Gaussian 09 GINC-KIMIK2133 CBGUSER 000033806 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26392.inp" -scrdir="/scratch/" chk=000033806.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033806 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 6 12 4 4 12 6 7 10 11 12 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25 26 1.3628 1.3585 1.2661 1.2661 1.3969 1.3911 1.4197 1.4057 1.3938 1.3757 1.476 1.3972 1.4017 1.4955 1.398 1.4957 1.0861 1.084 1.095 1.095 1.0943 1.0957 1.0949 1.0947 1.0948 1.0958 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 6 6 7 1 1 5 5 5 12 9 9 10 8 8 11 5 5 8 6 6 9 1 1 4 7 7 7 18 18 19 8 8 8 21 21 22 9 9 9 24 24 25 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 3 12 12 7 10 10 5 11 11 12 13 13 10 14 14 11 15 15 8 16 16 9 17 17 4 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 106.8776 120.2108 119.8957 119.8934 105.7755 118.5312 135.6933 110.229 125.6544 124.1166 106.373 126.8138 126.8132 121.0533 120.5729 118.3738 121.2448 120.4733 118.2819 118.6702 120.3546 120.9752 116.3839 121.0955 122.5205 115.2112 110.7448 134.0439 110.6773 110.6879 111.9102 108.4628 107.4782 107.4735 111.7537 110.6395 110.6478 107.0774 107.0726 109.5145 110.655 111.7187 110.6555 107.0848 109.52 107.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 13 13 5 5 5 12 12 12 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 11 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 6 12 12 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 5 11 4 7 1 7 1 7 1 11 1 11 12 13 12 13 8 16 8 16 9 17 9 17 1 4 1 4 18 19 20 18 19 20 11 15 11 15 5 16 5 16 21 22 23 21 22 23 6 17 6 17 24 25 26 24 25 26 0.0311 -179.9655 179.8994 -0.0258 -179.9043 -0.0016 0.074 179.9767 -0.0245 179.9722 179.9532 -0.0502 0.0082 -179.952 -179.9637 0.0761 0.0236 -179.9613 179.9928 0.0079 -179.9778 0.0135 0.0261 -179.9826 0.0107 -179.8951 179.971 0.0652 119.724 -119.988 -0.1314 -60.2283 60.0596 179.9163 -0.0491 -179.9994 179.8907 -0.0596 0.0241 -179.9911 -179.9171 0.0677 179.9743 -60.8056 60.7546 -0.0843 119.1358 -119.3039 0.024 -179.9672 179.9753 -0.0159 60.8589 -179.9242 -60.724 -119.0928 0.1241 119.3242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5781 LenP2D= 19772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.20D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00823 0.00825 0.01084 0.01579 0.01619 0.01632 0.01732 0.01993 0.02037 0.02044 0.02074 0.02120 0.02141 0.02147 0.02169 0.02294 0.06963 0.07151 0.07166 0.07187 0.07332 0.07348 0.10000 0.15568 0.15758 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16020 0.16182 0.20199 0.22634 0.23967 0.24306 0.25000 0.25000 0.25000 0.25000 0.25036 0.25178 0.29613 0.31425 0.32849 0.33919 0.34103 0.34164 0.34203 0.34242 0.34251 0.34254 0.34261 0.34270 0.35149 0.35236 0.35467 0.35720 0.40713 0.41214 0.41597 0.42445 0.44888 0.45975 0.47137 0.47592 0.48820 0.52371 0.73155 0.75335 RFO step: Lambda=-3.18233583D-07. 1 2 0.00016516 0.00000006 0.00000090 0.00000090 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 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 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 2.66389 2.66969 2.46605 2.44255 2.70495 2.69065 2.74438 2.68263 2.64397 2.63901 2.83512 2.73446 2.66285 2.86872 2.67312 2.86577 2.06990 2.06597 2.08693 2.08688 2.08303 2.08374 2.09160 2.09159 2.09171 2.08289 2.09170 1.82118 2.17494 2.02878 2.07947 1.87225 2.06545 2.34548 1.92644 2.19701 2.15973 1.82730 2.21642 2.23947 2.10032 2.09052 2.09235 2.10271 2.09547 2.08501 2.08855 2.10425 2.09038 2.04962 2.11534 2.11822 2.03331 1.97761 2.27227 1.93858 1.93863 1.93575 1.84323 1.90240 1.90255 1.94136 1.94890 1.94893 1.87957 1.87958 1.86153 1.94571 1.94396 1.94578 1.88234 1.85990 1.88236 -0.00002 3.14158 -3.14157 0.00003 -3.14111 0.00047 0.00004 -3.14156 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14157 -3.14158 0.00002 0.00001 3.14156 -3.14157 -0.00002 3.14158 0.00001 -0.00001 -3.14159 -0.00003 3.14157 3.14156 -0.00003 2.11691 -2.12027 -0.00157 -1.02468 1.02133 3.14003 0.00001 -3.14151 3.14158 0.00005 -0.00002 -3.14157 -3.14159 0.00005 3.14142 -1.04144 1.04108 -0.00020 2.10013 -2.10054 0.00000 3.14158 3.14153 -0.00008 1.03865 -3.14107 -1.03754 -2.10288 0.00058 2.10412 0.00014 0.00007 0.00015 -0.00026 -0.00003 0.00000 0.00003 0.00007 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00005 0.00002 0.00001 0.00000 0.00002 0.00002 0.00005 0.00005 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00008 0.00005 -0.00011 0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00005 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00006 0.00001 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00032 0.00014 0.00008 -0.00014 -0.00013 -0.00025 0.00003 -0.00001 -0.00003 -0.00019 -0.00001 0.00002 -0.00002 -0.00008 -0.00002 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 -0.00005 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00012 0.00002 -0.00007 0.00006 0.00007 -0.00004 -0.00003 -0.00001 -0.00009 0.00010 0.00003 -0.00014 0.00011 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00012 0.00004 0.00008 -0.00001 -0.00001 0.00004 -0.00009 0.00004 0.00004 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00006 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00026 -0.00024 0.00023 0.00024 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00008 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00019 0.00012 0.00019 -0.00028 0.00002 0.00012 0.00005 0.00016 0.00005 0.00009 0.00000 -0.00009 0.00007 0.00010 0.00011 0.00008 0.00003 0.00002 0.00006 0.00006 0.00021 0.00017 0.00004 0.00005 0.00003 0.00020 0.00003 -0.00024 0.00012 -0.00041 0.00029 -0.00001 0.00003 -0.00002 0.00013 -0.00029 0.00017 -0.00008 0.00003 0.00005 0.00017 -0.00006 -0.00011 0.00013 -0.00011 -0.00002 -0.00023 0.00015 0.00008 -0.00026 0.00000 0.00025 -0.00009 0.00021 -0.00012 0.00006 0.00007 -0.00002 0.00029 -0.00019 -0.00020 -0.00010 0.00006 0.00006 -0.00008 -0.00008 0.00015 0.00006 -0.00006 0.00003 -0.00010 0.00019 -0.00011 0.00003 0.00004 -0.00005 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00005 0.00003 0.00001 -0.00016 0.00028 0.00006 -0.00011 0.00033 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00009 -0.00004 0.00023 0.00009 -0.00005 0.00023 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00011 -0.00027 0.00002 -0.00012 -0.00028 0.00051 0.00026 0.00027 -0.00043 -0.00011 -0.00013 0.00008 0.00015 0.00002 -0.00010 -0.00001 -0.00007 0.00005 0.00002 0.00010 0.00000 0.00002 -0.00001 0.00005 0.00005 0.00012 0.00013 0.00002 0.00003 0.00002 0.00015 0.00002 -0.00036 0.00013 -0.00048 0.00035 0.00006 -0.00001 -0.00004 0.00011 -0.00038 0.00027 -0.00006 -0.00011 0.00016 0.00015 -0.00006 -0.00009 0.00008 -0.00007 0.00000 -0.00020 0.00013 0.00007 -0.00028 0.00004 0.00023 -0.00020 0.00025 -0.00005 0.00005 0.00005 0.00001 0.00019 -0.00015 -0.00016 -0.00003 0.00006 0.00005 -0.00011 -0.00012 0.00015 0.00007 -0.00001 0.00004 -0.00013 0.00016 -0.00014 0.00004 0.00004 -0.00004 -0.00007 -0.00025 -0.00022 0.00023 0.00027 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00008 0.00004 0.00004 0.00000 -0.00008 0.00022 0.00006 -0.00003 0.00027 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00010 -0.00002 0.00024 0.00011 -0.00002 0.00024 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00014 -0.00029 -0.00001 -0.00014 -0.00030 2.66440 2.66995 2.46632 2.44213 2.70485 2.69052 2.74446 2.68278 2.64399 2.63891 2.83510 2.73439 2.66290 2.86873 2.67321 2.86576 2.06992 2.06596 2.08698 2.08693 2.08315 2.08387 2.09162 2.09162 2.09173 2.08304 2.09172 1.82081 2.17507 2.02829 2.07982 1.87231 2.06544 2.34544 1.92656 2.19662 2.16000 1.82724 2.21631 2.23963 2.10046 2.09046 2.09226 2.10279 2.09539 2.08501 2.08834 2.10438 2.09046 2.04934 2.11539 2.11846 2.03310 1.97786 2.27222 1.93863 1.93868 1.93576 1.84343 1.90225 1.90239 1.94133 1.94896 1.94897 1.87946 1.87946 1.86168 1.94578 1.94396 1.94583 1.88221 1.86006 1.88222 0.00002 -3.14156 3.14157 -0.00004 -3.14136 0.00026 0.00027 -3.14130 0.00001 3.14159 -3.14159 -0.00001 -0.00003 -3.14158 3.14157 0.00002 0.00000 3.14158 3.14158 -0.00002 -3.14159 -0.00001 0.00001 -3.14159 0.00005 -3.14157 -3.14159 -0.00003 2.11683 -2.12005 -0.00151 -1.02471 1.02161 3.14014 0.00000 -3.14153 3.14157 0.00004 0.00000 -3.14158 -3.14157 0.00003 3.14153 -1.04146 1.04132 -0.00009 2.10011 -2.10030 -0.00001 3.14159 3.14152 -0.00006 1.03864 -3.14121 -1.03783 -2.10289 0.00044 2.10382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000038 0.000907 0.000165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.914062e-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 1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 6 12 4 4 12 6 7 10 11 12 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25 26 1.4097 1.4127 1.305 1.2925 1.4314 1.4238 1.4523 1.4196 1.3991 1.3965 1.5003 1.447 1.4091 1.5181 1.4146 1.5165 1.0953 1.0933 1.1044 1.1043 1.1023 1.1027 1.1068 1.1068 1.1069 1.1022 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 2 2 3 6 6 7 1 1 5 5 5 12 9 9 10 8 8 11 5 5 8 6 6 9 1 1 4 7 7 7 18 18 19 8 8 8 21 21 22 9 9 9 24 24 25 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 3 12 12 7 10 10 5 11 11 12 13 13 10 14 14 11 15 15 8 16 16 9 17 17 4 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 104.3457 124.6146 116.2402 119.1451 107.272 118.3417 134.3863 110.3771 125.8793 123.7436 104.6966 126.9915 128.3119 120.3392 119.7782 119.8826 120.4761 120.0614 119.4625 119.665 120.5648 119.7702 117.4344 121.2003 121.3653 116.4999 113.3085 130.1916 111.0727 111.0753 110.9103 105.6095 108.9997 109.0079 111.2316 111.6638 111.6653 107.6917 107.6917 106.6577 111.4812 111.3809 111.4852 107.8502 106.5644 107.8515 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 12 12 6 6 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 13 13 5 5 5 12 12 12 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 12 12 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 5 11 4 7 1 7 1 7 1 11 1 11 12 13 12 13 8 16 8 16 9 17 9 17 1 4 1 4 18 19 20 18 19 20 11 15 11 15 5 16 5 16 21 22 23 21 22 23 6 17 6 17 24 25 26 24 25 -0.001 -180.0009 180.0013 0.0017 -179.9723 0.0272 0.0022 -179.9983 -0.0001 179.9999 -179.9997 0.0002 0.0011 -179.9987 180.0006 0.0009 0.0006 179.9981 180.0011 -0.0014 -180.0006 0.0003 -0.0005 -179.9996 -0.0018 -180.0013 -180.002 -0.0016 121.29 -121.4823 -0.09 -58.7096 58.518 179.9103 0.0008 -179.9955 179.9993 0.003 -0.0011 -179.9986 -179.9997 0.0028 179.9901 -59.6702 59.6494 -0.0113 120.3284 -120.3521 0.0 179.9991 179.9963 -0.0046 59.5104 -179.9703 -59.4465 -120.4859 0.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494052 0.000000 2.609953 2.195308 0.000000 2.326751 1.266094 1.266143 0.000000 2.259008 4.310733 4.475432 3.625722 0.000000 1.362756 4.491753 3.955560 3.480378 1.391065 0.000000 2.249952 2.986397 3.641490 2.552693 1.419720 2.241542 0.000000 4.096237 6.722340 6.638927 5.959452 2.414864 2.742666 3.809097 0.000000 3.668920 6.817058 6.276644 5.850872 2.797093 2.372548 4.178897 1.397203 0.000000 3.569098 5.600610 5.880547 5.011369 1.405742 2.403994 2.616886 1.401701 2.436684 0.000000 2.452364 5.834888 5.011339 4.749735 2.460217 1.393799 3.591474 2.435780 1.398028 2.845407 0.000000 1.358529 2.305971 2.305986 1.396936 2.238175 2.185795 1.375743 4.564172 4.524368 3.635148 3.538385 0.000000 3.678006 3.062728 4.485556 3.236183 2.589458 3.680593 1.475954 4.690235 5.362357 3.316120 4.979718 2.550399 0.000000 5.590115 8.067960 8.117252 7.386992 3.776940 4.238177 5.095722 1.495543 2.512864 2.488741 3.804821 5.990578 5.732115 0.000000 4.932663 8.233200 7.492551 7.204526 4.292772 3.743609 5.669264 2.511742 1.495683 3.806164 2.484558 5.928089 6.853480 2.916404 0.000000 4.426341 5.886753 6.519226 5.512887 2.167653 3.394385 2.971054 2.170554 3.423285 1.086067 3.931470 4.215779 3.165690 2.698936 4.681038 0.000000 2.753823 6.247806 5.050112 5.059827 3.435118 2.162959 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6.082604 8.673441 8.626930 7.953176 4.411928 4.739376 5.740000 2.142359 2.830566 3.209033 4.152254 6.567539 6.414483 1.094724 2.886458 3.449029 4.930112 6.989753 7.215248 5.871417 1.761605 1.788302 0.000000 5.582899 8.801756 8.136882 7.809853 4.790520 4.374399 6.173638 2.829916 2.142618 4.153893 3.203877 6.518004 7.278675 2.887526 1.094785 4.916309 3.467305 8.040117 7.842438 7.076265 3.942744 2.448298 3.030432 0.000000 4.947035 8.394381 7.373612 7.272421 4.805567 3.960132 6.090338 3.427670 2.156565 4.592662 2.572422 6.106682 7.394504 4.002830 1.095777 5.556142 2.341917 8.014674 8.017440 7.414359 5.082150 3.943110 3.941383 1.761862 0.000000 5.584782 8.802125 8.138553 7.810953 4.790794 4.375676 6.174092 2.829079 2.142706 4.153337 3.205352 6.519255 7.278378 2.886548 1.094893 4.915382 3.469528 7.839532 8.042029 7.075803 3.941287 3.031431 2.445921 1.788403 1.761794 0.000000 1.4873898 0.3507650 0.2853737 -9.98075 -9.95318 -9.93515 -9.93298 -9.93029 -9.92689 -9.92477 -9.90833 -9.90529 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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 -18.84922 -18.78327 -18.78169 -14.20992 -10.01253 -9.98075 -9.95318 -9.93515 -9.93298 -9.93029 -9.92689 -9.92477 -9.90833 -9.90529 -9.90424 -1.13201 -1.07598 -0.95417 -0.82330 -0.79486 -0.76642 -0.72109 -0.70464 -0.66643 -0.64910 -0.61932 -0.57486 -0.55759 -0.52156 -0.49071 -0.48449 -0.46904 -0.45768 -0.43296 -0.43182 -0.42581 -0.41795 -0.41120 -0.38855 -0.38840 -0.37835 -0.36316 -0.36091 -0.35716 -0.34369 -0.32908 -0.32450 -0.31821 -0.27888 -0.25408 -0.25263 -0.23475 -0.22151 -0.22130 -0.12711 -0.05736 -0.03533 0.00896 0.06439 0.06484 0.08234 0.09078 0.09704 0.09999 0.11059 0.12132 0.12771 0.13441 0.13582 0.13964 0.15081 0.15382 0.16306 0.17795 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0.37338 0.06210 0.15994 -0.36149 -0.85886 0.24309 -0.16586 1.26177 1.01399 0.67116 -0.61476 0.68661 -0.03311 -0.26199 0.29892 -1.64664 0.15567 -0.45126 0.75981 -0.03520 -0.06581 0.09103 0.62297 0.13564 -0.25943 0.00842 -0.05123 -0.10678 -0.05738 0.00669 0.02717 0.02241 -0.07343 0.01845 0.06360 -0.09606 0.00473 -0.01589 -0.03540 -0.00870 -0.00284 -0.00283 -0.00638 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 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13225 0.85935 0.95366 0.86317 1.01809 1.20482 1.25113 0.15768 0.30721 0.43704 1.13269 0.85889 0.98487 0.92894 1.13805 1.11298 1.06322 0.32652 0.29211 0.37749 1.13271 0.85884 0.98825 0.92895 1.32616 0.93251 1.04718 0.41829 0.19745 0.36797 1.15949 0.83056 0.89153 0.58750 1.00785 0.97012 1.00162 0.15927 0.03747 0.30769 1.17420 0.81378 0.75277 0.42206 0.93376 0.91962 0.82637 -0.07793 -0.17251 0.23230 1.17430 0.81374 0.77427 0.29012 0.80811 0.94221 0.84571 -0.02402 -0.01713 0.18960 1.17429 0.81386 0.75611 0.35367 0.91346 0.93077 0.77813 -0.04572 -0.05346 0.20709 1.17433 0.81388 0.75523 0.38035 0.91781 0.91897 0.77555 -0.05813 -0.24110 0.20575 1.17435 0.81389 0.75835 0.38109 0.91983 0.92457 0.75955 -0.09467 -0.23980 0.20515 1.17433 0.81393 0.74884 0.55878 0.91368 0.94715 0.77273 0.20071 0.24482 0.23929 1.17428 0.81402 0.74692 0.55431 0.91210 0.95357 0.79234 0.15243 0.22942 0.23927 1.17416 0.81393 0.76910 0.25997 0.80311 0.85274 0.95161 -0.04640 0.07839 0.19169 1.17411 0.81430 0.72435 0.70568 0.94522 0.87610 0.94671 0.20473 0.16141 0.23136 1.17414 0.81427 0.72390 0.72527 0.90191 0.92457 0.93078 0.17508 0.22842 0.22328 1.17414 0.81427 0.72426 0.72373 0.90344 0.92346 0.93082 0.17353 0.22138 0.22116 0.51954 0.22177 0.51570 0.20854 0.50735 0.23032 0.50738 0.23030 0.51459 0.25813 0.51529 0.24610 0.51243 0.25704 0.51251 0.25697 0.51176 0.25553 0.51483 0.24346 0.51173 0.25567 7.4701 2.6226 0.0020 7.9171 -99.7874 -82.9543 -86.8293 -7.9733 -0.0064 0.0082 -9.9304 6.9027 3.0277 -7.9733 -0.0064 0.0082 121.7903 3.0676 0.0032 12.8187 10.1074 0.0624 -17.7113 -4.4718 -0.0115 -0.0123 -4053.4626 -932.3852 -105.2489 -28.0643 -0.3279 -18.9136 0.0278 0.0255 -0.0420 -805.8217 -603.7417 -187.3115 0.0717 0.0006 6.7941 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 0 194.12259999999992 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590436 0.000000 2.694661 2.299993 0.000000 2.418538 1.304980 1.292544 0.000000 2.326415 4.282918 4.552468 3.670145 0.000000 1.409667 4.550367 4.072524 3.573303 1.423830 0.000000 2.346773 2.911453 3.687161 2.564987 1.452263 2.316084 0.000000 4.192312 6.728505 6.780029 6.052491 2.445591 2.793078 3.864274 0.000000 3.745145 6.881528 6.439682 5.971975 2.842666 2.404628 4.261920 1.447013 0.000000 3.648315 5.558624 5.972054 5.062585 1.419586 2.441640 2.647350 1.409119 2.477771 0.000000 2.501317 5.917890 5.167950 4.867585 2.489582 1.399131 3.664970 2.484165 1.414552 2.876219 0.000000 1.412741 2.324574 2.349830 1.431398 2.255736 2.229321 1.396504 4.621103 4.593149 3.664988 3.593966 0.000000 3.801372 2.946587 4.531071 3.251417 2.642322 3.776080 1.500280 4.741895 5.455286 3.353010 5.069484 2.607452 0.000000 5.709651 8.081718 8.278678 7.499104 3.837571 4.311040 5.174440 1.518060 2.565202 2.534097 3.866771 6.072244 5.801897 0.000000 5.030290 8.337282 7.698662 7.361964 4.359112 3.799094 5.774994 2.567504 1.516498 3.861525 2.531983 6.025142 6.964529 2.960607 0.000000 4.516082 5.812545 6.597532 5.550646 2.190073 3.443781 2.993928 2.172128 3.470112 1.095346 3.971534 4.247764 3.185790 2.733853 4.738063 0.000000 2.799321 6.383832 5.242038 5.210246 3.476810 2.176598 4.486594 3.484210 2.192270 3.969400 1.093264 4.117588 5.952567 4.755372 2.756765 5.064736 0.000000 4.225063 2.742513 4.539386 3.281671 3.365785 4.376704 2.159141 5.475263 6.144807 4.113724 5.690411 2.953717 1.104357 6.525818 7.645713 3.931994 6.517227 0.000000 4.224603 2.739816 4.537234 3.279447 3.366812 4.377196 2.159153 5.477122 6.146226 4.115554 5.691229 2.952654 1.104329 6.528044 7.647205 3.934206 6.517769 1.759395 0.000000 4.483779 4.046090 5.570776 4.309202 2.770582 4.122745 2.155540 4.381113 5.349301 2.979771 5.254242 3.483120 1.102293 5.206084 6.807760 2.478565 6.244158 1.796465 1.796533 0.000000 6.169651 8.096027 8.593035 7.682392 4.043411 4.829557 5.204421 2.175491 3.487725 2.626607 4.658427 6.291377 5.545009 1.102667 4.054136 2.359294 5.633914 6.251348 6.253825 4.778946 0.000000 6.216586 8.719098 8.814555 8.091906 4.493324 4.826181 5.843405 2.184060 2.885891 3.275700 4.223503 6.671471 6.511165 1.106827 2.920335 3.508893 4.997840 7.331977 7.117977 5.933152 1.784019 0.000000 6.216623 8.719151 8.814650 8.092029 4.493443 4.826210 5.843558 2.184075 2.885771 3.275849 4.223434 6.671582 6.511370 1.106822 2.920111 3.509101 4.997720 7.115743 7.334109 5.933863 1.784016 1.775516 0.000000 5.705763 8.915679 8.364293 7.984973 4.871353 4.452026 6.292642 2.885357 2.180448 4.216586 3.273639 6.634278 7.397624 2.916905 1.106888 4.975755 3.531472 8.181760 7.990278 7.155009 3.979526 2.463418 3.036273 0.000000 5.040508 8.535233 7.600472 7.449638 4.876438 4.015357 6.206048 3.489844 2.175637 4.652395 2.622128 6.213306 7.518760 4.053821 1.102216 5.618995 2.382559 8.163932 8.165256 7.500677 5.140622 3.982603 3.982134 1.785506 0.000000 5.706275 8.915956 8.364904 7.985445 4.871467 4.452398 6.292825 2.884985 2.180490 4.216393 3.274089 6.634670 7.397671 2.916040 1.106878 4.975405 3.532134 7.988559 8.183193 7.155297 3.978619 3.035468 2.462351 1.774532 1.785513 0.000000 1.4365146 0.3401859 0.2764754 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= 166 166 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5761 LenP2D= 19620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.75D-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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.770585601823 -704.914683161748 -0.144097559925 -705.139520388856 -0.224837227108 -704.872823538830 0.266696850026 -705.177801187997 -0.304977649167 -705.195380660217 -0.017579472220 -705.201650564765 -0.006269904547 -705.203642995472 -0.001992430707 -705.203688609359 -0.000045613888 -705.203692144342 -0.000003534982 -705.203836332097 -0.000144187756 -705.203836160281 0.000000171817 -705.203836605877 -0.000000445596 -705.203836596451 0.000000009426 -705.203836680009 -0.000000083558 -705.203836694513 -0.000000014504 -705.203836695154 -0.000000000641 -705.203836695191 -0.000000000037 -705.203836695199 -0.000000000008 -705.203836695 19 7.031349220923e+02 -3.574031581259e+03 1.201722647683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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. 2.93896610e+00 1.03179755e+00 8.05189827e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004424991 -0.049775219 -0.000012080 -0.017633516 0.047622723 -0.000052256 0.001367544 -0.042112214 0.000059435 -0.010080742 -0.006793086 0.000003282 0.007973610 0.012771913 0.000019930 0.021939145 -0.020826766 0.000007082 -0.014519766 0.025575444 -0.000032802 -0.005311261 0.034629526 0.000061474 0.000660323 -0.030254865 0.000030705 -0.000871989 0.002344505 -0.000019105 -0.009136693 -0.000076269 -0.000002979 0.003223876 0.010605704 -0.000003461 -0.000247310 0.010427706 0.000010422 0.002799336 0.005027257 0.000020938 0.001915187 -0.006177208 -0.000105140 0.001883953 0.005814465 0.000002953 0.000569826 -0.005854228 -0.000002623 -0.006694335 0.002003360 -0.002284800 -0.006720908 0.001997483 0.002273582 0.005401118 0.002823789 -0.000001441 -0.001454469 0.004423344 0.000007434 0.007762001 -0.002120703 0.003317224 0.007843979 -0.002145213 -0.003387019 0.007685182 0.002159905 0.003346576 -0.001582279 -0.004250649 0.000007522 0.007653176 0.002159295 -0.003264857 0.049775219 0.012458796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.220388683593 -705.220912520402 -0.000523836809 -705.220886201797 0.000026318605 -705.220923612402 -0.000037410605 -705.220923404019 0.000000208383 -705.221008170648 -0.000084766628 -705.221007364779 0.000000805868 -705.221008278562 -0.000000913783 -705.221008374713 -0.000000096151 -705.221008450931 -0.000000076218 -705.221008452754 -0.000000001823 -705.221008453036 -0.000000000282 -705.221008453066 -0.000000000030 -705.221008453054 0.000000000012 -705.221008453 14 7.019948476573e+02 -3.539931458612e+03 1.185476019165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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. (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 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 -18.851359 -18.790885 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2.928597 3.703732 4.923902 5.394791 5.411547 57.410493 57.409996 57.415581 57.410576 57.394742 57.396254 57.405048 57.385827 57.398959 57.391277 57.383856 80.066214 105.851407 105.842195 105.838923 7.019948476573D+02 PT928.200S Tue May 2 12:27:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.184395 -0.215738 -0.198297 0.046897 0.175581 0.203077 0.171788 0.357369 0.397684 -0.614239 -0.568664 0.151691 -0.783977 -0.821622 -0.810191 0.258689 0.275758 0.262334 0.262321 0.227280 0.238612 0.230528 0.230518 0.232702 0.241704 0.232591 0.00000 -9.98643 -9.96174 -9.94395 -9.94131 -9.93810 -9.93152 -9.93067 -9.91446 -9.91168 -9.91044 -1.10192 -1.04284 -0.94247 -0.81213 -0.78297 -0.74839 -0.71704 -0.69588 -0.66095 -0.64587 -0.61056 -0.56456 -0.55102 -0.52001 -0.48365 -0.47212 -0.46567 -0.45287 -0.42842 -0.42704 -0.41822 -0.41748 -0.40156 -0.38642 -0.38030 -0.37227 -0.36671 -0.36173 -0.36079 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13241 0.85921 0.96085 0.89487 0.99555 1.16282 1.25500 0.19152 0.31459 0.44824 1.13277 0.85884 0.98976 0.93714 1.19540 1.02228 1.06476 0.37121 0.26231 0.39007 1.13279 0.85879 0.99372 0.93345 1.31705 0.91561 1.04524 0.42090 0.20715 0.37281 1.15960 0.83052 0.88821 0.64169 0.99015 0.95249 0.98624 0.16415 0.03152 0.31387 1.17428 0.81386 0.75008 0.46323 0.91952 0.90306 0.81716 -0.08056 -0.18343 0.23879 1.17439 0.81379 0.77174 0.34135 0.79558 0.92111 0.83678 -0.03129 -0.02682 0.19765 1.17438 0.81391 0.75586 0.38727 0.90027 0.91784 0.76364 -0.04246 -0.07572 0.20964 1.17440 0.81393 0.75368 0.41940 0.90772 0.89951 0.76712 -0.06692 -0.22702 0.21000 1.17444 0.81394 0.75691 0.42598 0.90643 0.90548 0.74925 -0.09264 -0.22932 0.21016 1.17435 0.81395 0.74847 0.56886 0.90773 0.94134 0.77097 0.19263 0.22937 0.24511 1.17431 0.81405 0.74670 0.56178 0.90330 0.94901 0.79109 0.14986 0.20899 0.24543 1.17431 0.81396 0.76663 0.33281 0.78337 0.82928 0.93328 -0.06364 0.07722 0.20398 1.17416 0.81431 0.72406 0.71753 0.94084 0.85907 0.94282 0.20238 0.16041 0.23293 1.17418 0.81430 0.72198 0.74155 0.89176 0.91822 0.92389 0.17890 0.22840 0.22573 1.17418 0.81430 0.72255 0.74005 0.89210 0.91919 0.92400 0.17555 0.22325 0.22299 0.51511 0.23389 0.51122 0.21983 0.50272 0.23344 0.50273 0.23337 0.51138 0.26701 0.51192 0.25283 0.50768 0.26254 0.50768 0.26255 0.50688 0.26118 0.51163 0.24935 0.50689 0.26120 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.215067 -0.224535 -0.197503 0.041565 0.184013 0.205732 0.195376 0.348181 0.379373 -0.592790 -0.544517 0.148814 -0.768519 -0.818926 -0.808152 0.251001 0.268946 0.263836 0.263901 0.221612 0.235247 0.229777 0.229770 0.231939 0.239018 0.231909 0.00000 2.98110410e+00 1.00792810e+00 6.28801840e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5772 2.5619 0.0016 7.9986 -98.4919 -82.6196 -87.9237 -7.9007 -0.0052 0.0000 -8.8135 7.0588 1.7547 -7.9007 -0.0052 0.0000 133.7768 3.8366 0.0390 14.1523 9.3390 0.0507 -16.9403 -4.0739 0.0154 0.0063 -4133.8161 -956.8018 -107.3192 -14.8630 -0.3170 -8.3186 -0.0663 -0.1501 -0.0980 -827.1674 -628.7317 -194.0439 -0.0297 -0.0650 11.7078 0 -705.2210085 6.282E-9 8.355E-5 -6.5526045,5.2480101,1.3045944,-5.8740043,-0.0038841,-0.0000203 C01 [X(C11H11N1O3)] 2.9811041 1.0079281 0.0006288 @ -0.000116414 -0.000207585 0.000005403 -0.000034679 0.000155066 0.000020678 0.000080284 0.000242607 0.000020770 -0.000001060 -0.000468186 -0.000059197 -0.000035147 -0.000071169 -0.000001883 0.000150306 0.000183259 0.000001068 -0.000059910 0.000029463 0.000005934 -0.000019267 -0.000103467 0.000001419 -0.000000316 0.000105189 0.000000275 0.000036714 0.000109077 -0.000003158 -0.000021421 -0.000138559 -0.000003733 -0.000003701 0.000136574 0.000009007 -0.000051579 -0.000073776 -0.000001464 0.000021589 -0.000060513 0.000002178 0.000028161 0.000088342 0.000003244 0.000003190 0.000006262 0.000000561 -0.000015488 0.000000912 0.000000623 0.000012429 0.000012400 -0.000026900 0.000013229 0.000014983 0.000028781 0.000024452 0.000044486 -0.000000076 -0.000002920 0.000047133 0.000000603 -0.000000985 0.000014324 0.000015154 -0.000001616 0.000014887 -0.000017130 -0.000002897 -0.000013606 0.000014037 0.000001543 -0.000053780 0.000000544 -0.000004499 -0.000014324 -0.000016740 194.12259999999992 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033806 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27158.inp" -scrdir="/scratch/" chk=000033806-Freq.chk nprocshared=8 mem=31GB #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 000033806 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000462 0.000085 0.003276 0.000776 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.179841e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.2395281499 172 404 172 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 26 26 26 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 0 194.12259999999992 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590436 0.000000 2.694661 2.299993 0.000000 2.418538 1.304981 1.292544 0.000000 2.326416 4.282919 4.552468 3.670145 0.000000 1.409668 4.550368 4.072525 3.573303 1.423830 0.000000 2.346773 2.911453 3.687161 2.564987 1.452264 2.316085 0.000000 4.192312 6.728505 6.780030 6.052491 2.445590 2.793078 3.864275 0.000000 3.745146 6.881529 6.439683 5.971975 2.842666 2.404628 4.261920 1.447014 0.000000 3.648316 5.558624 5.972054 5.062585 1.419586 2.441640 2.647350 1.409118 2.477771 0.000000 2.501317 5.917891 5.167950 4.867585 2.489582 1.399131 3.664971 2.484165 1.414553 2.876220 0.000000 1.412741 2.324575 2.349830 1.431398 2.255736 2.229322 1.396504 4.621103 4.593150 3.664988 3.593967 0.000000 3.801372 2.946586 4.531071 3.251417 2.642322 3.776081 1.500279 4.741895 5.455286 3.353010 5.069484 2.607451 0.000000 5.709651 8.081718 8.278678 7.499104 3.837570 4.311040 5.174440 1.518059 2.565201 2.534097 3.866771 6.072243 5.801897 0.000000 5.030290 8.337283 7.698662 7.361964 4.359112 3.799094 5.774995 2.567504 1.516498 3.861526 2.531984 6.025142 6.964530 2.960607 0.000000 4.516083 5.812545 6.597533 5.550646 2.190073 3.443781 2.993929 2.172127 3.470112 1.095346 3.971534 4.247764 3.185791 2.733853 4.738063 0.000000 2.799321 6.383833 5.242038 5.210246 3.476810 2.176598 4.486595 3.484210 2.192270 3.969401 1.093264 4.117588 5.952568 4.755372 2.756765 5.064736 0.000000 4.225063 2.742512 4.539386 3.281671 3.365786 4.376704 2.159141 5.475263 6.144807 4.113724 5.690411 2.953717 1.104358 6.525819 7.645714 3.931994 6.517227 0.000000 4.224604 2.739816 4.537235 3.279448 3.366812 4.377197 2.159153 5.477122 6.146227 4.115554 5.691230 2.952654 1.104329 6.528043 7.647206 3.934206 6.517770 1.759396 0.000000 4.483779 4.046091 5.570777 4.309202 2.770582 4.122746 2.155540 4.381113 5.349301 2.979771 5.254242 3.483119 1.102293 5.206084 6.807761 2.478565 6.244158 1.796465 1.796533 0.000000 6.169651 8.096027 8.593035 7.682392 4.043411 4.829557 5.204421 2.175491 3.487725 2.626606 4.658427 6.291377 5.545009 1.102667 4.054136 2.359293 5.633914 6.251348 6.253824 4.778946 0.000000 6.216585 8.719098 8.814555 8.091905 4.493323 4.826180 5.843404 2.184059 2.885890 3.275699 4.223502 6.671470 6.511165 1.106826 2.920334 3.508892 4.997839 7.331977 7.117976 5.933151 1.784020 0.000000 6.216623 8.719152 8.814650 8.092029 4.493443 4.826209 5.843559 2.184075 2.885771 3.275849 4.223434 6.671582 6.511370 1.106823 2.920111 3.509101 4.997720 7.115743 7.334109 5.933863 1.784016 1.775516 0.000000 5.705762 8.915678 8.364293 7.984972 4.871352 4.452025 6.292642 2.885357 2.180447 4.216585 3.273639 6.634277 7.397624 2.916904 1.106887 4.975755 3.531472 8.181759 7.990278 7.155008 3.979525 2.463417 3.036272 0.000000 5.040508 8.535233 7.600472 7.449637 4.876438 4.015357 6.206049 3.489844 2.175637 4.652395 2.622127 6.213305 7.518760 4.053821 1.102216 5.618995 2.382559 8.163932 8.165256 7.500677 5.140622 3.982602 3.982134 1.785506 0.000000 5.706274 8.915956 8.364904 7.985444 4.871467 4.452397 6.292825 2.884985 2.180490 4.216393 3.274089 6.634670 7.397671 2.916041 1.106878 4.975405 3.532134 7.988559 8.183192 7.155297 3.978619 3.035468 2.462351 1.774533 1.785513 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:14,15,13,10,11,8,9,7,5,6,12,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;;s8;s5s8;s6s9;s1s4s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4365144 0.3401859 0.2764753 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= 6328 NPrTT= 32733 LenC2= 5761 LenP2D= 19620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.75D-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= 166 166 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.795004224530 -704.927970496761 -0.132966272231 -705.129241839051 -0.201271342290 -704.059647569565 1.069594269486 -705.120129079825 -1.060481510260 -705.175644152701 -0.055515072876 -705.142179676778 0.033464475924 -705.208567246690 -0.066387569912 -705.220613523404 -0.012046276714 -705.220876321933 -0.000262798528 -705.220937183886 -0.000060861953 -705.220940618457 -0.000003434571 -705.221017539753 -0.000076921296 -705.221016563092 0.000000976661 -705.221017688354 -0.000001125263 -705.221017703800 -0.000000015446 -705.221017822615 -0.000000118815 -705.221017827747 -0.000000005132 -705.221017827961 -0.000000000214 -705.221017828021 -0.000000000060 -705.221017828002 0.000000000019 -705.221017828 21 7.019947974593e+02 -3.539931254487e+03 1.185475911050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 9.87D+02 2.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 7.05D+02 9.17D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 2.56D+00 1.70D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 1.82D-03 4.41D-03. 58 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 3.44D-07 5.01D-05. 13 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 2.01D-11 9.35D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 3.67D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.724 -1.883 148.065 0.004 0.005 66.550 529.524 -25.706 370.345 0.010 0.024 104.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.100S Tue May 2 12:29:43 2017 -18.85136 -18.79089 -18.78882 -14.20823 -10.01676 -9.98643 -9.96174 -9.94395 -9.94132 -9.93810 -9.93152 -9.93067 -9.91446 -9.91168 -9.91044 -1.10192 -1.04284 -0.94247 -0.81213 -0.78297 -0.74839 -0.71704 -0.69588 -0.66095 -0.64587 -0.61056 -0.56456 -0.55102 -0.52001 -0.48365 -0.47212 -0.46567 -0.45287 -0.42842 -0.42704 -0.41822 -0.41749 -0.40156 -0.38642 -0.38030 -0.37227 -0.36671 -0.36173 -0.36079 -0.34430 -0.33340 -0.31874 -0.31804 -0.27711 -0.25668 -0.24845 -0.23155 -0.22953 -0.22241 -0.13311 -0.05999 -0.04639 -0.00354 0.04201 0.06250 0.07036 0.08104 0.08621 0.09124 0.09784 0.11088 0.11904 0.12703 0.13143 0.13751 0.14068 0.14823 0.15798 0.17127 0.17203 0.18282 0.19091 0.20706 0.21197 0.21745 0.22448 0.23283 0.23887 0.25423 0.26121 0.26622 0.27682 0.28049 0.29582 0.30679 0.31105 0.31750 0.34244 0.34539 0.35649 0.36227 0.37303 0.37929 0.38032 0.38118 0.39983 0.40796 0.41467 0.42076 0.43747 0.44146 0.45276 0.47543 0.49501 0.50782 0.52247 0.52308 0.54130 0.55899 0.56599 0.59114 0.60415 0.62195 0.66573 0.66966 0.68566 0.68900 0.72866 0.73369 0.76749 0.78551 0.79320 0.82100 0.84938 0.87494 0.89102 0.89417 0.91360 0.94828 0.97206 0.98620 0.98950 1.03010 1.03764 1.04231 1.06760 1.07583 1.09774 1.12802 1.13942 1.14800 1.18011 1.18676 1.21890 1.27471 1.31225 1.35517 1.38519 1.42110 1.58606 1.74320 1.74549 22.26522 22.45711 22.50870 22.56118 22.60142 22.61265 22.62269 22.64501 22.70107 22.71913 22.78739 31.35751 41.46265 41.50607 41.55790 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.215066 -0.224533 -0.197500 0.041559 0.183939 0.205696 0.195386 0.348068 0.379491 -0.592719 -0.544533 0.148836 -0.768530 -0.818930 -0.808146 0.250999 0.268952 0.263843 0.263907 0.221619 0.235248 0.229782 0.229775 0.231935 0.239016 0.231905 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 N C C C C C C C C C C C -0.215066 -0.224533 -0.197500 0.041559 0.183939 0.205696 0.195386 0.348068 0.379491 -0.341720 -0.275581 0.148836 -0.019161 -0.124125 -0.105289 0.00000 -2.96044595e+00 1.06717003e+00 -1.31141619e-04 2.51724287e+02 -1.88341548e+00 1.48064817e+02 3.80889601e-03 5.24755273e-03 6.65502868e+01 -7.7295 -0.0010 -0.0008 -0.0004 5.4831 9.4700 58.1006 72.5260 99.4702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0458 72.5095 99.4699 108.0853 118.0685 143.4123 171.5129 203.7587 228.4252 232.1445 295.1641 324.5799 333.1585 358.4884 366.6149 410.6683 437.4338 513.7615 524.8386 577.6736 599.3390 647.4599 657.0016 691.5485 720.4292 739.6810 750.2385 773.8169 856.9726 875.9498 885.0441 999.0176 1004.2317 1026.7095 1032.3532 1034.0546 1053.0318 1082.2645 1113.4635 1138.3378 1173.1056 1212.1877 1254.0935 1289.7341 1326.4531 1343.5052 1387.7880 1398.2044 1406.6740 1412.0567 1435.5867 1452.8356 1455.8384 1460.8390 1465.4698 1477.3567 1483.5636 1493.7439 1558.6524 1582.2548 1635.4803 2974.4893 2975.2982 2996.0444 3046.0614 3048.7371 3074.9914 3087.9869 3093.8466 3103.7685 3140.7160 3167.4887 3.8463 5.6510 1.4910 2.0688 1.0688 6.8333 1.5576 1.9515 3.1192 3.1567 2.8264 5.9972 4.2902 5.1614 4.9755 5.5196 2.7917 6.6184 4.3253 6.7490 4.4358 3.8536 5.7995 10.5085 7.1033 6.5038 3.8535 6.8415 3.0605 1.3608 1.3988 1.5238 1.5779 2.2607 1.4526 1.4900 1.6341 3.0242 4.6018 3.7920 3.5516 3.9682 1.3008 8.4778 7.0604 11.3869 3.6622 1.2298 1.2354 1.3397 1.9594 1.0434 2.4355 1.0463 1.1311 1.0446 1.1423 1.9789 9.8856 8.1215 7.5440 1.0379 1.0387 1.0369 1.0968 1.0968 1.0961 1.0984 1.0980 1.1008 1.0920 1.0933 0.0076 0.0175 0.0087 0.0142 0.0088 0.0828 0.0270 0.0477 0.0959 0.1002 0.1451 0.3723 0.2806 0.3908 0.3940 0.5485 0.3147 1.0293 0.7020 1.3270 0.9388 0.9518 1.4749 2.9610 2.1722 2.0965 1.2779 2.4137 1.3243 0.6152 0.6456 0.8961 0.9376 1.4041 0.9121 0.9387 1.0676 2.0870 3.3614 2.8951 2.8797 3.4355 1.2054 8.3087 7.3192 12.1098 4.1556 1.4165 1.4403 1.5739 2.3792 1.2976 3.0413 1.3156 1.4312 1.3433 1.4813 2.6016 14.1499 11.9795 11.8889 5.4102 5.4174 5.4836 5.9959 6.0063 6.1067 6.1710 6.1924 6.2481 6.3466 6.4629 0.0598 0.1354 0.0068 2.2076 0.1775 1.0624 3.3656 0.5974 1.8990 0.0242 0.8320 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