2 2 2 23 23 23 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 5 5 13 13 8 8 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 4 9 3 11 9 10 15 23 24 1 9 1 9 11 12 11 12 10 16 10 16 8 17 8 17 13 19 13 19 20 21 22 20 21 22 8 18 8 18 5 17 5 17 7 18 7 18 1 3 1 3 25 26 27 25 26 27 25 26 0.0734 -179.9088 179.9578 -0.086 -0.1463 -180.1202 180.0008 -59.3246 59.3474 -0.0193 179.9618 179.9947 -0.0243 -0.0172 -180.0083 179.9678 -0.0233 0.0346 -179.979 -179.9506 0.0358 179.9743 0.0024 -0.0078 -179.9797 -0.0006 -180.0074 179.9904 -0.0164 -179.9504 59.6572 -59.5478 0.0587 -120.3337 120.4613 -0.013 179.9809 180.0006 -0.0056 -179.9419 0.0285 0.0307 -179.9989 179.9543 -0.0398 -0.0208 179.9852 0.0504 -179.9994 -179.9431 0.0071 -179.7441 -59.9209 60.4027 61.1533 -179.0235 -58.7 -60.6708 59.1525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770977 0.000000 2.286815 7.057751 0.000000 2.442849 4.180861 4.081814 0.000000 1.409291 3.650651 3.565783 1.395663 0.000000 2.829154 5.648670 3.575151 1.469197 2.463898 0.000000 3.699762 3.665358 5.481201 1.401352 2.392928 2.531724 0.000000 3.666236 1.360537 5.929537 2.820332 2.403757 4.288230 2.423618 0.000000 2.386621 2.384432 4.673435 2.445092 1.396053 3.767644 2.792116 1.390886 0.000000 4.172284 2.386427 6.263524 2.434562 2.764108 3.805239 1.399610 1.393737 2.408837 0.000000 2.434012 6.366770 2.354776 2.421248 2.787191 1.340498 3.722558 5.040396 4.182289 4.854803 0.000000 4.329806 6.569361 4.830398 2.570859 3.835281 1.500676 2.998962 5.237863 5.015090 4.398545 2.475727 0.000000 1.386158 6.042344 1.226147 2.855750 2.439441 2.473833 4.255082 4.840084 3.676493 5.068994 1.472664 3.856114 0.000000 4.978719 1.426973 7.196447 4.997619 4.154197 6.415384 4.757726 2.378218 2.784049 3.614094 6.921617 7.499290 6.333949 0.000000 6.457295 2.394909 8.661389 6.310740 5.592104 7.745230 5.869063 3.603776 4.249693 4.598007 8.332735 8.721354 7.798001 1.513916 0.000000 4.607642 4.521248 6.154571 2.174640 3.393954 2.798021 1.086886 3.392308 3.878295 2.136771 4.122421 2.676428 4.943616 5.693570 6.684464 0.000000 2.562758 2.667043 4.733911 3.409604 2.138414 4.602204 3.876855 2.174383 1.085750 3.408589 4.770383 5.948201 3.948365 2.538135 4.041200 4.963339 0.000000 5.259278 2.633301 7.336331 3.413188 3.851074 4.681503 2.153110 2.155905 3.395829 1.087009 5.823623 5.026960 6.133529 3.959493 4.630855 2.443133 4.315540 0.000000 3.393561 7.446350 2.585611 3.424507 3.872027 2.114879 4.636716 6.113347 5.266219 5.851416 1.085943 2.697812 2.179501 8.001988 9.408997 4.869864 5.823473 6.776375 0.000000 4.850493 7.600682 4.838589 3.496496 4.626256 2.163236 4.081087 6.254557 5.902572 5.479014 2.605769 1.095848 4.078305 8.473671 9.730827 3.759213 6.764450 6.122807 2.360536 0.000000 4.826519 6.559741 5.489560 2.874449 4.180807 2.149212 2.982926 5.281333 5.229683 4.319632 3.192495 1.095221 4.486372 7.634452 8.828937 2.475982 6.202435 4.818737 3.451385 1.762698 0.000000 4.826606 6.559800 5.489574 2.874600 4.181061 2.149242 2.982907 5.281416 5.229846 4.319587 3.192511 1.095273 4.486393 7.484823 8.587649 2.475659 6.210271 4.818538 3.451432 1.762777 1.782445 0.000000 4.526282 2.098795 6.655103 4.740746 3.831856 6.073585 4.680223 2.537094 2.605373 3.736066 6.482261 7.211255 5.842041 1.097272 2.119282 5.642648 2.316607 4.234575 7.537298 8.133368 7.501168 7.140895 0.000000 4.940893 2.064699 7.081034 5.340594 4.321365 6.711763 5.279661 2.881981 2.949143 4.225447 7.075594 7.899295 6.326065 1.095475 2.148177 6.272945 2.378427 4.670152 8.147468 8.830133 8.001630 8.023755 1.791561 0.000000 6.896691 3.352179 9.001652 7.056411 6.205228 8.449931 6.754459 4.464956 4.875542 5.551445 8.916126 9.508739 8.245436 2.161978 1.093685 7.614462 4.466546 5.665902 9.979800 10.481024 9.691660 9.380572 2.457148 2.496036 0.000000 7.075622 2.648891 9.315861 6.807171 6.150173 8.270218 6.252559 3.996692 4.783472 4.903217 8.918803 9.191059 8.425414 2.158290 1.095064 7.013920 4.609692 4.787079 10.003374 10.228153 9.175104 9.102062 3.042549 2.498488 1.779626 0.000000 6.768815 2.658113 8.972329 6.322820 5.792452 7.736120 5.732077 3.733656 4.556772 4.466683 8.430488 8.582197 8.043786 2.158531 1.095033 6.434001 4.557325 4.344779 9.487478 9.607970 8.713571 8.314849 2.468746 3.062790 1.780039 1.758994 0.000000 1.1936935 0.3376428 0.2677698 -9.98134 -9.96108 -9.94401 -9.93134 -9.92648 -9.91778 -9.91679 -9.91375 -9.90818 -9.89532 -1.03061 -1.00674 -0.95165 -0.81400 -0.77264 -0.72608 -0.70663 -0.68156 -0.66733 -0.60955 -0.60271 -0.56003 -0.55617 -0.51901 -0.48960 -0.47441 -0.46553 -0.45040 -0.42574 -0.41861 -0.40491 -0.39502 -0.39430 -0.37497 -0.37057 -0.36828 -0.36254 -0.35553 -0.35109 -0.33938 -0.33569 -0.30997 -0.30228 -0.29916 -0.28749 -0.25370 -0.23102 -0.22071 -0.20586 -0.08649 -0.05171 -0.03018 0.03946 0.05323 0.07044 0.08239 0.08597 0.09659 0.10422 0.11615 0.11946 0.13696 0.14298 0.15508 0.15762 0.15905 0.15991 0.16167 0.16894 0.17819 0.18800 0.20254 0.20656 0.21453 0.22578 0.23382 0.23825 0.24320 0.25640 0.26609 0.26907 0.27575 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82428 -18.80227 -18.74644 -10.02518 -9.98782 -9.98134 -9.96108 -9.94401 -9.93134 -9.92648 -9.91778 -9.91679 -9.91375 -9.90818 -9.89532 -1.03061 -1.00674 -0.95165 -0.81400 -0.77264 -0.72608 -0.70663 -0.68156 -0.66733 -0.60955 -0.60271 -0.56003 -0.55617 -0.51901 -0.48960 -0.47441 -0.46553 -0.45040 -0.42574 -0.41861 -0.40491 -0.39502 -0.39430 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13230 0.85934 0.94844 0.88249 1.04714 1.17047 1.23794 0.16146 0.33394 0.45294 1.13220 0.85947 0.93787 0.88716 1.05830 1.15363 1.26650 0.22667 0.27986 0.43379 1.13249 0.85917 0.97589 0.84704 1.19773 1.17322 1.02099 0.34390 0.28373 0.36728 1.17420 0.81382 0.74711 0.45078 0.91804 0.91696 0.83102 -0.08372 -0.23545 0.22437 1.17439 0.81369 0.76919 0.34513 0.90049 0.82945 0.82442 -0.03335 -0.03028 0.18747 1.17442 0.81385 0.76540 0.32070 0.91326 0.93999 0.72807 -0.17934 -0.09547 0.20068 1.17434 0.81399 0.75076 0.56684 0.92575 0.94526 0.76035 0.04158 0.13522 0.24802 1.17438 0.81398 0.77851 0.25895 0.78961 0.97287 0.80860 -0.01904 -0.14357 0.18535 1.17420 0.81402 0.74175 0.55424 0.91069 0.94943 0.82390 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-686.6597 -212.1306 2.2228 -5.2070 22.4643 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859218 0.000000 2.309064 7.167769 0.000000 2.465873 4.243246 4.149475 0.000000 1.396740 3.736950 3.588561 1.427059 0.000000 2.859414 5.700341 3.675587 1.457479 2.480235 0.000000 3.735527 3.672712 5.572549 1.427869 2.435963 2.550873 0.000000 3.674782 1.392970 5.968287 2.853837 2.427756 4.309846 2.443835 0.000000 2.378648 2.481196 4.686680 2.487166 1.410244 3.795058 2.836466 1.412410 0.000000 4.205826 2.381405 6.339507 2.465322 2.810309 3.822926 1.397453 1.426649 2.463476 0.000000 2.467913 6.468384 2.430573 2.451625 2.816548 1.384361 3.785652 5.092296 4.225535 4.915586 0.000000 4.372397 6.613424 4.948389 2.574447 3.869340 1.512995 3.023965 5.274439 5.060611 4.421402 2.518093 0.000000 1.464719 6.196639 1.245664 2.907731 2.494677 2.506525 4.333477 4.920344 3.747391 5.157112 1.456048 3.886650 0.000000 5.103947 1.481959 7.331810 5.173309 4.300494 6.588392 4.908038 2.465882 2.891469 3.746273 7.116777 7.689912 6.549594 0.000000 6.628861 2.414906 8.852674 6.551567 5.787071 7.993560 6.086468 3.726037 4.386576 4.784369 8.601190 8.998799 8.072593 1.525093 0.000000 4.638387 4.534343 6.242998 2.184263 3.433282 2.797188 1.094474 3.432160 3.930892 2.153527 4.166882 2.675280 4.999781 5.864966 6.936778 0.000000 2.552773 2.805468 4.721104 3.455861 2.153484 4.633718 3.927703 2.207632 1.092062 3.472729 4.809142 5.997191 4.017300 2.617921 4.133383 5.022176 0.000000 5.298178 2.559125 7.425857 3.464379 3.903290 4.726801 2.180511 2.171826 3.440497 1.093369 5.908079 5.085068 6.234003 4.038954 4.765285 2.504329 4.366348 0.000000 3.440190 7.553109 2.685948 3.457930 3.909022 2.162808 4.703414 6.172090 5.317038 5.916061 1.093438 2.745512 2.159001 8.208501 9.694512 4.915792 5.869768 6.867378 0.000000 4.881688 7.649558 4.945955 3.494896 4.648822 2.168853 4.109567 6.289105 5.939574 5.505211 2.620580 1.101733 4.076610 8.664762 10.013679 3.766168 6.802249 6.186649 2.381933 0.000000 4.880153 6.591066 5.621266 2.885816 4.224952 2.172482 3.001534 5.317882 5.281794 4.335198 3.251993 1.106230 4.537071 7.747997 8.983688 2.464841 6.263806 4.868074 3.516374 1.787191 0.000000 4.880315 6.591222 5.622500 2.885497 4.224836 2.172837 3.000715 5.317714 5.281677 4.334687 3.253033 1.106265 4.538085 7.747687 8.983758 2.463438 6.263860 4.867492 3.517652 1.787153 1.779873 0.000000 4.819906 2.121143 6.961776 5.177200 4.179608 6.528949 5.093837 2.746828 2.831655 4.074590 6.934797 7.709804 6.261768 1.108678 2.189845 6.092402 2.369337 4.502542 8.010296 8.635435 7.923937 7.718246 0.000000 4.817305 2.120910 6.958224 5.176545 4.177993 6.527892 5.094365 2.746686 2.829826 4.075561 6.932777 7.709393 6.258842 1.108713 2.189768 6.093394 2.365712 4.504330 8.008226 8.634866 7.718690 7.923253 1.802725 0.000000 7.094554 3.386772 9.218902 7.339857 6.426207 8.752187 7.015389 4.594995 5.017841 5.766887 9.233485 9.849960 8.558253 2.166554 1.104986 7.917824 4.542632 5.831074 10.320219 10.830776 9.877637 9.878295 2.536775 2.533560 0.000000 7.087689 2.666443 9.331960 6.804518 6.163476 8.248668 6.213596 3.993567 4.807567 4.878384 8.938879 9.163911 8.501454 2.176040 1.103186 6.984313 4.678960 4.714559 10.026158 10.200455 9.014723 9.189610 3.106491 2.535910 1.791699 0.000000 7.090250 2.670988 9.334854 6.808341 6.166571 8.252670 6.217804 3.997341 4.810368 4.882701 8.942613 9.168291 8.504647 2.176489 1.103163 6.988714 4.680866 4.719162 10.029980 10.204700 9.194205 9.019258 2.533727 3.106796 1.791739 1.789488 0.000000 1.1724102 0.3246618 0.2555004 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5912 LenP2D= 19904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.956272848076 -688.861708972586 0.094563875490 -689.110257618441 -0.248548645855 -689.186357068278 -0.076099449837 -689.253001011162 -0.066643942884 -689.259810958458 -0.006809947296 -689.260506306153 -0.000695347695 -689.260635693329 -0.000129387176 -689.260650552437 -0.000014859108 -689.260756081889 -0.000105529452 -689.260756107212 -0.000000025323 -689.260756290317 -0.000000183105 -689.260756328236 -0.000000037919 -689.260756361497 -0.000000033260 -689.260756362879 -0.000000001382 -689.260756362920 -0.000000000042 -689.260756362913 0.000000000007 -689.260756362912 0.000000000001 -689.260756363 18 6.868568077989e+02 -3.491747765118e+03 1.173878161634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20455513e+00 1.62766523e+00 3.68422266e-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 8 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 0.027184687 -0.008190971 -0.002971116 0.016449186 0.028321602 -0.002777905 -0.010454980 -0.039455826 -0.001269265 -0.024324445 0.010558380 0.002970783 0.001411187 -0.017033192 -0.000653527 0.021368865 0.026239778 -0.000177560 0.013004231 0.007212096 -0.001974509 -0.008075585 -0.008338687 -0.001230996 -0.014285490 -0.016835746 -0.000275197 -0.003674686 0.023419176 -0.000674655 -0.009395698 -0.025382753 -0.000652559 -0.002643837 0.000130920 0.000250614 -0.024132073 0.038950290 0.004094880 0.016986412 -0.021537248 0.007473663 0.005596770 0.007831424 -0.003900518 -0.003869657 0.003510978 0.000746916 0.000763242 -0.004342513 -0.000133136 0.005123053 0.001982359 -0.000101661 -0.004673396 -0.003277589 0.000185431 -0.004228103 -0.002254642 0.000242410 0.002923041 0.005779622 -0.003958289 0.003633796 0.005280903 0.003984855 -0.008920125 -0.001864064 0.002480162 -0.002029588 -0.008179527 -0.004375414 0.002118008 -0.006105714 0.002013627 0.004366873 0.000461337 -0.004714594 -0.000221687 0.003119607 0.005397560 0.039455826 0.011889297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.278032502165 -689.278044933868 -0.000012431703 -689.278037936609 0.000006997259 -689.278046053328 -0.000008116719 -689.278046360998 -0.000000307670 -689.278046368787 -0.000000007789 -689.278046370236 -0.000000001449 -689.278046370332 -0.000000000096 -689.278046370357 -0.000000000025 -689.278046370 9 6.859777039660e+02 -3.461860333937e+03 1.159582853197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816974 -18.807603 -18.751204 -10.025734 -9.988886 -9.986435 -9.968598 -9.952990 -9.933332 -9.928970 -9.921512 -9.921132 -9.919314 -9.913578 -9.903027 -1.008016 -0.984479 -0.941231 -0.801771 -0.766077 -0.718915 -0.698736 -0.677154 -0.666523 -0.601146 -0.592634 -0.560884 -0.550319 -0.511233 -0.485778 -0.464823 -0.459440 -0.442533 -0.415917 -0.413827 -0.403218 -0.393951 -0.388012 -0.372067 -0.364980 -0.364811 -0.363866 -0.357583 -0.345300 -0.337313 -0.336607 -0.310773 -0.300940 -0.297059 -0.294769 -0.252958 -0.227165 -0.225671 -0.201533 -0.095323 -0.050948 -0.032806 0.034282 0.040184 0.058964 0.075306 0.080089 0.087438 0.100798 0.109032 0.117104 0.132690 0.138537 0.147206 0.150916 0.152135 0.154748 0.157102 0.166608 0.170756 0.175149 0.193845 0.198000 0.206767 0.222607 0.228279 0.239118 0.247690 0.258078 0.259850 0.267131 0.272448 0.276269 0.287488 0.295841 0.298697 0.300110 0.314706 0.328409 0.334348 0.343808 0.350901 0.358019 0.362446 0.375629 0.379012 0.396399 0.397047 0.410631 0.413670 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85924 0.95340 0.90235 1.03484 1.15588 1.22819 0.20252 0.32621 0.45937 1.13234 0.85932 0.94643 0.90788 1.02619 1.10468 1.29579 0.23155 0.28392 0.46665 1.13254 0.85913 0.97920 0.85476 1.22012 1.12446 1.02770 0.37067 0.26301 0.37285 1.17424 0.81387 0.74406 0.47702 0.91120 0.90184 0.83268 -0.09980 -0.22136 0.23505 1.17443 0.81370 0.77022 0.36861 0.89856 0.83297 0.80137 -0.03351 -0.02242 0.18938 1.17447 0.81389 0.76494 0.36489 0.91456 0.92652 0.71185 -0.18699 -0.09466 0.20458 1.17437 0.81400 0.75084 0.57057 0.92415 0.93674 0.75402 0.04399 0.13357 0.25158 1.17448 0.81400 0.77844 0.31235 0.77252 0.96108 0.79243 -0.02936 -0.13497 0.19682 1.17423 0.81407 0.73934 0.56163 0.89841 0.93907 0.82894 0.10140 0.16914 0.28262 1.17432 0.81409 0.74624 0.56456 0.93141 0.91152 0.79128 0.10140 0.12274 0.24522 1.17431 0.81408 0.74701 0.56148 0.94661 0.88416 0.81079 0.22098 0.06152 0.26502 1.17417 0.81430 0.72213 0.74113 0.92760 0.88381 0.92787 0.24131 0.16590 0.21254 1.17463 0.81391 0.80182 0.24368 0.75925 0.92598 0.76082 0.12429 0.10075 0.16942 1.17443 0.81420 0.74870 0.61325 0.88369 0.72775 0.96793 0.05916 0.07391 0.18008 1.17421 0.81433 0.72489 0.69301 0.85500 0.92802 0.93851 0.11557 0.20712 0.23347 0.51653 0.23794 0.50967 0.20610 0.51094 0.23374 0.51002 0.23732 0.51014 0.24920 0.50603 0.25378 0.50602 0.25384 0.51423 0.26887 0.51424 0.26901 0.50704 0.28044 0.50820 0.25843 0.50827 0.25845 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 O 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 -0.254402 -0.254773 -0.204445 0.231204 0.206695 0.405959 -0.353829 0.362208 -0.508853 -0.402775 -0.485965 -0.810761 0.125457 -0.243094 -0.684145 0.245528 0.284222 0.255313 0.252661 0.240662 0.240188 0.240137 0.216895 0.216745 0.212523 0.233363 0.233283 0.00000 1.28922518e+00 1.62631519e+00 4.78440721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2769 4.1337 0.1216 5.2764 -80.0525 -90.7897 -89.6156 -23.4818 0.5379 -0.3298 6.7668 -3.9704 -2.7964 -23.4818 0.5379 -0.3298 38.6281 43.8458 -27.1562 33.7986 21.1927 -6.3924 -3.4633 -7.0089 -7.7355 -1.2856 -3881.8440 -1216.1896 -120.8228 -209.5274 -51.3726 -48.9666 0.5120 -64.0399 -1.6984 -954.1506 -714.2400 -219.2215 -7.2317 -20.1672 27.9070 0 -689.2780464 8.801E-9 1.207E-4 5.0309286,-2.9519077,-2.0790208,-17.4581464,0.399928,-0.2451949 C01 [X(C12H12O3)] 1.2892252 1.6263152 0.0478441 @ -0.000397102 -0.000061108 -0.000021847 0.000081316 0.000162908 0.000073676 -0.000232447 -0.000335456 -0.000031505 -0.000184467 0.000001762 -0.000002382 0.000153104 0.000090025 -0.000018029 0.000136768 0.000063661 0.000030613 0.000143225 -0.000010248 -0.000025299 -0.000174913 -0.000105310 -0.000021078 -0.000008311 -0.000046163 0.000016795 -0.000092340 0.000117712 -0.000004600 -0.000107565 -0.000127858 -0.000025415 -0.000060888 -0.000028850 -0.000010937 0.000616784 0.000406270 0.000096418 0.000102064 -0.000141785 -0.000043010 0.000030142 0.000053845 -0.000013351 -0.000038051 0.000001123 -0.000003210 0.000006721 0.000015636 0.000008356 0.000031681 -0.000036197 0.000001364 0.000009189 0.000002348 -0.000004231 0.000016964 -0.000009143 -0.000005215 0.000012544 0.000017046 -0.000000776 0.000016853 0.000012474 -0.000004847 -0.000038366 0.000013312 -0.000001525 -0.000012596 -0.000009597 0.000000518 0.000014571 -0.000005839 0.000010442 -0.000011869 -0.000029340 -0.000003403 -0.000013011 -0.000011227 0.000002478 192.12659999999994 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000066595 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29106.inp" -scrdir="/scratch/" chk=000066595-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066595 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000529 0.000117 0.007103 0.001807 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.288859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.0217473788 174 408 174 54 54 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 27 27 27 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859218 0.000000 2.309063 7.167768 0.000000 2.465874 4.243245 4.149475 0.000000 1.396740 3.736950 3.588561 1.427059 0.000000 2.859413 5.700341 3.675587 1.457479 2.480235 0.000000 3.735527 3.672712 5.572549 1.427868 2.435964 2.550873 0.000000 3.674782 1.392970 5.968286 2.853837 2.427756 4.309846 2.443835 0.000000 2.378648 2.481196 4.686680 2.487166 1.410244 3.795058 2.836466 1.412410 0.000000 4.205826 2.381405 6.339506 2.465322 2.810310 3.822926 1.397453 1.426649 2.463475 0.000000 2.467913 6.468384 2.430573 2.451626 2.816548 1.384360 3.785652 5.092296 4.225535 4.915586 0.000000 4.372397 6.613423 4.948389 2.574446 3.869340 1.512995 3.023964 5.274438 5.060610 4.421402 2.518092 0.000000 1.464719 6.196638 1.245664 2.907731 2.494676 2.506524 4.333477 4.920344 3.747391 5.157112 1.456047 3.886650 0.000000 5.103948 1.481959 7.331811 5.173310 4.300495 6.588393 4.908039 2.465882 2.891469 3.746274 7.116778 7.689912 6.549594 0.000000 6.628861 2.414906 8.852674 6.551567 5.787071 7.993560 6.086468 3.726037 4.386576 4.784369 8.601190 8.998798 8.072593 1.525093 0.000000 4.638387 4.534343 6.242998 2.184262 3.433282 2.797188 1.094473 3.432159 3.930892 2.153527 4.166882 2.675280 4.999780 5.864966 6.936778 0.000000 2.552773 2.805469 4.721103 3.455862 2.153484 4.633718 3.927703 2.207632 1.092062 3.472729 4.809142 5.997191 4.017300 2.617922 4.133383 5.022176 0.000000 5.298178 2.559125 7.425856 3.464379 3.903291 4.726801 2.180511 2.171826 3.440496 1.093369 5.908079 5.085068 6.234002 4.038954 4.765284 2.504330 4.366348 0.000000 3.440189 7.553108 2.685949 3.457930 3.909021 2.162807 4.703413 6.172089 5.317038 5.916061 1.093438 2.745511 2.159000 8.208501 9.694512 4.915791 5.869768 6.867378 0.000000 4.881688 7.649558 4.945955 3.494896 4.648822 2.168854 4.109567 6.289105 5.939575 5.505211 2.620581 1.101733 4.076610 8.664762 10.013679 3.766168 6.802249 6.186649 2.381933 0.000000 4.880153 6.591065 5.621266 2.885816 4.224952 2.172482 3.001533 5.317882 5.281794 4.335198 3.251993 1.106229 4.537071 7.747997 8.983688 2.464841 6.263806 4.868074 3.516374 1.787191 0.000000 4.880314 6.591221 5.622500 2.885496 4.224836 2.172837 3.000714 5.317713 5.281677 4.334686 3.253033 1.106265 4.538084 7.747686 8.983757 2.463437 6.263860 4.867491 3.517651 1.787153 1.779872 0.000000 4.819907 2.121143 6.961776 5.177201 4.179609 6.528949 5.093838 2.746828 2.831656 4.074590 6.934797 7.709804 6.261769 1.108678 2.189845 6.092402 2.369338 4.502542 8.010296 8.635436 7.923938 7.718245 0.000000 4.817304 2.120910 6.958223 5.176544 4.177992 6.527891 5.094365 2.746685 2.829826 4.075561 6.932777 7.709392 6.258842 1.108714 2.189769 6.093394 2.365712 4.504329 8.008225 8.634866 7.718689 7.923252 1.802725 0.000000 7.094554 3.386772 9.218901 7.339857 6.426207 8.752187 7.015389 4.594995 5.017840 5.766887 9.233485 9.849959 8.558253 2.166553 1.104987 7.917824 4.542633 5.831073 10.320218 10.830776 9.877637 9.878294 2.536775 2.533560 0.000000 7.087689 2.666444 9.331960 6.804519 6.163476 8.248668 6.213597 3.993567 4.807567 4.878385 8.938879 9.163911 8.501455 2.176039 1.103186 6.984313 4.678961 4.714559 10.026158 10.200455 9.014723 9.189609 3.106491 2.535911 1.791699 0.000000 7.090250 2.670988 9.334854 6.808341 6.166571 8.252670 6.217804 3.997341 4.810368 4.882701 8.942613 9.168291 8.504647 2.176489 1.103163 6.988713 4.680866 4.719162 10.029980 10.204700 9.194205 9.019257 2.533727 3.106797 1.791739 1.789488 0.000000 C12H12O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,14,10,7,11,9,6,8,4,5,13,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:27OOO1C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s5s8;s7s8;s6;s6;s1s3s11;s2;s14;s7;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1724102 0.3246618 0.2555005 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= 6555 NPrTT= 33762 LenC2= 5912 LenP2D= 19904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.988570704832 -689.060709130699 -0.072138425867 -689.054227866375 0.006481264324 -688.857366303974 0.196861562400 -689.265404374884 -0.408038070910 -689.271732135323 -0.006327760439 -689.277516831280 -0.005784695957 -689.277890321599 -0.000373490319 -689.277941432327 -0.000051110728 -689.277944671504 -0.000003239177 -689.278029684777 -0.000085013273 -689.278029619308 0.000000065469 -689.278029806307 -0.000000186999 -689.278029871598 -0.000000065291 -689.278029898078 -0.000000026480 -689.278029900280 -0.000000002202 -689.278029900349 -0.000000000068 -689.278029900361 -0.000000000013 -689.278029900349 0.000000000012 -689.278029900 19 6.859777513365e+02 -3.461860479305e+03 1.159582950689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 6.86D+02 2.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.88D+02 2.53D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.05D+00 9.28D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 5.44D-04 2.73D-03. 58 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 5.91D-08 2.73D-05. 13 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 7.02D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.45D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.264 15.035 156.999 0.016 0.004 69.688 449.861 90.480 355.127 0.034 0.010 107.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249.100S 2017-05-30T18:17:11.000+02:00 -18.81697 -18.80760 -18.75120 -10.02573 -9.98889 -9.98644 -9.96860 -9.95299 -9.93333 -9.92897 -9.92151 -9.92113 -9.91931 -9.91358 -9.90303 -1.00801 -0.98448 -0.94123 -0.80178 -0.76608 -0.71891 -0.69873 -0.67715 -0.66652 -0.60114 -0.59263 -0.56088 -0.55032 -0.51123 -0.48578 -0.46482 -0.45944 -0.44253 -0.41592 -0.41383 -0.40322 -0.39395 -0.38801 -0.37207 -0.36498 -0.36481 -0.36387 -0.35758 -0.34530 -0.33731 -0.33661 -0.31077 -0.30094 -0.29706 -0.29477 -0.25296 -0.22716 -0.22567 -0.20153 -0.09532 -0.05095 -0.03281 0.03428 0.04019 0.05897 0.07531 0.08009 0.08744 0.10080 0.10903 0.11711 0.13270 0.13854 0.14721 0.15092 0.15214 0.15475 0.15710 0.16661 0.17076 0.17515 0.19385 0.19801 0.20677 0.22261 0.22829 0.23911 0.24772 0.25810 0.25985 0.26717 0.27245 0.27627 0.28749 0.29585 0.29872 0.30012 0.31471 0.32842 0.33435 0.34382 0.35090 0.35802 0.36244 0.37563 0.37902 0.39640 0.39706 0.41063 0.41367 0.41780 0.43595 0.44106 0.46319 0.46718 0.47621 0.49645 0.51186 0.52459 0.55129 0.56601 0.58285 0.59448 0.61732 0.63097 0.66557 0.71099 0.73423 0.75144 0.76008 0.79472 0.80579 0.83082 0.83271 0.84191 0.85851 0.87318 0.87819 0.91114 0.93542 0.96290 0.97210 0.99020 1.00197 1.02391 1.05542 1.06019 1.06211 1.07263 1.07418 1.11609 1.12394 1.15146 1.17029 1.17658 1.24332 1.26898 1.29639 1.31897 1.35626 1.44324 1.66576 1.73660 1.80489 22.25009 22.44925 22.48573 22.50047 22.55973 22.56944 22.60858 22.61688 22.66084 22.71097 22.72322 22.77339 41.51007 41.55897 41.56069 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 O 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 -0.254403 -0.254795 -0.204433 0.231270 0.206663 0.405982 -0.353858 0.362309 -0.508841 -0.402841 -0.485955 -0.810724 0.125440 -0.243021 -0.684145 0.245499 0.284191 0.255324 0.252654 0.240657 0.240168 0.240113 0.216870 0.216714 0.212517 0.233362 0.233282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.254403 -0.254795 -0.204433 0.231270 0.206663 0.405982 -0.108359 0.362309 -0.224650 -0.147517 -0.233301 -0.089786 0.125440 0.190563 -0.004984 0.00000 1.21986045e+00 1.67967481e+00 8.81566399e-04 2.32264245e+02 1.50345431e+01 1.56999048e+02 1.63814686e-02 3.65670449e-03 6.96878906e+01 -7.3213 -2.8212 -0.0006 -0.0003 -0.0001 6.6884 47.5835 84.5428 108.3175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5758 84.5425 108.3148 112.1103 126.7872 165.5483 200.9147 239.1811 240.2328 252.5404 272.4524 291.4823 332.2876 409.3145 434.8456 452.3324 490.4361 515.7849 545.8314 563.9290 628.7010 658.1932 670.5216 697.1636 744.3840 759.6683 783.2738 819.1896 822.9590 861.2692 871.7700 874.7972 956.4166 971.9955 995.9491 1030.6788 1045.1243 1053.3246 1112.0648 1118.7969 1135.0307 1136.2479 1173.3809 1232.6788 1251.7341 1263.0371 1278.5729 1363.8672 1383.4747 1386.0145 1399.9866 1401.9097 1436.4168 1461.7571 1465.9115 1469.9606 1476.2342 1486.6778 1505.6836 1547.9830 1606.8327 1620.6697 1690.8097 2965.5487 2982.3027 2999.2920 3026.2906 3059.2333 3096.8441 3102.6699 3108.3368 3150.5438 3171.4200 3178.1866 3185.0800 3.7418 3.0991 3.9264 3.4288 2.6106 1.4414 1.9191 1.2312 3.8390 6.7780 3.8565 5.0120 4.2591 6.2202 5.4275 3.0120 5.9840 6.2206 4.0417 4.6280 3.9896 6.9110 3.6623 5.4524 3.2055 6.3618 5.9599 1.4108 1.2034 1.5583 1.3850 3.5323 1.3260 3.0092 1.8626 2.6222 1.5787 4.2774 2.3618 2.6545 1.4386 1.7400 2.1571 2.0687 1.8745 1.1407 1.6828 1.3735 4.5116 2.0810 1.4100 1.3294 5.4684 1.0397 1.0458 1.1088 1.0853 1.1291 2.9630 7.1175 7.3723 6.9401 10.4379 1.0555 1.0380 1.0363 1.1078 1.0969 1.0989 1.0985 1.1016 1.0881 1.0919 1.0963 1.0919 0.0050 0.0131 0.0271 0.0254 0.0247 0.0233 0.0456 0.0415 0.1305 0.2547 0.1687 0.2509 0.2771 0.6140 0.6047 0.3631 0.8480 0.9750 0.7095 0.8671 0.9291 1.7640 0.9701 1.5614 1.0465 2.1631 2.1543 0.5578 0.4802 0.6810 0.6202 1.5927 0.7147 1.6751 1.0886 1.6412 1.0160 2.7961 1.7209 1.9577 1.0920 1.3235 1.7499 1.8521 1.7304 1.0722 1.6208 1.5053 5.0877 2.3554 1.6283 1.5394 6.6477 1.3089 1.3241 1.4116 1.3936 1.4703 3.9577 10.0487 11.2149 10.7400 17.5814 5.4693 5.4394 5.4927 5.9776 6.0482 6.2092 6.2306 6.2706 6.3636 6.4705 6.5241 6.5264 2.4109 2.9357 2.8882 0.4306 1.4431 0.0149 1.4399 0.2169 0.0355 0.5102 1.1593 6.4866 0.2465 0.2989 0.8790 5.7405 26.2801 7.4593 1.0073 1.4064 2.9688 0.6766 6.7436 0.8728 0.3954 5.4956 51.9692 4.6001 37.9154 31.5255 39.5796 14.9347 0.0024 68.8416 26.0664 52.1892 8.5442 94.9973 32.1605 14.2567 5.1062 57.8273 71.3766 45.5823 120.0493 0.0095 82.5986 57.6999 16.1176 92.5802 87.5978 7.0316 24.5873 12.5614 16.9069 9.0366 15.0861 20.0291 5.8756 15.6865 12.2773 526.6580 511.6264 27.0421 13.2403 24.5058 28.3755 13.1490 24.7397 21.1993 33.3922 5.8406 1.8574 5.5849 2.7830 8 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 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 -0.30 0.09 -0.03 -0.19 -0.09 0.03 -0.19 0.15 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