Gaussian 09 GINC-KIMIK2068 CBGUSER 000273969 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29804.inp" -scrdir="/scratch/" chk=000273969.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000273969 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 6 11 7 11 14 18 5 13 17 7 8 10 9 19 12 13 12 20 21 22 23 24 15 17 16 25 18 26 27 28 1.3902 1.4644 1.3854 1.4684 1.4158 1.3933 1.3921 1.3081 1.3083 1.4278 1.3744 1.3779 1.4225 1.0911 1.4011 1.477 1.4118 1.0863 1.0979 1.0979 1.0912 1.1055 1.3757 1.4521 1.4393 1.0756 1.372 1.0734 1.1062 1.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 5 4 1 1 7 2 2 6 6 6 9 8 8 12 7 7 12 1 1 1 2 2 21 9 9 10 4 4 9 3 3 15 14 14 16 15 15 18 5 5 14 3 3 16 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 18 13 17 7 8 8 6 10 10 9 19 19 12 13 13 12 20 20 2 21 22 21 22 22 10 23 23 9 24 24 15 17 17 16 25 25 18 26 26 14 27 27 16 28 28 106.0323 106.0404 105.5147 114.6731 114.711 109.8446 127.8536 122.3019 110.0086 128.034 121.9574 116.1536 122.6404 121.206 121.2744 120.5225 118.2031 116.1317 122.2357 121.6326 108.0741 107.9798 107.9797 107.773 107.773 116.972 122.181 119.9203 117.8987 119.6458 124.8427 115.5115 109.9203 113.3014 136.7783 106.8928 126.9697 126.1375 106.8294 125.2373 127.9334 118.0295 126.5677 115.4027 110.8428 113.0992 136.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 6 6 6 11 11 7 7 7 18 18 14 14 13 5 5 4 4 1 1 8 8 1 1 7 7 2 2 6 6 6 6 19 19 8 8 13 13 8 8 12 12 7 7 20 20 3 3 17 17 3 3 15 15 14 14 25 25 15 15 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 6 11 11 11 7 7 11 11 11 14 14 18 18 5 13 13 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 7 8 2 21 22 6 10 1 21 22 15 17 16 28 17 9 24 14 27 2 10 2 10 9 19 9 19 12 20 12 20 12 13 12 13 10 23 10 23 4 24 4 24 9 23 9 23 16 25 16 25 5 27 5 27 18 26 18 26 3 28 3 28 -0.0024 179.9983 0.0038 -116.3228 116.3302 0.0023 -179.9986 -0.0037 116.4572 -116.4645 -0.0019 179.9981 0.0013 -179.9989 -179.986 179.9822 0.0078 -179.9663 -0.0089 0.0001 -179.9991 179.9994 0.0003 179.9993 -0.0024 0.0001 179.9984 -179.9989 0.001 0.0001 -180.0 -0.0007 179.9988 -179.9991 0.0004 0.0012 179.9996 -179.9984 0.0001 -0.0194 179.9573 179.9802 -0.0431 -0.0008 -179.9993 179.9993 0.0008 0.0017 -180.0 -179.9982 0.0001 179.9801 0.018 -0.02 -179.9821 -0.0009 179.9989 -179.9993 0.0006 -0.0002 -180.0 179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6577 LenP2D= 21688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01006 0.01070 0.01400 0.01400 0.01671 0.01703 0.01769 0.01794 0.01805 0.01931 0.01933 0.01941 0.02006 0.02017 0.02037 0.02087 0.02136 0.02157 0.02189 0.02239 0.02313 0.02906 0.02911 0.07349 0.09533 0.11312 0.11804 0.11809 0.14980 0.16000 0.16000 0.16000 0.16003 0.16014 0.16028 0.20420 0.22028 0.22271 0.22333 0.22704 0.23481 0.24107 0.24636 0.24960 0.25000 0.25000 0.28443 0.30986 0.32399 0.33044 0.33489 0.33915 0.33917 0.34678 0.34695 0.34862 0.35273 0.35575 0.36567 0.36825 0.37277 0.37726 0.38006 0.38816 0.39858 0.40471 0.42138 0.43567 0.44616 0.45179 0.47435 0.47462 0.48112 0.49938 0.51955 0.53858 0.65004 0.67048 RFO step: Lambda=-1.79903030D-06. 1 2 3 0.00129546 0.00000126 0.00000000 0.00000054 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.67954 2.80530 2.66685 2.81856 2.68586 2.64457 2.69904 2.50030 2.50294 2.67709 2.62330 2.64076 2.71251 2.06394 2.69172 2.76209 2.67954 2.06434 2.08511 2.08510 2.07069 2.08739 2.64116 2.72191 2.71946 2.05481 2.62632 2.05621 2.08426 2.05298 1.84785 1.84423 1.86068 1.94549 1.94062 1.92217 2.22557 2.13544 1.93134 2.22420 2.12764 2.04053 2.14920 2.09346 2.09969 2.10916 2.07433 2.03560 2.11921 2.12838 1.87918 1.90624 1.90624 1.89855 1.89856 1.97280 2.12747 2.07730 2.07841 2.12338 2.09681 2.06300 1.90051 2.02413 2.35854 1.87362 2.17965 2.22991 1.86718 2.21580 2.20021 2.10636 2.12345 2.05337 1.92279 2.01985 2.34055 -0.00005 3.14155 0.00007 -2.05872 2.05886 0.00005 -3.14156 -0.00007 2.06367 -2.06382 -0.00027 3.14143 0.00022 -3.14144 -3.14159 3.14115 0.00011 -3.14121 -0.00003 0.00000 -3.14158 3.14159 0.00000 -3.14159 -0.00002 0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 -0.00002 3.14157 3.14159 -0.00001 0.00003 -3.14158 -3.14156 0.00001 0.00031 3.14136 -3.14129 -0.00023 -0.00002 -3.14159 3.14158 0.00000 0.00021 -3.14150 -3.14152 -0.00004 3.14127 0.00007 -0.00018 -3.14138 -0.00007 3.14149 -3.14155 0.00002 -0.00010 3.14159 3.14152 0.00002 -0.00015 -0.00011 -0.00023 0.00004 -0.00011 -0.00005 0.00045 -0.00004 0.00004 0.00026 0.00006 0.00004 -0.00004 0.00000 -0.00001 0.00022 0.00010 0.00002 -0.00003 -0.00003 0.00002 -0.00006 0.00005 0.00027 0.00008 0.00003 0.00008 0.00004 -0.00008 0.00005 -0.00003 -0.00004 0.00002 0.00045 0.00046 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00003 -0.00005 0.00008 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00002 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00011 -0.00012 0.00005 0.00009 -0.00013 -0.00004 -0.00002 0.00006 -0.00004 0.00004 0.00000 -0.00008 0.00010 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -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 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00005 0.00001 0.00003 0.00002 0.00010 0.00007 0.00007 -0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00011 0.00015 0.00015 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00013 0.00007 -0.00009 0.00007 0.00003 0.00003 -0.00004 0.00000 0.00006 0.00000 -0.00005 0.00011 -0.00014 0.00003 -0.00011 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 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 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00033 -0.00051 -0.00057 0.00000 -0.00050 -0.00036 0.00095 -0.00022 -0.00008 0.00066 0.00012 0.00007 -0.00020 -0.00003 -0.00008 0.00087 0.00015 0.00000 -0.00015 -0.00015 0.00004 -0.00018 0.00010 0.00076 0.00003 -0.00001 0.00019 0.00000 -0.00020 -0.00003 0.00001 -0.00007 -0.00029 0.00097 0.00101 -0.00012 0.00000 0.00011 -0.00004 0.00018 -0.00014 -0.00019 -0.00042 0.00061 0.00021 0.00015 -0.00036 -0.00014 -0.00008 0.00022 0.00022 -0.00015 -0.00015 -0.00029 -0.00029 0.00066 0.00015 -0.00011 -0.00003 -0.00026 0.00106 -0.00079 0.00041 0.00034 -0.00075 -0.00022 -0.00031 0.00053 -0.00029 0.00042 -0.00013 -0.00091 0.00090 0.00000 0.00039 -0.00032 -0.00007 0.00000 0.00000 0.00000 0.00032 -0.00031 0.00000 0.00000 0.00000 -0.00022 0.00022 0.00054 0.00033 -0.00046 -0.00030 0.00000 0.00081 -0.00023 -0.00068 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00006 -0.00002 -0.00006 -0.00002 -0.00056 0.00045 -0.00056 0.00045 0.00004 0.00000 0.00003 0.00000 -0.00041 -0.00019 -0.00014 0.00007 0.00059 -0.00012 0.00031 -0.00040 0.00013 0.00019 -0.00010 -0.00003 0.00021 0.00001 0.00015 -0.00005 -0.00029 -0.00048 -0.00052 0.00002 -0.00047 -0.00034 0.00104 -0.00015 -0.00002 0.00058 0.00010 0.00006 -0.00020 -0.00003 -0.00007 0.00079 0.00011 0.00000 -0.00013 -0.00013 0.00003 -0.00019 0.00009 0.00071 0.00005 -0.00001 0.00016 -0.00001 -0.00021 -0.00003 -0.00001 -0.00009 -0.00018 0.00112 0.00116 -0.00010 -0.00001 0.00011 -0.00002 0.00015 -0.00013 -0.00018 -0.00040 0.00058 0.00019 0.00014 -0.00033 -0.00013 -0.00008 0.00021 0.00022 -0.00014 -0.00014 -0.00028 -0.00028 0.00060 0.00014 -0.00011 -0.00003 -0.00021 0.00093 -0.00072 0.00032 0.00040 -0.00073 -0.00019 -0.00034 0.00053 -0.00023 0.00042 -0.00019 -0.00080 0.00077 0.00003 0.00028 -0.00021 -0.00007 0.00000 0.00000 0.00000 0.00029 -0.00028 0.00000 0.00000 0.00000 -0.00019 0.00019 0.00056 0.00034 -0.00048 -0.00032 -0.00001 0.00085 -0.00024 -0.00073 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00007 -0.00002 -0.00007 -0.00003 -0.00059 0.00047 -0.00059 0.00048 0.00004 0.00000 0.00004 -0.00001 -0.00043 -0.00020 -0.00015 0.00008 0.00062 -0.00013 0.00033 -0.00043 0.00013 0.00020 -0.00010 -0.00004 0.00022 0.00001 0.00015 -0.00006 2.67925 2.80482 2.66633 2.81858 2.68539 2.64423 2.70008 2.50014 2.50292 2.67767 2.62340 2.64082 2.71231 2.06391 2.69165 2.76289 2.67966 2.06434 2.08498 2.08497 2.07073 2.08720 2.64124 2.72262 2.71951 2.05480 2.62648 2.05620 2.08405 2.05295 1.84784 1.84414 1.86050 1.94660 1.94178 1.92207 2.22556 2.13555 1.93132 2.22434 2.12752 2.04035 2.14880 2.09404 2.09988 2.10930 2.07401 2.03547 2.11913 2.12859 1.87940 1.90610 1.90610 1.89827 1.89828 1.97340 2.12761 2.07718 2.07839 2.12317 2.09774 2.06228 1.90083 2.02454 2.35782 1.87343 2.17931 2.23045 1.86695 2.21621 2.20002 2.10557 2.12421 2.05340 1.92307 2.01964 2.34048 -0.00005 3.14156 0.00008 -2.05843 2.05858 0.00005 -3.14156 -0.00008 2.06348 -2.06363 0.00030 -3.14141 -0.00026 3.14143 3.14159 -3.14118 -0.00013 3.14125 0.00003 0.00000 -3.14158 3.14158 0.00000 3.14157 0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00002 -3.14157 -3.14159 0.00000 -0.00003 3.14158 3.14156 -0.00001 -0.00029 -3.14135 3.14131 0.00024 0.00002 -3.14159 -3.14157 0.00000 -0.00022 3.14148 3.14152 0.00004 -3.14129 -0.00006 0.00014 3.14138 0.00006 -3.14149 3.14154 -0.00002 0.00012 -3.14159 -3.14151 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000088 0.004461 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629366e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 6 11 7 11 14 18 5 13 17 7 8 10 9 19 12 13 12 20 21 22 23 24 15 17 16 25 18 26 27 28 1.418 1.4845 1.4112 1.4915 1.4213 1.3994 1.4283 1.3231 1.3245 1.4167 1.3882 1.3974 1.4354 1.0922 1.4244 1.4616 1.418 1.0924 1.1034 1.1034 1.0958 1.1046 1.3976 1.4404 1.4391 1.0874 1.3898 1.0881 1.1029 1.0864 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 7 14 5 4 1 1 7 2 2 6 6 6 9 8 8 12 7 7 12 1 1 1 2 2 21 9 9 10 4 4 9 3 3 15 14 14 16 15 15 18 5 5 14 3 3 16 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 18 13 17 7 8 8 6 10 10 9 19 19 12 13 13 12 20 20 2 21 22 21 22 22 10 23 23 9 24 24 15 17 17 16 25 25 18 26 26 14 27 27 16 28 28 105.8738 105.6667 106.6094 111.4681 111.1891 110.1324 127.516 122.3515 110.6579 127.437 121.9051 116.9138 123.1399 119.9464 120.3035 120.846 118.8506 116.631 121.4219 121.947 107.6691 109.2195 109.2193 108.7792 108.7793 113.0333 121.8952 119.0204 119.0844 121.6605 120.1382 118.2013 108.8912 115.9744 135.1344 107.3504 124.8849 127.7647 106.9813 126.9558 126.0628 120.6858 121.6646 117.6496 110.1677 115.729 134.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 6 6 6 11 11 7 7 7 18 18 14 14 13 5 5 4 4 1 1 8 8 1 1 7 7 2 2 6 6 6 6 19 19 8 8 13 13 8 8 12 12 7 7 20 20 3 3 17 17 3 3 15 15 14 14 25 25 15 15 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 6 6 11 11 11 7 7 11 11 11 14 14 18 18 5 13 13 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 7 8 2 21 22 6 10 1 21 22 15 17 16 28 17 9 24 14 27 2 10 2 10 9 19 9 19 12 20 12 20 12 13 12 13 10 23 10 23 4 24 4 24 9 23 9 23 16 25 16 25 5 27 5 27 18 26 18 26 3 28 3 -0.0026 179.9977 0.0042 -117.9557 117.9642 0.0026 -179.9979 -0.0042 118.2396 -118.2479 -0.0152 -180.0092 0.0128 180.0086 180.0 -180.0251 0.0063 180.022 -0.0017 0.0 -179.9995 179.9996 0.0002 180.0 -0.0011 0.0004 -180.0007 -179.9992 0.0006 0.0002 180.0 -0.0014 -180.0015 -180.0003 -0.0004 0.0019 180.0006 180.0019 0.0007 0.0176 -180.0132 180.0175 -0.0133 -0.0012 -180.0 -180.001 0.0002 0.0119 180.0055 180.0042 -0.0022 -180.0186 0.0042 -0.0105 180.0123 -0.0039 -180.0056 180.0027 0.001 -0.0057 -180.0003 -180.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373778 0.000000 9.318208 10.868800 0.000000 5.249933 6.351568 4.666123 0.000000 6.635668 7.705561 3.595681 1.392085 0.000000 1.390234 2.304679 8.606313 4.216973 5.604762 0.000000 2.306308 1.385386 9.640917 5.050054 6.378422 1.427804 0.000000 2.483303 3.608146 7.261627 2.847905 4.238541 1.374408 2.454575 0.000000 3.713111 4.134194 7.075123 2.409147 3.654994 2.374075 2.765315 1.422548 0.000000 3.611917 2.483954 9.532788 4.867537 6.055515 2.453507 1.377865 2.891558 2.462331 0.000000 1.464389 1.468385 10.716885 6.475654 7.867221 2.280724 2.280274 3.629415 4.594322 3.633508 0.000000 4.129333 3.701920 8.283954 3.658868 4.741405 2.755950 2.367510 2.460908 1.401082 1.411769 4.586475 0.000000 4.991111 5.611144 5.822484 1.308068 2.273590 3.741709 4.241098 2.517838 1.477030 3.789608 6.009456 2.469956 0.000000 8.637478 9.959630 1.415850 3.619711 2.367627 7.766512 8.669471 6.394325 5.994218 8.417375 9.969926 7.108876 4.641042 0.000000 9.665195 10.774289 2.285722 4.461082 3.076737 8.678044 9.434226 7.308105 6.683114 9.001967 10.932373 7.626497 5.233809 1.375720 0.000000 10.885379 12.117233 2.276832 5.769920 4.416329 9.970775 10.794749 8.596395 8.061632 10.412848 12.198570 9.047105 6.631179 2.261658 1.439343 0.000000 7.185929 8.555060 2.395751 2.274273 1.308311 6.336295 7.290667 4.968576 4.682950 7.138120 8.524705 5.892100 3.438945 1.452064 2.629160 3.709335 0.000000 10.657682 12.123133 1.393282 5.822969 4.603895 9.888738 10.859454 8.528222 8.216485 10.649397 12.038499 9.345208 6.877099 2.236334 2.257791 1.372010 3.570034 0.000000 2.821674 4.471399 6.526130 2.555222 3.896453 2.167255 3.456660 1.091051 2.195984 3.982580 4.191411 3.451386 2.758916 5.816434 6.870935 8.067231 4.364615 7.849102 0.000000 4.468124 2.816170 10.464195 5.818542 6.928065 3.449454 2.162278 3.977887 3.449034 1.086332 4.189470 2.186759 4.656540 9.295417 9.782795 11.210894 8.069839 11.531745 5.068902 0.000000 2.083842 2.084647 11.215024 7.064609 8.446481 2.982846 2.980975 4.266877 5.246710 4.269185 1.097904 5.238266 6.635941 10.507187 11.490266 12.737387 9.065014 12.544697 4.755609 4.751246 0.000000 2.083839 2.084645 11.215270 7.064801 8.446567 2.982898 2.981027 4.266942 5.246787 4.269246 1.097902 5.238337 6.636029 10.507352 11.490418 12.737602 9.065118 12.544961 4.755678 4.751302 1.871952 0.000000 5.219256 4.612726 8.395020 3.970133 4.799340 3.847064 3.353032 3.446068 2.163047 2.150653 5.616194 1.091157 2.667246 7.120264 7.443329 8.882009 6.052215 9.336911 4.349317 2.492391 6.246935 6.247013 0.000000 5.891790 6.176606 6.114923 2.141389 2.546034 4.567097 4.792145 3.478710 2.193236 4.037599 6.773272 2.626031 1.105506 4.799754 5.101555 6.538857 3.845845 7.001473 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85930 0.95131 0.89848 0.97166 1.12644 1.33334 0.16080 0.34860 0.46537 1.13235 0.85930 0.95181 0.89726 1.10041 1.00656 1.32388 0.31332 0.19313 0.46262 1.13241 0.85924 0.96042 0.89288 1.02069 1.18434 1.21411 0.17555 0.34006 0.45568 1.15985 0.83014 0.89628 0.80145 0.87322 1.15498 0.85663 -0.03387 0.24031 0.29367 1.15987 0.83017 0.90088 0.77794 0.87342 1.15415 0.85201 -0.03790 0.23709 0.28920 1.17435 0.81390 0.77407 0.29317 0.95420 0.77259 0.85208 -0.07846 0.02089 0.21359 1.17437 0.81394 0.77795 0.28941 0.75719 0.97258 0.84433 0.02144 -0.02860 0.20238 1.17427 0.81402 0.74527 0.57260 0.91898 0.94524 0.78713 0.13118 0.18248 0.21706 1.17434 0.81400 0.75752 0.40056 0.91021 0.91572 0.79258 -0.11748 -0.34256 0.22053 1.17428 0.81414 0.74627 0.52594 0.93290 0.92061 0.80159 0.07572 0.10164 0.24433 1.17458 0.81396 0.77955 0.61027 0.76266 0.71381 1.03629 0.05252 0.05241 0.22252 1.17435 0.81407 0.75118 0.54853 0.91518 0.94159 0.76717 0.08891 0.12706 0.25221 1.17446 0.81399 0.77609 0.51591 0.91170 0.93301 0.72669 0.09490 0.20792 0.21425 1.17445 0.81401 0.77911 0.32180 0.88347 0.79339 0.86600 -0.10846 -0.07237 0.21905 1.17433 0.81420 0.75551 0.51033 0.89181 0.95791 0.79189 0.05337 0.17336 0.23606 1.17435 0.81423 0.75689 0.47068 0.92863 0.91295 0.80142 0.10501 0.03587 0.26221 1.17442 0.81406 0.77502 0.50103 0.89705 0.94598 0.74586 0.09221 0.20412 0.20479 1.17444 0.81414 0.77805 0.44448 0.76562 0.95099 0.83867 0.06818 0.10051 0.23228 0.50534 0.19642 0.51341 0.22835 0.51640 0.24112 0.51640 0.24111 0.51664 0.24813 0.51015 0.25419 0.51298 0.20143 0.51606 0.21923 0.50462 0.24640 0.51857 0.21241 0.5135 -0.6927 -0.0001 0.8623 -68.9476 -94.7465 -106.6782 5.3982 -0.0023 0.0013 21.1765 -4.6224 -16.5541 5.3982 -0.0023 0.0013 -102.0305 -22.7608 0.0268 9.2557 46.1466 0.0328 15.3649 7.3308 0.0089 -0.0061 -8682.2484 -811.4429 -115.9424 340.8151 -0.0988 -53.8122 -0.0009 0.1126 -0.0147 -1682.7482 -1877.9311 -170.0710 0.0383 0.0394 13.8206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402592 0.000000 9.448560 10.991726 0.000000 5.325007 6.434849 4.686032 0.000000 6.752920 7.795562 3.652635 1.428270 0.000000 1.417952 2.325748 8.712442 4.277024 5.688856 0.000000 2.323852 1.411235 9.725765 5.102916 6.432390 1.416655 0.000000 2.516961 3.643855 7.350041 2.894036 4.312778 1.388191 2.457372 0.000000 3.768359 4.194218 7.118475 2.432513 3.667375 2.406522 2.797229 1.435399 0.000000 3.650380 2.518339 9.596339 4.913284 6.075970 2.460139 1.397428 2.898084 2.484715 0.000000 1.484500 1.491518 10.861815 6.568956 7.989881 2.316424 2.313660 3.677135 4.666723 3.684391 0.000000 4.184879 3.749689 8.338402 3.704040 4.749120 2.782494 2.395783 2.480438 1.424395 1.417954 4.653094 0.000000 5.027989 5.655649 5.857082 1.323099 2.274594 3.758683 4.258140 2.519565 1.461637 3.802447 6.064064 2.484850 0.000000 8.753921 10.067105 1.421296 3.638919 2.403363 7.858772 8.741800 6.471908 6.028584 8.468583 10.099433 7.152206 4.673485 0.000000 9.804971 10.901587 2.293426 4.516350 3.110668 8.792522 9.528906 7.410351 6.743262 9.073072 11.083616 7.690054 5.301757 1.397640 0.000000 11.025116 12.245081 2.287153 5.818573 4.456880 10.085237 10.888718 8.697317 8.119781 10.483472 12.350441 9.110022 6.694964 2.285595 1.439076 0.000000 7.313678 8.661013 2.426514 2.271956 1.324499 6.431166 7.356640 5.046899 4.700269 7.173100 8.661554 5.913254 3.435178 1.440372 2.623304 3.717518 0.000000 10.797803 12.256612 1.399449 5.863244 4.665073 10.005877 10.956747 8.629249 8.275429 10.726100 12.193163 9.413985 6.934506 2.261780 2.273916 1.389787 3.600175 0.000000 2.856526 4.511056 6.620010 2.586118 3.986991 2.185792 3.461721 1.092191 2.195094 3.990140 4.242069 3.467277 2.747413 5.898189 6.976815 8.172567 4.458262 7.953786 0.000000 4.499671 2.831085 10.533161 5.875011 6.949374 3.454320 2.176659 3.990418 3.481151 1.092402 4.225731 2.200721 4.684724 9.352634 9.859012 11.286672 8.106837 11.614406 5.082515 0.000000 2.121231 2.121719 11.392471 7.188451 8.603431 3.045614 3.040412 4.343807 5.349553 4.347420 1.103392 5.334672 6.722074 10.669672 11.675188 12.923042 9.236063 12.732074 4.834801 4.812107 0.000000 2.121228 2.121719 11.392387 7.188469 8.603364 3.045672 3.040471 4.343882 5.349645 4.347494 1.103390 5.334758 6.722181 10.669574 11.675123 12.922965 9.235938 12.731975 4.834872 4.812174 1.840558 0.000000 5.279880 4.670605 8.420858 4.001510 4.768528 3.878108 3.392744 3.465913 2.178062 2.172978 5.690919 1.095763 2.680667 7.135990 7.477478 8.915780 6.037050 9.377915 4.362349 2.528816 6.352032 6.352122 0.000000 5.958537 6.266553 6.064981 2.106732 2.429373 4.615409 4.856355 3.501714 2.209632 4.101812 6.866344 2.684978 1.104598 4.744818 5.080942 6.516757 3.742990 6.975057 3.842100 4.796057 7.528293 7.528350 2.409467 0.000000 9.797353 10.663570 3.339430 4.478239 3.059363 8.675593 9.264084 7.323401 6.469417 8.661863 10.990369 7.250903 5.007923 2.207739 1.087359 2.273744 3.042949 3.330974 7.046057 9.362205 11.603498 11.603446 6.899495 4.573462 0.000000 12.033781 13.168216 3.335336 6.773950 5.376158 11.050874 11.794342 9.666124 9.005977 11.310851 13.334236 9.915937 7.559057 3.340045 2.266646 1.088099 4.752547 2.212663 9.189487 12.064134 13.913933 13.913859 9.633293 7.268860 2.759179 0.000000 6.856478 8.459650 2.592195 2.451427 2.122381 6.157076 7.241929 4.818550 4.795705 7.270339 8.274363 6.135040 3.764061 2.183029 3.537407 4.409537 1.102941 3.956161 4.035065 8.275130 8.811967 8.811850 6.444020 4.337478 4.097642 5.488662 0.000000 11.527621 13.103135 2.111566 6.777639 5.655165 10.820889 11.835413 9.460995 9.206849 11.676333 12.953674 10.391279 7.906546 3.265736 3.351936 2.283271 4.506652 1.086390 8.715031 12.591202 13.469016 13.468905 10.401725 8.008119 4.393112 2.788174 4.679995 0.000000 1.7100023 0.1170114 0.1095984 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6553 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.209225403342 -835.272654760060 -0.063429356718 -835.345329114912 -0.072674354852 -835.030873570414 0.314455544498 -835.359714405747 -0.328840835333 -835.393290927634 -0.033576521887 -835.393542326426 -0.000251398792 -835.393551882718 -0.000009556292 -835.393555639854 -0.000003757136 -835.393688053836 -0.000132413982 -835.393687491632 0.000000562204 -835.393688291690 -0.000000800059 -835.393688306528 -0.000000014837 -835.393688332451 -0.000000025923 -835.393688333163 -0.000000000713 -835.393688333195 -0.000000000032 -835.393688333193 0.000000000002 -835.393688333 17 8.322594128394e+02 -4.183316769990e+03 1.399222500065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02031520e-01 -2.72546769e-01 -3.74019292e-05 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002573849 0.014661062 -0.000002219 0.014854124 -0.006689420 0.000000303 -0.000246482 -0.003013663 -0.000007914 0.003487711 0.017672058 -0.000005521 -0.002063258 -0.018588428 -0.000005454 0.003033238 -0.014654362 0.000001456 -0.011308926 0.010835840 -0.000000691 -0.003626237 0.007033970 0.000004124 -0.024090619 -0.000580140 0.000012790 -0.001043142 -0.009088913 -0.000000285 0.005252910 0.005274743 0.000000255 0.005525501 -0.012550637 -0.000001103 0.020280475 -0.005315191 -0.000034642 0.023158451 0.018837269 -0.000021947 -0.011024286 -0.006454943 -0.000002283 0.005668318 -0.008575400 -0.000001936 -0.016891412 0.002384605 0.000058394 0.000180523 0.011050195 0.000004044 -0.001785964 -0.001038659 -0.000000705 0.003115993 -0.002643773 0.000000272 0.006027274 0.004607357 -0.000954450 0.006027531 0.004607650 0.000955164 -0.002928747 -0.002368175 -0.000000155 -0.006544388 0.001820348 0.000013318 0.005155607 -0.006609480 -0.000002114 -0.009889849 -0.004263840 0.000001697 0.005451900 -0.003041552 -0.000015625 -0.013202397 0.006691479 0.000005227 0.024090619 0.007917259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.401816820065 -835.401828985476 -0.000012165411 -835.401827030726 0.000001954749 -835.401829537929 -0.000002507203 -835.401829599906 -0.000000061977 -835.401829607733 -0.000000007827 -835.401829608809 -0.000000001076 -835.401829609104 -0.000000000295 -835.401829609118 -0.000000000014 -835.401829609115 0.000000000003 -835.401829609 10 8.316303427320e+02 -4.162432675608e+03 1.389189519093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00194 0.03987 -0.00322 -0.00806 0.00228 -0.05517 -0.00301 -0.00031 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85925 0.95427 0.90880 0.95884 1.11351 1.33389 0.17336 0.35676 0.47247 1.13242 0.85925 0.95503 0.90830 1.08269 0.99860 1.32336 0.31723 0.21019 0.46954 1.13241 0.85925 0.95980 0.89423 1.01458 1.18694 1.21303 0.17660 0.34454 0.45460 1.15997 0.83005 0.90221 0.83031 0.85737 1.13797 0.84944 -0.01414 0.23822 0.29730 1.15999 0.83007 0.90701 0.80661 0.85652 1.13534 0.84731 -0.01774 0.23726 0.29375 1.17439 0.81392 0.77246 0.31304 0.94483 0.76849 0.84985 -0.08356 0.01179 0.21487 1.17440 0.81395 0.77607 0.31393 0.74976 0.96642 0.84003 0.01524 -0.03386 0.20572 1.17430 0.81404 0.74573 0.58313 0.91249 0.94153 0.78183 0.13348 0.17797 0.22108 1.17435 0.81401 0.75692 0.40954 0.90867 0.90854 0.79135 -0.12016 -0.34273 0.22331 1.17432 0.81416 0.74693 0.53685 0.92771 0.91317 0.79631 0.07353 0.09924 0.24701 1.17462 0.81399 0.77810 0.62059 0.75939 0.70332 1.02877 0.05530 0.05417 0.21372 1.17439 0.81409 0.75148 0.56001 0.90929 0.93479 0.76147 0.08842 0.12704 0.25320 1.17446 0.81398 0.77610 0.51936 0.91411 0.93067 0.72776 0.08741 0.21011 0.21822 1.17444 0.81404 0.77714 0.32475 0.88567 0.78545 0.86704 -0.11136 -0.06696 0.22185 1.17436 0.81421 0.75575 0.51982 0.88932 0.94931 0.78498 0.05124 0.17148 0.23850 1.17437 0.81425 0.75641 0.48186 0.92551 0.90444 0.79677 0.10096 0.03249 0.26360 1.17442 0.81407 0.77458 0.50001 0.90046 0.94355 0.74531 0.09003 0.19899 0.20946 1.17448 0.81417 0.77669 0.45851 0.76177 0.93920 0.83376 0.06673 0.09433 0.23576 0.50522 0.19996 0.51056 0.23470 0.51407 0.24491 0.51407 0.24491 0.51406 0.25056 0.50967 0.24533 0.50819 0.21314 0.50991 0.23296 0.50537 0.23832 0.50968 0.22675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.263588 -0.256603 -0.235976 -0.088705 -0.056117 0.219918 0.178338 -0.485571 0.476196 -0.329240 -0.201980 -0.374178 -0.372189 0.327931 -0.348965 -0.250678 -0.350873 -0.155384 0.294813 0.254741 0.241023 0.241026 0.235384 0.245002 0.278671 0.257124 0.256314 0.263563 0.00000 1.10670114e-01 -2.88137295e-01 -1.14482217e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2813 -0.7324 -0.0003 0.7845 -66.6165 -95.2597 -107.2876 5.4030 0.0005 0.0001 23.1048 -5.5384 -17.5663 5.4030 0.0005 0.0001 -116.4891 -22.7376 0.0220 10.9907 51.3900 0.0060 15.0211 7.2442 0.0018 -0.0013 -8668.4647 -815.8608 -116.9493 343.7065 0.1514 -67.4717 -0.0067 0.1182 -0.0191 -1719.7399 -1931.0815 -171.2208 -0.0132 0.0181 8.0924 0 -835.4018296 3.807E-9 1.307E-4 17.1778435,-4.1176953,-13.0601482,4.0170164,0.0003421,0.0000423 C01 [X(C13H10N2O3)] 0.1106701 -0.2881373 -0.0001145 @ 0.000034721 -0.000113319 -0.000000120 -0.000162850 -0.000102707 0.000000043 0.000000479 -0.000113114 -0.000032974 0.000459781 -0.000281348 -0.000005469 -0.000429613 0.000196641 0.000008024 -0.000046652 0.000327975 -0.000000620 0.000438155 -0.000095330 0.000000062 -0.000166834 -0.000068342 0.000002715 0.000316724 0.000043453 0.000017263 0.000044457 -0.000039724 -0.000002305 -0.000123059 0.000077271 0.000000034 -0.000130763 0.000034621 0.000004243 -0.000261861 0.000084411 -0.000045753 -0.000351987 0.000188458 0.000011467 0.000065568 -0.000088957 -0.000014398 -0.000057749 -0.000047337 -0.000001512 0.000236505 0.000017005 0.000035926 0.000105222 0.000053973 0.000016384 0.000046533 0.000039349 -0.000000615 0.000019410 -0.000014774 -0.000000507 -0.000023508 -0.000028730 -0.000006701 -0.000023280 -0.000028845 0.000006697 -0.000002432 -0.000024420 0.000000628 0.000121684 0.000023655 0.000011507 0.000045202 -0.000017581 -0.000000548 -0.000043140 -0.000005672 0.000000147 -0.000076326 -0.000060179 -0.000006505 -0.000034389 0.000043570 0.000002885 232.15069999999992 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000273969 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29209.inp" -scrdir="/scratch/" chk=000273969-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273969 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000453 0.000131 0.007261 0.002843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.839222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.2109972719 200 472 200 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402591 0.000000 9.448560 10.991725 0.000000 5.325006 6.434848 4.686033 0.000000 6.752921 7.795562 3.652635 1.428271 0.000000 1.417952 2.325748 8.712441 4.277023 5.688856 0.000000 2.323852 1.411236 9.725765 5.102915 6.432390 1.416655 0.000000 2.516961 3.643854 7.350041 2.894036 4.312779 1.388190 2.457371 0.000000 3.768359 4.194218 7.118475 2.432512 3.667375 2.406522 2.797229 1.435399 0.000000 3.650380 2.518339 9.596339 4.913283 6.075970 2.460139 1.397428 2.898084 2.484715 0.000000 1.484501 1.491517 10.861816 6.568956 7.989882 2.316425 2.313661 3.677134 4.666723 3.684391 0.000000 4.184879 3.749689 8.338403 3.704041 4.749121 2.782495 2.395783 2.480439 1.424396 1.417953 4.653094 0.000000 5.027989 5.655649 5.857082 1.323099 2.274594 3.758682 4.258140 2.519566 1.461637 3.802447 6.064065 2.484851 0.000000 8.753921 10.067105 1.421296 3.638919 2.403363 7.858772 8.741800 6.471909 6.028584 8.468583 10.099434 7.152207 4.673485 0.000000 9.804971 10.901587 2.293426 4.516351 3.110668 8.792522 9.528906 7.410352 6.743262 9.073072 11.083617 7.690055 5.301758 1.397639 0.000000 11.025116 12.245081 2.287153 5.818574 4.456880 10.085237 10.888717 8.697317 8.119781 10.483472 12.350442 9.110022 6.694964 2.285595 1.439076 0.000000 7.313678 8.661013 2.426514 2.271956 1.324499 6.431166 7.356640 5.046899 4.700268 7.173099 8.661554 5.913254 3.435178 1.440372 2.623304 3.717518 0.000000 10.797803 12.256611 1.399448 5.863244 4.665072 10.005876 10.956746 8.629248 8.275428 10.726099 12.193163 9.413985 6.934505 2.261779 2.273915 1.389786 3.600174 0.000000 2.856526 4.511056 6.620010 2.586118 3.986992 2.185792 3.461721 1.092192 2.195095 3.990140 4.242069 3.467277 2.747414 5.898190 6.976816 8.172568 4.458262 7.953786 0.000000 4.499671 2.831085 10.533162 5.875011 6.949375 3.454320 2.176659 3.990418 3.481152 1.092403 4.225731 2.200721 4.684724 9.352634 9.859013 11.286673 8.106837 11.614406 5.082515 0.000000 2.121232 2.121719 11.392471 7.188451 8.603431 3.045614 3.040413 4.343807 5.349553 4.347420 1.103391 5.334673 6.722075 10.669673 11.675189 12.923043 9.236063 12.732074 4.834801 4.812108 0.000000 2.121229 2.121719 11.392386 7.188468 8.603364 3.045672 3.040471 4.343881 5.349646 4.347494 1.103390 5.334758 6.722181 10.669574 11.675123 12.922965 9.235937 12.731975 4.834872 4.812174 1.840558 0.000000 5.279879 4.670605 8.420858 4.001510 4.768528 3.878108 3.392743 3.465913 2.178063 2.172977 5.690919 1.095763 2.680668 7.135990 7.477479 8.915781 6.037051 9.377915 4.362350 2.528816 6.352032 6.352122 0.000000 5.958537 6.266553 6.064982 2.106733 2.429373 4.615409 4.856354 3.501714 2.209631 4.101811 6.866343 2.684978 1.104598 4.744818 5.080943 6.516758 3.742990 6.975057 3.842100 4.796057 7.528293 7.528350 2.409467 0.000000 9.797353 10.663569 3.339430 4.478239 3.059362 8.675593 9.264084 7.323401 6.469417 8.661862 10.990369 7.250903 5.007923 2.207739 1.087360 2.273744 3.042949 3.330973 7.046057 9.362205 11.603498 11.603446 6.899495 4.573463 0.000000 12.033781 13.168216 3.335337 6.773950 5.376158 11.050874 11.794342 9.666125 9.005976 11.310850 13.334236 9.915937 7.559057 3.340044 2.266646 1.088099 4.752547 2.212663 9.189488 12.064134 13.913933 13.913859 9.633293 7.268860 2.759179 0.000000 6.856477 8.459649 2.592196 2.451426 2.122381 6.157075 7.241928 4.818550 4.795704 7.270338 8.274363 6.135041 3.764060 2.183029 3.537407 4.409538 1.102941 3.956161 4.035064 8.275130 8.811967 8.811849 6.444020 4.337478 4.097641 5.488662 0.000000 11.527621 13.103134 2.111566 6.777639 5.655165 10.820889 11.835413 9.460996 9.206849 11.676333 12.953675 10.391280 7.906546 3.265736 3.351936 2.283271 4.506653 1.086391 8.715032 12.591203 13.469017 13.468905 10.401726 8.008120 4.393112 2.788174 4.679996 0.000000 C13H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:16,15,12,10,18,8,13,17,11,9,14,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28OOON2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s1;s2s6;s6;s8;s7;s1s2;s9s10;s4s9;s3;s14;s15;s5s14;s3s16;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7100023 0.1170114 0.1095984 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= 8256 NPrTT= 43186 LenC2= 6553 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.231275263597 -835.289291390779 -0.058016127182 -835.354622449111 -0.065331058332 -835.034486185052 0.320136264059 -835.366731500574 -0.332245315522 -835.401317404805 -0.034585904231 -835.401680131052 -0.000362726247 -835.401702589463 -0.000022458410 -835.401707871793 -0.000005282331 -835.401831033108 -0.000123161315 -835.401829678172 0.000001354936 -835.401831429316 -0.000001751144 -835.401831410888 0.000000018428 -835.401831443603 -0.000000032715 -835.401831445884 -0.000000002281 -835.401831445961 -0.000000000077 -835.401831445966 -0.000000000004 -835.401831445967 -0.000000000002 -835.401831446 18 8.316303467116e+02 -4.162432731948e+03 1.389189556519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083828. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 2.30D+03 4.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 4.10D+02 4.39D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.28D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 2.07D-03 5.14D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 5.41D-07 5.73D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 3.35D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.39D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.168 14.695 158.415 0.009 0.004 67.733 954.880 90.101 358.064 0.016 0.009 100.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.500S 2018-03-12T19:00:48.000+01:00 -18.83838 -18.82340 -18.81838 -14.02159 -14.01905 -10.02627 -9.98302 -9.97940 -9.96945 -9.96672 -9.94485 -9.93879 -9.92835 -9.92558 -9.92246 -9.92112 -9.91901 -9.91882 -1.03890 -1.02621 -0.95577 -0.90779 -0.80322 -0.77816 -0.73988 -0.71438 -0.69978 -0.68871 -0.63765 -0.59910 -0.57695 -0.56967 -0.55128 -0.51995 -0.50054 -0.48347 -0.47413 -0.47002 -0.46142 -0.45151 -0.44313 -0.40819 -0.40533 -0.40475 -0.39253 -0.37639 -0.37177 -0.37005 -0.36540 -0.35286 -0.34653 -0.32950 -0.32614 -0.32588 -0.31898 -0.30326 -0.28426 -0.26501 -0.25791 -0.23174 -0.20743 -0.18708 -0.18531 -0.10325 -0.06057 -0.04272 -0.01279 0.00760 0.01753 0.04336 0.04769 0.06319 0.06888 0.09180 0.09523 0.10261 0.11038 0.11765 0.12415 0.12924 0.13703 0.14352 0.14794 0.16189 0.17114 0.17931 0.18597 0.19471 0.20492 0.22420 0.22523 0.22532 0.23747 0.25141 0.25654 0.25969 0.26249 0.27075 0.27330 0.28143 0.29894 0.30133 0.31652 0.31836 0.32593 0.33353 0.33402 0.34463 0.35055 0.35180 0.35532 0.36632 0.37157 0.37227 0.38040 0.38833 0.39570 0.40052 0.40810 0.41949 0.42140 0.42785 0.43038 0.43182 0.44464 0.44670 0.47004 0.48341 0.49135 0.51336 0.54848 0.55310 0.57785 0.57937 0.58982 0.59282 0.60419 0.61180 0.61979 0.63756 0.64509 0.66390 0.68907 0.71860 0.72949 0.74555 0.75519 0.76760 0.80341 0.80361 0.81051 0.81984 0.82691 0.87298 0.88826 0.90323 0.92387 0.93977 0.95183 0.96079 0.97653 1.00855 1.01965 1.04128 1.06737 1.07542 1.09870 1.11006 1.13961 1.15357 1.19167 1.19736 1.22193 1.23464 1.31871 1.35680 1.41437 1.43847 1.53805 1.71572 1.73267 1.74529 22.25506 22.30187 22.42443 22.44503 22.50144 22.55066 22.55417 22.57481 22.63115 22.65290 22.69961 22.70199 22.76355 31.47890 31.54144 41.49705 41.51825 41.53264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.263584 -0.256598 -0.235975 -0.088704 -0.056120 0.219915 0.178334 -0.485592 0.476207 -0.329229 -0.202005 -0.374166 -0.372194 0.327923 -0.348963 -0.250680 -0.350868 -0.155378 0.294815 0.254741 0.241029 0.241032 0.235383 0.245004 0.278675 0.257123 0.256317 0.263562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.263584 -0.256598 -0.235975 -0.088704 -0.056120 0.219915 0.178334 -0.190777 0.476207 -0.074488 0.280055 -0.138783 -0.127190 0.327923 -0.070288 0.006443 -0.094551 0.108183 0.00000 1.08168571e-01 2.89089735e-01 1.14094412e-04 4.81168489e+02 1.46951328e+01 1.58415200e+02 8.75517297e-03 3.59582573e-03 6.77332980e+01 -15.6371 -9.4987 -2.7049 -0.0014 0.0001 0.0012 1.9757 30.7566 35.0914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.0069 30.7102 35.0225 39.6745 91.5411 106.9790 153.5005 198.2712 215.5938 226.5490 259.5100 268.1694 355.6509 387.6602 392.4436 441.4525 451.3443 515.6736 570.8140 585.8851 611.7847 628.0605 652.0542 681.1979 723.8795 736.5456 766.4271 781.1517 795.1754 812.8927 827.7301 841.2251 869.9093 892.5584 906.6998 911.5877 931.9167 933.6394 964.2781 971.0735 980.6273 981.4597 1013.0621 1056.2008 1059.9632 1065.1552 1120.2047 1131.8510 1135.7183 1169.2470 1189.0877 1237.2240 1253.3840 1261.7892 1301.7286 1351.4627 1365.4574 1370.3147 1387.4663 1455.7215 1464.8197 1476.7924 1486.3513 1502.4972 1555.7617 1599.6068 1609.5404 1623.5049 3016.4120 3033.5823 3059.4649 3095.3313 3142.8215 3184.8666 3188.2477 3224.5558 3244.8653 3268.6596 2.3097 4.8862 6.6945 6.3414 6.3932 5.8222 5.5326 3.6283 5.9358 7.9456 5.0028 6.6920 3.9815 5.3610 6.1354 3.4278 7.2786 6.0504 6.4962 3.0769 4.2006 7.6604 4.3119 9.6568 4.3105 1.2702 6.7098 5.0349 5.3694 1.3513 1.3140 10.8662 6.4722 1.3754 1.3815 3.7966 1.3475 3.6808 1.4771 5.2701 4.1179 1.5289 1.5901 3.0621 3.7975 1.4565 1.0367 1.4435 1.5662 2.7746 1.7468 1.5318 1.7652 2.1892 1.7414 2.1879 1.3249 2.6029 4.2685 4.5029 4.5557 3.3130 1.2073 5.6912 6.1775 8.1926 7.8198 7.8940 1.0534 1.0883 1.0884 1.1190 1.0898 1.0952 1.0940 1.0915 1.0993 1.1081 0.0003 0.0027 0.0048 0.0059 0.0316 0.0393 0.0768 0.0840 0.1626 0.2403 0.1985 0.2835 0.2967 0.4747 0.5567 0.3936 0.8736 0.9479 1.2471 0.6223 0.9263 1.7804 1.0802 2.6402 1.3308 0.4060 2.3222 1.8101 2.0003 0.5261 0.5304 4.5306 2.8857 0.6456 0.6691 1.8588 0.6895 1.8904 0.8092 2.9280 2.3331 0.8677 0.9615 2.0126 2.5138 0.9736 0.7665 1.0896 1.1902 2.2349 1.4552 1.3815 1.6339 2.0536 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