Gaussian 09 GINC-KIMIK2024 CBGUSER 000292612 EM64L-G09RevD.01 9-Apr-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10334.inp" -scrdir="/scratch/" chk=000292612.chk nprocshared=4 mem=7GB #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 000292612 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 16 16 14 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 14 14 15 15 16 16 17 18 18 18 7 13 13 6 7 7 9 10 6 13 14 15 11 12 18 11 19 12 20 21 22 16 23 17 24 17 25 26 27 28 29 1.3868 1.4368 1.1989 1.41 1.3106 1.4679 1.4074 1.4078 1.4163 1.4568 1.4114 1.4139 1.4056 1.4065 1.4919 1.3933 1.0943 1.3922 1.0951 1.0888 1.0889 1.3863 1.0934 1.3864 1.091 1.4113 1.089 1.092 1.1017 1.0988 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 6 7 7 9 6 6 13 3 3 5 1 1 3 11 11 12 4 4 11 4 4 12 8 8 9 8 8 10 1 1 2 5 5 16 6 6 17 14 14 17 15 15 16 8 8 8 27 27 28 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 7 9 10 10 13 14 14 5 15 15 3 4 4 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 2 5 5 16 23 23 17 24 24 17 25 25 16 26 26 27 28 29 28 29 29 121.5106 119.6576 119.9349 120.2844 119.7807 119.6861 119.6903 120.6235 120.7557 119.2153 120.029 123.2516 111.5388 125.2096 119.5337 120.2514 120.2107 119.945 119.755 120.3 120.0367 119.4992 120.4641 120.3853 119.9666 119.6481 120.3185 119.9815 119.6999 112.7451 115.1384 132.1165 119.8502 119.0288 121.121 119.2181 119.097 121.6849 120.2352 120.3094 119.4554 120.9771 119.8713 119.1516 110.6248 112.5276 112.5103 106.9765 106.9486 106.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 7 7 7 7 6 6 9 9 10 10 7 7 10 10 7 7 9 9 13 13 14 14 6 6 14 14 6 6 13 13 3 3 5 5 12 12 18 18 11 11 18 18 11 11 11 12 12 12 4 4 19 19 4 4 20 20 5 5 23 23 6 6 24 24 14 14 25 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 7 7 13 13 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 18 18 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 3 4 2 5 5 15 1 4 1 3 1 3 11 19 11 19 12 20 12 20 3 15 3 15 1 2 1 2 16 23 16 23 17 24 17 24 9 21 9 21 10 22 10 22 27 28 29 27 28 29 8 21 8 21 8 22 8 22 17 25 17 25 16 26 16 26 15 26 15 26 -0.0044 -179.9974 -179.9966 -0.001 -0.0036 179.9964 0.0067 179.9987 179.917 -0.0758 -0.0869 179.9203 179.9733 -0.0236 -0.0228 179.9803 -179.9713 0.0272 0.0248 -179.9767 -0.0018 179.9983 179.9979 -0.0021 0.0038 179.9983 -179.9958 -0.0013 0.0015 -179.9989 -179.9988 0.0007 -179.9983 -0.0008 0.0017 179.9991 0.0866 -179.8903 179.3404 -0.6365 -0.0846 179.8905 -179.3387 0.6364 -89.6309 29.9635 150.8218 89.6179 -150.7878 -29.9294 -0.0331 179.9439 179.9638 -0.0592 0.0292 -179.946 -179.9693 0.0555 -0.0006 -179.9988 179.9999 0.0017 -0.0007 179.9987 -179.9981 0.0013 0.0002 -179.9992 179.9984 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7425 LenP2D= 24625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.57D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00873 0.01191 0.01299 0.01446 0.01544 0.01714 0.01755 0.01760 0.01808 0.01859 0.01994 0.02023 0.02030 0.02047 0.02061 0.02092 0.02093 0.02099 0.02106 0.02116 0.02124 0.02134 0.02180 0.02341 0.07135 0.07291 0.15071 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16049 0.21808 0.22005 0.22192 0.22615 0.23076 0.24082 0.24617 0.24995 0.25000 0.25000 0.25000 0.25375 0.28712 0.33414 0.33517 0.33808 0.33848 0.34302 0.34319 0.34425 0.34583 0.34680 0.34915 0.34934 0.34949 0.35937 0.37436 0.38320 0.39362 0.40916 0.41194 0.41577 0.42422 0.43157 0.43742 0.44476 0.44722 0.45198 0.45944 0.46647 0.47787 0.48192 0.63766 0.96125 RFO step: Lambda=-5.06284129D-05 EMin= 8.73132197D-03 1 2 3 0.00251189 0.00000745 0.00000000 0.00000405 0.00000127 0.00000127 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.67052 2.76390 2.34190 2.65568 2.49031 2.78118 2.68579 2.68527 2.71221 2.77972 2.68378 2.68611 2.68744 2.68512 2.86571 2.65899 2.06766 2.66129 2.06707 2.07210 2.07203 2.65574 2.06907 2.65617 2.06659 2.69078 2.06892 2.07043 2.09414 2.08712 2.08705 2.11932 2.06867 2.08418 2.11669 2.08231 2.09281 2.09942 2.09096 2.13213 2.07277 2.07829 2.16523 1.97075 2.14721 2.06250 2.11026 2.11027 2.09650 2.07064 2.11604 2.09467 2.08150 2.10700 2.11446 2.08318 2.08554 2.11592 2.08263 2.08464 2.04670 1.98822 2.24826 2.09315 2.07031 2.11972 2.09603 2.06034 2.12682 2.09285 2.09812 2.09222 2.10663 2.09033 2.08623 1.93560 1.94889 1.94935 1.86989 1.86966 1.88665 0.00028 -3.14096 3.14149 -0.00021 -0.00002 3.14157 -0.00015 3.14105 3.14134 0.00009 -0.00327 3.13867 3.13927 0.00150 0.00063 -3.13713 -3.13897 -0.00136 -0.00039 3.13722 0.00007 -3.14153 -3.14152 0.00007 0.00005 3.14151 -3.14155 -0.00009 -0.00003 3.14155 3.14157 -0.00004 3.14154 -0.00009 -0.00006 3.14150 -0.00596 3.13524 3.11718 -0.02481 0.00621 -3.13509 -3.11693 0.02496 -1.56067 0.52345 2.63839 1.56196 -2.63710 -0.52216 0.00262 -3.13857 3.14028 -0.00091 -0.00312 3.13818 -3.14066 0.00064 -0.00003 -3.14159 3.14158 0.00002 0.00000 3.14156 -3.14156 0.00001 0.00005 -3.14152 -3.14158 0.00004 0.00225 -0.00150 0.00224 -0.00009 -0.00024 0.00004 0.00023 0.00003 -0.00015 -0.00069 -0.00078 -0.00036 -0.00027 -0.00051 0.00011 -0.00070 -0.00003 -0.00031 -0.00022 -0.00002 -0.00005 -0.00019 -0.00002 -0.00028 0.00009 -0.00055 -0.00010 -0.00012 -0.00025 -0.00022 -0.00024 -0.00065 0.00040 -0.00018 0.00050 -0.00032 -0.00037 0.00035 0.00002 0.00001 0.00031 -0.00032 -0.00056 0.00040 0.00016 -0.00001 -0.00007 0.00008 0.00011 -0.00025 0.00015 0.00003 0.00002 -0.00005 0.00009 -0.00012 0.00003 0.00009 -0.00006 -0.00003 -0.00055 0.00117 -0.00062 -0.00015 0.00000 0.00015 0.00006 -0.00001 -0.00005 0.00001 -0.00018 0.00017 0.00005 -0.00019 0.00014 -0.00022 -0.00017 -0.00019 0.00018 0.00020 0.00024 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00074 -0.00076 0.00113 -0.00050 0.00082 -0.00119 0.00033 -0.00025 -0.00004 0.00052 -0.00038 0.00000 0.00019 -0.00005 -0.00003 -0.00056 -0.00007 -0.00041 0.00024 0.00022 0.00025 0.00033 -0.00006 0.00003 0.00015 -0.00021 0.00005 0.00002 0.00003 0.00006 0.00006 -0.00238 -0.00025 0.00037 -0.00088 0.00051 -0.00048 0.00019 0.00029 -0.00019 0.00057 -0.00038 0.00145 -0.00225 0.00080 -0.00001 0.00000 0.00000 -0.00050 -0.00019 0.00069 -0.00026 0.00009 0.00017 0.00019 0.00005 -0.00024 0.00007 0.00013 -0.00020 -0.00212 0.00186 0.00026 0.00002 -0.00039 0.00037 0.00045 -0.00039 -0.00005 0.00002 -0.00025 0.00024 -0.00030 -0.00019 0.00048 -0.00044 -0.00100 -0.00096 0.00066 0.00069 0.00123 0.00007 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00005 0.00004 0.00014 0.00005 -0.00005 -0.00014 0.00005 0.00015 0.00023 0.00034 -0.00004 -0.00014 -0.00023 -0.00033 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00047 -0.00059 -0.00059 -0.00070 0.00048 0.00060 0.00059 0.00071 0.00013 0.00001 0.00020 0.00002 -0.00010 0.00009 0.00012 0.00024 0.00001 0.00013 -0.00013 -0.00025 -0.00003 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00553 -0.00367 0.00248 -0.00009 -0.00057 0.00065 0.00067 0.00038 -0.00034 -0.00235 -0.00182 -0.00087 -0.00064 -0.00117 0.00067 -0.00134 -0.00007 -0.00040 -0.00084 -0.00008 -0.00018 -0.00035 -0.00002 -0.00045 0.00025 -0.00119 -0.00027 -0.00036 -0.00079 -0.00071 -0.00076 -0.00170 0.00215 -0.00112 0.00268 -0.00156 -0.00200 0.00175 0.00026 0.00002 0.00135 -0.00137 -0.00262 0.00267 -0.00005 -0.00040 -0.00016 0.00054 0.00081 -0.00175 0.00094 0.00041 0.00003 -0.00044 0.00028 -0.00074 0.00045 0.00046 -0.00041 -0.00005 -0.00103 0.00416 -0.00313 -0.00091 0.00007 0.00083 0.00019 0.00006 -0.00025 -0.00004 -0.00117 0.00121 0.00038 -0.00125 0.00087 -0.00157 -0.00080 -0.00094 0.00091 0.00097 0.00165 -0.00035 0.00051 -0.00028 0.00030 -0.00014 -0.00009 0.00025 -0.00069 -0.00077 0.00008 -0.00038 0.00046 0.00102 0.00057 0.00063 0.00019 -0.00098 -0.00054 -0.00060 -0.00015 0.00013 0.00008 0.00013 0.00008 -0.00020 0.00046 -0.00020 0.00046 -0.00007 -0.00002 -0.00007 -0.00002 -0.00008 -0.00005 -0.00004 0.00000 0.00000 -0.00050 -0.00059 -0.00110 0.00004 0.00047 0.00064 0.00107 0.00096 0.00052 0.00141 0.00034 -0.00010 0.00079 -0.00034 0.00017 0.00012 0.00062 0.00026 -0.00017 -0.00019 -0.00062 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00627 -0.00443 0.00361 -0.00059 0.00024 -0.00053 0.00100 0.00014 -0.00037 -0.00183 -0.00220 -0.00087 -0.00045 -0.00122 0.00064 -0.00191 -0.00014 -0.00081 -0.00060 0.00014 0.00007 -0.00002 -0.00009 -0.00042 0.00040 -0.00141 -0.00022 -0.00034 -0.00076 -0.00065 -0.00070 -0.00408 0.00188 -0.00075 0.00180 -0.00105 -0.00249 0.00194 0.00054 -0.00017 0.00192 -0.00175 -0.00117 0.00042 0.00075 -0.00041 -0.00015 0.00055 0.00032 -0.00194 0.00163 0.00015 0.00013 -0.00027 0.00047 -0.00068 0.00021 0.00052 -0.00028 -0.00025 -0.00315 0.00602 -0.00287 -0.00088 -0.00032 0.00120 0.00063 -0.00033 -0.00030 -0.00002 -0.00143 0.00145 0.00008 -0.00143 0.00135 -0.00201 -0.00180 -0.00191 0.00156 0.00166 0.00287 -0.00028 0.00049 -0.00028 0.00026 -0.00013 -0.00007 0.00019 -0.00065 -0.00063 0.00013 -0.00044 0.00032 0.00106 0.00072 0.00086 0.00053 -0.00102 -0.00068 -0.00083 -0.00048 0.00014 0.00009 0.00014 0.00008 -0.00020 0.00042 -0.00019 0.00042 -0.00007 -0.00002 -0.00007 -0.00003 -0.00009 -0.00005 -0.00004 -0.00001 -0.00047 -0.00109 -0.00118 -0.00180 0.00051 0.00107 0.00123 0.00178 0.00110 0.00053 0.00162 0.00036 -0.00020 0.00088 -0.00021 0.00041 0.00013 0.00075 0.00013 -0.00042 -0.00022 -0.00077 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00003 -0.00001 2.67679 2.75947 2.34550 2.65509 2.49056 2.78065 2.68679 2.68541 2.71184 2.77789 2.68158 2.68524 2.68699 2.68390 2.86635 2.65708 2.06752 2.66048 2.06647 2.07224 2.07209 2.65572 2.06898 2.65575 2.06698 2.68938 2.06870 2.07009 2.09338 2.08648 2.08635 2.11524 2.07055 2.08343 2.11849 2.08126 2.09032 2.10136 2.09150 2.13196 2.07469 2.07653 2.16406 1.97117 2.14796 2.06209 2.11011 2.11082 2.09681 2.06870 2.11767 2.09482 2.08163 2.10673 2.11493 2.08250 2.08576 2.11644 2.08235 2.08439 2.04355 1.99424 2.24540 2.09227 2.06999 2.12092 2.09666 2.06001 2.12651 2.09283 2.09669 2.09367 2.10671 2.08889 2.08758 1.93359 1.94709 1.94744 1.87146 1.87131 1.88952 0.00000 -3.14047 3.14121 0.00005 -0.00015 3.14150 0.00004 3.14040 3.14071 0.00022 -0.00371 3.13900 3.14033 0.00223 0.00149 -3.13661 -3.13999 -0.00204 -0.00121 3.13674 0.00020 -3.14144 -3.14138 0.00016 -0.00015 -3.14125 3.14144 0.00034 -0.00010 3.14153 3.14150 -0.00006 3.14145 -0.00015 -0.00010 3.14150 -0.00643 3.13415 3.11600 -0.02661 0.00672 -3.13402 -3.11570 0.02674 -1.55957 0.52399 2.64001 1.56233 -2.63730 -0.52128 0.00241 -3.13817 3.14041 -0.00016 -0.00298 3.13776 -3.14088 -0.00013 -0.00002 -3.14157 3.14154 -0.00001 -0.00002 3.14158 3.14157 -0.00001 0.00008 -3.14153 -3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002246 0.000362 0.008366 0.002509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.044843e-05 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 R31 1 1 2 3 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 14 14 15 15 16 16 17 18 18 18 7 13 13 6 7 7 9 10 6 13 14 15 11 12 18 11 19 12 20 21 22 16 23 17 24 17 25 26 27 28 29 1.4132 1.4626 1.2393 1.4053 1.3178 1.4717 1.4213 1.421 1.4352 1.471 1.4202 1.4214 1.4221 1.4209 1.5165 1.4071 1.0942 1.4083 1.0938 1.0965 1.0965 1.4054 1.0949 1.4056 1.0936 1.4239 1.0948 1.0956 1.1082 1.1045 1.1044 -DE/DX = 0.0022|-DE/DX = -0.0015|-DE/DX = 0.0022|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 6 7 7 9 6 6 13 3 3 5 1 1 3 11 11 12 4 4 11 4 4 12 8 8 9 8 8 10 1 1 2 5 5 16 6 6 17 14 14 17 15 15 16 8 8 8 27 27 28 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 7 9 10 10 13 14 14 5 15 15 3 4 4 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 2 5 5 16 23 23 17 24 24 17 25 25 16 26 26 27 28 29 28 29 29 121.4278 118.5259 119.4149 121.2773 119.3076 119.9089 120.2879 119.8032 122.1621 118.7608 119.0771 124.0584 112.9156 123.0259 118.1724 120.9092 120.9098 120.1204 118.6391 121.2401 120.0159 119.2612 120.7225 121.1494 119.3577 119.4929 121.2334 119.3258 119.4408 117.2673 113.9168 128.816 119.9289 118.6202 121.4509 120.0937 118.0487 121.8577 119.9115 120.2133 119.8752 120.7009 119.7669 119.5322 110.9018 111.663 111.6893 107.137 107.1235 108.0973 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0005|-DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 7 7 7 7 6 6 9 9 10 10 7 7 10 10 7 7 9 9 13 13 14 14 6 6 14 14 6 6 13 13 3 3 5 5 12 12 18 18 11 11 18 18 11 11 11 12 12 12 4 4 19 19 4 4 20 20 5 5 23 23 6 6 24 24 14 14 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 7 7 13 13 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 18 18 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 3 4 2 5 5 15 1 4 1 3 1 3 11 19 11 19 12 20 12 20 3 15 3 15 1 2 1 2 16 23 16 23 17 24 17 24 9 21 9 21 10 22 10 22 27 28 29 27 28 29 8 21 8 21 8 22 8 22 17 25 17 25 16 26 16 26 15 26 15 0.016 -179.9637 179.9943 -0.012 -0.0012 179.9989 -0.0087 179.969 179.9853 0.0053 -0.1874 179.8327 179.8667 0.0862 0.036 -179.7446 -179.8497 -0.0781 -0.0222 179.7494 0.0038 -179.9963 -179.9958 0.0041 0.0028 -180.0045 180.0024 -0.0049 -0.0016 179.9976 179.9988 -0.002 179.9967 -0.0053 -0.0032 179.9949 -0.3415 179.6359 178.6011 -1.4216 0.3557 -179.6274 -178.5868 1.4301 -89.4197 29.9916 151.1687 89.4938 -151.0949 -29.9178 0.1503 -179.827 179.925 -0.0523 -0.1785 179.8046 -179.9467 0.0364 -0.0018 -179.9998 179.999 0.0011 -0.0002 179.9983 180.0018 0.0004 0.0028 -179.9958 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.198576 0.000000 2.373673 4.041655 0.000000 2.360667 4.550654 2.467994 0.000000 2.442398 2.429466 2.456908 4.244279 0.000000 2.769525 3.642545 1.410006 3.745400 1.416286 0.000000 1.386824 3.482287 1.310639 1.467895 2.783886 2.352602 0.000000 4.956716 7.011273 5.141592 2.806864 7.045845 6.500250 4.274756 0.000000 3.671127 5.867864 2.929666 1.407402 5.175214 4.338661 2.489447 2.428677 0.000000 2.688033 4.615105 3.719412 1.407841 5.015831 4.840669 2.494201 2.427574 2.435373 0.000000 4.783965 6.965903 4.321795 2.424851 6.516899 5.729731 3.766567 1.405629 1.393340 2.802200 0.000000 4.079953 5.951042 4.890041 2.425340 6.390683 6.117162 3.769400 1.406459 2.803775 1.392169 2.429597 0.000000 1.436826 1.198864 2.859342 3.724866 1.456846 2.484345 2.463873 6.388951 4.936971 4.114829 6.142185 5.504129 0.000000 3.753559 2.997489 3.740034 5.655633 1.411361 2.444986 4.194227 8.456746 6.557500 6.392205 7.912582 7.775700 2.491809 0.000000 4.182986 4.866195 2.435867 4.903733 2.451390 1.413922 3.631286 7.535298 5.209784 6.117158 6.587409 7.323809 3.780883 2.822932 0.000000 4.862249 4.376756 4.213004 6.455774 2.421084 2.803034 4.998666 9.250951 7.141263 7.378676 8.531374 8.729809 3.757370 1.386343 2.434694 0.000000 5.028923 5.143487 3.698484 6.135252 2.799472 2.415558 4.767592 8.838760 6.557576 7.255874 7.943504 8.527009 4.256252 2.425694 1.386374 1.411261 0.000000 6.409188 8.407740 6.607785 4.298707 8.536269 7.979244 5.766594 1.491894 3.793995 3.792654 2.512868 2.513068 7.845470 9.946830 8.977356 10.739072 10.298248 0.000000 4.056733 6.183457 2.613387 2.169580 5.049001 3.972208 2.702267 3.422140 1.094329 3.426167 2.162759 3.898089 5.124510 6.353331 4.583784 6.733121 5.966588 4.674163 0.000000 2.307039 3.854902 4.015901 2.167875 4.749391 4.890847 2.705674 3.423280 3.425089 1.095126 3.897286 2.164110 3.605268 6.041401 6.262389 7.168527 7.257469 4.675611 4.326444 0.000000 5.762593 7.958513 4.979597 3.410383 7.309758 6.381039 4.638803 2.165645 2.151190 3.890954 1.088754 3.417551 7.074059 8.677305 7.067655 9.173139 8.449654 2.723103 2.484034 4.986036 0.000000 4.702670 6.327309 5.839919 3.411188 7.109066 6.991435 4.643080 2.166689 3.892695 2.150829 3.417674 1.088920 6.069064 8.454637 8.256335 9.499438 9.406699 2.723412 4.987007 2.486910 4.319443 0.000000 4.117412 2.738964 4.617801 6.261943 2.164518 3.430466 4.846027 9.017021 7.300044 6.805333 8.611904 8.196967 2.700495 1.093405 3.916278 2.164346 3.425234 10.492468 7.213343 6.290286 9.445794 8.765073 0.000000 4.791579 5.790872 2.647226 5.008136 3.433589 2.165546 3.953721 7.423151 5.011247 6.336675 6.326535 7.417693 4.648056 3.913793 1.090957 3.433043 2.168195 8.801951 4.202627 6.658435 6.649189 8.418836 5.007081 0.000000 5.846015 5.081642 5.301826 7.530219 3.412522 3.891917 6.068329 10.329893 8.230265 8.415971 9.620355 9.778489 4.641083 2.152146 3.412282 1.089010 2.165435 11.819308 7.811475 8.150416 10.258065 10.520709 2.501060 4.323845 0.000000 6.093132 6.220021 4.582683 7.048698 3.891394 3.409320 5.737129 9.680197 7.332316 8.231222 8.696183 9.463969 5.348215 3.406661 2.150038 2.164639 1.092039 11.113879 6.631789 8.292336 9.105946 10.378355 4.318445 2.503360 2.478739 0.000000 6.860177 8.828548 7.059520 4.792671 8.975389 8.420429 6.233356 2.144121 4.283938 4.282528 3.036360 3.036372 8.282852 10.377539 9.404236 11.165779 10.721205 1.101653 5.120646 5.121980 3.147960 3.147946 10.917324 9.217318 12.241922 11.527732 0.000000 7.063315 9.134237 6.964815 4.830642 9.051041 8.363271 6.273221 2.165464 4.062033 4.559338 2.690521 3.395336 8.485461 10.458492 9.246485 11.153741 10.600212 1.098802 4.769909 5.514025 2.492396 3.719902 11.075942 8.957647 12.240497 11.348611 1.768583 0.000000 6.734048 8.596367 7.232203 4.830248 8.984812 8.559801 6.273879 2.165342 4.560439 4.060137 3.394970 2.689845 8.160454 10.383025 9.640111 11.264197 10.924132 1.098917 5.512744 4.771189 3.719724 2.491619 10.844121 9.546123 12.330644 11.786052 1.768357 1.765715 0.000000 1.2149607 0.2088157 0.1783888 -9.96736 -9.94054 -9.92949 -9.92944 -9.92465 -9.92439 -9.92395 -9.92286 -9.91180 -9.91078 -9.90787 -9.90744 -9.89548 -1.04531 -0.97995 -0.87078 -0.80657 -0.79429 -0.73693 -0.71837 -0.69960 -0.68790 -0.65222 -0.61848 -0.60304 -0.57110 -0.55237 -0.53872 -0.52412 -0.49542 -0.47341 -0.44624 -0.43856 -0.42944 -0.42023 -0.41457 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161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|29 H 1S|2S 1.13237 0.85922 0.95408 0.88735 1.10441 1.11908 1.21578 0.27016 0.25774 0.46164 1.13245 0.85918 0.97648 0.83312 1.30067 1.08931 1.01962 0.41604 0.18383 0.34775 1.15963 0.83036 0.87543 0.74121 0.94264 1.12654 0.89522 -0.05590 0.23380 0.30082 1.17428 0.81384 0.75289 0.45562 0.88675 0.94068 0.81059 -0.07640 -0.26246 0.22933 1.17423 0.81389 0.75081 0.42842 0.92663 0.90156 0.82809 -0.04069 -0.11233 0.24562 1.17438 0.81386 0.76707 0.36997 0.86203 0.94365 0.77914 -0.03339 -0.03050 0.21184 1.17449 0.81381 0.79132 0.32447 0.95414 0.77908 0.78054 -0.01684 0.16456 0.19244 1.17442 0.81400 0.76398 0.35930 0.91617 0.92854 0.73668 -0.12430 -0.23972 0.20128 1.17437 0.81395 0.75468 0.55728 0.94110 0.94301 0.73514 0.08229 0.15489 0.21726 1.17437 0.81396 0.75407 0.55288 0.93789 0.94857 0.73536 0.02054 0.15649 0.22150 1.17435 0.81401 0.75088 0.54144 0.92857 0.93453 0.76993 0.08123 0.15018 0.24718 1.17435 0.81401 0.75067 0.54796 0.93234 0.93190 0.76896 0.10188 0.13047 0.24500 1.17451 0.81378 0.80190 0.18493 0.80549 0.92230 0.76653 0.15823 0.08266 0.15776 1.17437 0.81398 0.75595 0.55602 0.91714 0.96506 0.73742 0.06074 0.14310 0.21243 1.17436 0.81401 0.75530 0.53950 0.92826 0.94370 0.75751 0.02507 0.19549 0.22358 1.17437 0.81413 0.75502 0.52715 0.95147 0.91544 0.75907 0.15223 -0.04759 0.23777 1.17441 0.81409 0.76055 0.51613 0.93787 0.93867 0.73485 0.02814 0.05862 0.23352 1.17416 0.81430 0.72441 0.72526 0.88293 0.94006 0.92880 0.14480 0.25433 0.23272 0.51201 0.21714 0.51065 0.20917 0.51901 0.23976 0.51873 0.23908 0.51177 0.21876 0.51267 0.21869 0.51728 0.24088 0.51662 0.24359 0.50801 0.25072 0.51195 0.25821 0.51182 0.25749 -0.5074 -2.9917 -0.0736 3.0353 -70.5267 -106.2045 -107.2607 -6.8462 0.3527 0.0361 24.1372 -11.5405 -12.5967 -6.8462 0.3527 0.0361 22.3443 -44.8101 -1.2189 -9.3316 -20.3019 -2.0083 6.4554 7.0900 0.6025 -0.1452 -5559.4228 -1183.3440 -119.1751 -49.0176 10.2625 -92.5915 -0.5495 8.2593 0.2587 -1180.3852 -1207.1382 -221.2128 1.0654 -3.6896 14.0447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309938 0.000000 2.412394 4.150381 0.000000 2.404734 4.711472 2.452907 0.000000 2.459132 2.446397 2.486404 4.266259 0.000000 2.781109 3.696561 1.405328 3.726168 1.435239 0.000000 1.413179 3.603022 1.317816 1.471736 2.799245 2.341030 0.000000 5.060676 7.259073 5.155146 2.855946 7.120213 6.515735 4.327548 0.000000 3.721356 6.023371 2.891061 1.421257 5.181611 4.295890 2.498117 2.464244 0.000000 2.761120 4.835813 3.735094 1.420985 5.082324 4.859820 2.521259 2.465248 2.452823 0.000000 4.854925 7.158387 4.297595 2.450902 6.544107 5.701920 3.790634 1.422134 1.407075 2.823009 0.000000 4.169370 6.198896 4.902505 2.450431 6.466890 6.136235 3.806103 1.420905 2.821244 1.408293 2.439160 0.000000 1.462594 1.239278 2.918025 3.786169 1.470965 2.515754 2.508331 6.514931 4.995621 4.217173 6.225420 5.624143 0.000000 3.778008 2.965662 3.774221 5.686262 1.420197 2.476470 4.218112 8.540409 6.566839 6.472859 7.943175 7.866862 2.501462 0.000000 4.202370 4.900766 2.432630 4.885497 2.462374 1.421429 3.628980 7.535125 5.155944 6.135050 6.541673 7.334567 3.809685 2.842348 0.000000 4.904005 4.367338 4.250329 6.487214 2.446135 2.845300 5.031590 9.321776 7.141180 7.459306 8.547165 8.814015 3.789246 1.405357 2.459033 0.000000 5.068181 5.162330 3.721089 6.145915 2.823976 2.449434 4.789854 8.871575 6.529893 7.309253 7.924715 8.575487 4.294941 2.449135 1.405586 1.423902 0.000000 6.539551 8.689784 6.642321 4.372222 8.635916 8.015793 5.843788 1.516470 3.854142 3.855013 2.556907 2.555857 7.999753 10.056088 8.993375 10.831240 10.347298 0.000000 4.075799 6.284063 2.541400 2.169751 5.012093 3.890722 2.687815 3.461020 1.094157 3.437079 2.184938 3.915257 5.142668 6.314547 4.489665 6.683666 5.893388 4.740232 0.000000 2.384278 4.100412 4.051556 2.176051 4.841325 4.936046 2.736634 3.457790 3.441161 1.093847 3.916822 2.180314 3.725156 6.152712 6.309570 7.282982 7.344319 4.734850 4.334086 0.000000 5.834853 8.144788 4.949404 3.441662 7.327411 6.342762 4.664897 2.180319 2.168258 3.919508 1.096506 3.434556 7.153651 8.693845 7.003648 9.168690 8.407739 2.760521 2.514432 5.013309 0.000000 4.798901 6.596740 5.865666 3.441047 7.204308 7.027488 4.687262 2.178839 3.917707 2.168758 3.434508 1.096470 6.203882 8.569404 8.285049 9.608030 9.476818 2.758740 5.011691 2.506102 4.343185 0.000000 4.133946 2.665480 4.651498 6.297013 2.169204 3.458750 4.868137 9.115446 7.317712 6.894517 8.654710 8.302788 2.694270 1.094903 3.937033 2.186221 3.452498 10.619867 7.181283 6.411039 9.475821 8.897479 0.000000 4.803752 5.834185 2.625430 4.966252 3.443795 2.162933 3.938328 7.381348 4.926565 6.323756 6.242610 7.389794 4.675898 3.935719 1.093590 3.461085 2.189576 8.771972 4.083003 6.674873 6.544428 8.406916 5.030236 0.000000 5.891083 5.056530 5.344966 7.568338 3.440995 3.940063 6.106783 10.408793 8.235906 8.505437 9.641964 9.872750 4.672255 2.173063 3.446149 1.094825 2.186133 11.919822 7.766693 8.275313 10.257657 10.641383 2.527610 4.363789 0.000000 6.133748 6.240548 4.599665 7.051500 3.919574 3.441495 5.756802 9.693858 7.290100 8.275806 8.657450 9.498582 5.390533 3.437442 2.169144 2.183077 1.095622 11.139699 6.545294 8.373376 9.038922 10.435274 4.356114 2.526839 2.509296 0.000000 6.990378 9.110981 7.093794 4.866629 9.074437 8.456169 6.310575 2.174126 4.345682 4.346812 3.084957 3.084541 8.436998 10.486004 9.418487 11.256233 10.767887 1.108171 5.189290 5.184128 3.193584 3.192870 11.044577 9.185388 12.340597 11.550397 0.000000 7.182110 9.397933 6.980974 4.894795 9.129520 8.378158 6.338539 2.180840 4.111379 4.614734 2.724033 3.431454 8.623708 10.542953 9.236138 11.216866 10.618959 1.104458 4.828003 5.567695 2.518498 3.754476 11.179061 8.900586 12.310406 11.340650 1.780211 0.000000 6.859372 8.884216 7.267563 4.895004 9.089290 8.600366 6.345621 2.181139 4.614192 4.112323 3.433033 2.723454 8.315574 10.501090 9.663103 11.367403 10.983516 1.104422 5.572374 4.820917 3.756721 2.516726 10.981804 9.523063 12.443922 11.824099 1.780027 1.788124 0.000000 1.1721739 0.2054466 0.1750023 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7401 LenP2D= 24485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.96D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.075245305175 -782.161059351583 -0.085814046407 -782.222410280008 -0.061350928426 -781.866218379324 0.356191900685 -782.370689628006 -0.504471248682 -782.391463472592 -0.020773844586 -782.395711778342 -0.004248305750 -782.395991723418 -0.000279945076 -782.396022618848 -0.000030895430 -782.396036126534 -0.000013507686 -782.396101700333 -0.000065573799 -782.396100817980 0.000000882353 -782.396102067619 -0.000001249639 -782.396102047157 0.000000020462 -782.396102091910 -0.000000044754 -782.396102092892 -0.000000000982 -782.396102093020 -0.000000000129 -782.396102092997 0.000000000024 -782.396102093019 -0.000000000022 -782.396102093 19 7.793703105226e+02 -4.158111243037e+03 1.428686074911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99615575e-01 -1.17702920e+00 -2.89388301e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006810777 0.000299018 -0.000000706 0.030366363 0.069213266 -0.000081653 0.000830109 -0.013680062 0.000000185 0.011161510 -0.004096374 0.000015231 0.007135075 0.003112666 -0.000010851 -0.019073194 -0.004644927 0.000003385 -0.003995386 -0.005877377 0.000145102 -0.007133011 0.000793345 0.001766940 0.005778827 -0.010962578 -0.000521829 0.006066153 0.012497938 -0.000521710 0.000573477 -0.004014574 0.000009388 -0.001779748 0.002478299 0.000043470 -0.017131600 -0.043121661 0.000055363 -0.001910909 0.014951538 -0.000005167 -0.010048943 -0.004354078 0.000015863 0.011629276 -0.003381367 -0.000011808 0.011882457 -0.007027648 -0.000010869 -0.013451740 -0.000690307 0.000092341 0.002182048 0.001363948 0.000102947 -0.000048493 -0.001640265 0.000102899 -0.002938964 -0.003922434 0.000313262 -0.003187608 0.003429011 0.000334701 -0.000163885 0.001349481 0.000000241 -0.002073273 -0.000676633 0.000002968 0.003818463 0.000959077 -0.000006124 0.001251366 -0.002087205 -0.000000246 -0.002282053 -0.000135936 -0.003731889 -0.000112244 -0.003863791 0.000968906 -0.000533294 0.003729628 0.000929659 0.069213266 0.010809036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.404842125117 -782.405235270520 -0.000393145403 -782.405020636390 0.000214634130 -782.405257161724 -0.000236525335 -782.405271327541 -0.000014165817 -782.405395759557 -0.000124432016 -782.405395515319 0.000000244238 -782.405396016458 -0.000000501140 -782.405396084590 -0.000000068132 -782.405396116060 -0.000000031470 -782.405396118885 -0.000000002825 -782.405396118945 -0.000000000060 -782.405396118954 -0.000000000009 -782.405396118975 -0.000000000021 -782.405396119 14 7.785747486254e+02 -4.133519692828e+03 1.416868340374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|29 H 1S|2S 1.13242 0.85921 0.95461 0.89790 1.09215 1.10760 1.21402 0.27720 0.26841 0.46466 1.13254 0.85912 0.97996 0.85392 1.27439 1.07729 1.02203 0.41415 0.21072 0.36235 1.15968 0.83031 0.87980 0.74891 0.94739 1.11250 0.89271 -0.03734 0.21902 0.30092 1.17431 0.81387 0.75186 0.47171 0.88130 0.93479 0.80603 -0.08523 -0.25289 0.23169 1.17428 0.81391 0.75033 0.44834 0.92135 0.89144 0.82054 -0.05617 -0.11272 0.24886 1.17439 0.81389 0.76634 0.37798 0.86074 0.93827 0.77781 -0.03623 -0.02980 0.21398 1.17454 0.81382 0.79082 0.34522 0.94589 0.76984 0.77865 -0.02127 0.14629 0.19516 1.17446 0.81403 0.76253 0.38973 0.90576 0.91928 0.73137 -0.11998 -0.22587 0.20447 1.17440 0.81397 0.75498 0.56653 0.93609 0.93664 0.73260 0.07589 0.15264 0.22069 1.17439 0.81399 0.75415 0.56085 0.92804 0.94552 0.73351 0.03032 0.15604 0.22553 1.17439 0.81404 0.75060 0.55453 0.91992 0.92911 0.76477 0.07209 0.14648 0.25100 1.17439 0.81404 0.75058 0.55946 0.92421 0.92549 0.76415 0.10069 0.11923 0.24926 1.17461 0.81382 0.79959 0.23427 0.78528 0.91199 0.75054 0.15940 0.07204 0.16688 1.17440 0.81400 0.75616 0.56855 0.91072 0.96082 0.73254 0.06376 0.13631 0.21462 1.17438 0.81402 0.75508 0.55268 0.92227 0.93857 0.75326 0.02373 0.18941 0.22847 1.17441 0.81415 0.75515 0.53871 0.94565 0.90737 0.75334 0.14933 -0.04403 0.24174 1.17444 0.81412 0.76032 0.52804 0.92844 0.93428 0.73120 0.02878 0.06365 0.23710 1.17419 0.81432 0.72343 0.73261 0.87059 0.93679 0.92588 0.14547 0.25103 0.23214 0.51132 0.21619 0.51115 0.21285 0.51560 0.24962 0.51548 0.24893 0.51020 0.21917 0.51175 0.22394 0.51442 0.24676 0.51464 0.24813 0.50538 0.25393 0.50942 0.26212 0.50933 0.26136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.268192 -0.186464 -0.053905 0.272537 0.099859 0.142623 0.061045 0.444217 -0.364428 -0.322349 -0.376919 -0.381504 0.131574 -0.331877 -0.351879 -0.235826 -0.200360 -0.806451 0.272485 0.275997 0.234781 0.235590 0.270625 0.264307 0.238816 0.237231 0.240691 0.228461 0.229314 0.00000 -3.23844157e-01 -1.28921147e+00 -2.73750471e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8231 -3.2768 -0.0696 3.3794 -70.5031 -106.8080 -107.9195 -7.7737 0.3657 0.0473 24.5737 -11.7312 -12.8426 -7.7737 0.3657 0.0473 13.1424 -52.9658 -1.4212 -13.7199 -25.2254 -2.5049 5.4057 5.5457 0.7190 -0.2076 -5609.1732 -1233.3447 -120.6665 -72.8214 14.1592 -122.9495 -0.6900 9.7519 0.3510 -1212.3373 -1230.3326 -228.8136 1.7309 -3.9444 9.3014 0 -782.4053961 3.68E-9 8.326E-4 18.2699776,-8.7218242,-9.5481534,-5.7795248,0.2718568,0.035184 C01 [X(C15H11N1O2)] -0.3238442 -1.2892115 -0.027375 @ 0.002133003 0.003234127 -0.000016450 0.000616575 0.002153928 -0.000008014 0.000269154 0.000731544 -0.000009933 0.000491074 0.000439097 -0.000003754 0.001323019 0.000630615 -0.000007790 -0.000341733 -0.000423136 -0.000002751 -0.001016509 -0.002697725 0.000010853 0.000364086 0.000311058 0.000022366 -0.001103028 -0.000354647 0.000019462 -0.000462112 0.000014202 0.000020862 0.000633335 0.000293921 -0.000063340 0.000149650 -0.000438263 -0.000041845 -0.002126649 -0.004328141 0.000025046 -0.000472999 0.000046769 -0.000000601 0.000300091 0.000517187 0.000000556 -0.000337190 -0.000635740 0.000002249 0.000104689 0.000532230 -0.000000149 -0.000919691 -0.000116534 0.000040074 0.000140932 0.000136354 -0.000000309 -0.000124350 -0.000181418 0.000000542 -0.000052569 0.000050384 0.000032376 0.000018139 -0.000049194 0.000034147 -0.000070938 0.000007805 0.000002075 -0.000018749 -0.000084849 -0.000001412 -0.000114129 0.000161060 0.000000321 -0.000197688 0.000001103 -0.000000652 0.000276063 0.000012186 0.000162899 0.000253419 0.000113133 -0.000103574 0.000285106 -0.000077058 -0.000113255 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292612 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10711.inp" -scrdir="/scratch/" chk=000292612-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292612 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 16 16 14 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004326 0.000833 0.090626 0.017010 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.227288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.6711594666 202 476 202 62 62 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309938 0.000000 2.412394 4.150382 0.000000 2.404734 4.711472 2.452907 0.000000 2.459132 2.446397 2.486405 4.266260 0.000000 2.781108 3.696561 1.405328 3.726168 1.435239 0.000000 1.413178 3.603022 1.317816 1.471737 2.799245 2.341030 0.000000 5.060676 7.259073 5.155146 2.855946 7.120213 6.515735 4.327548 0.000000 3.721356 6.023371 2.891060 1.421257 5.181612 4.295890 2.498117 2.464244 0.000000 2.761120 4.835813 3.735094 1.420985 5.082325 4.859820 2.521259 2.465248 2.452823 0.000000 4.854925 7.158388 4.297594 2.450902 6.544108 5.701920 3.790634 1.422135 1.407075 2.823010 0.000000 4.169370 6.198896 4.902505 2.450432 6.466891 6.136235 3.806103 1.420905 2.821244 1.408293 2.439161 0.000000 1.462593 1.239279 2.918025 3.786169 1.470965 2.515754 2.508331 6.514930 4.995621 4.217173 6.225419 5.624143 0.000000 3.778008 2.965662 3.774222 5.686263 1.420196 2.476470 4.218112 8.540409 6.566840 6.472859 7.943175 7.866862 2.501463 0.000000 4.202370 4.900766 2.432630 4.885497 2.462374 1.421429 3.628980 7.535125 5.155945 6.135050 6.541673 7.334568 3.809685 2.842348 0.000000 4.904005 4.367339 4.250330 6.487215 2.446135 2.845300 5.031590 9.321776 7.141181 7.459307 8.547165 8.814016 3.789247 1.405358 2.459032 0.000000 5.068181 5.162331 3.721089 6.145916 2.823977 2.449435 4.789854 8.871576 6.529893 7.309254 7.924715 8.575488 4.294942 2.449136 1.405585 1.423902 0.000000 6.539552 8.689785 6.642321 4.372222 8.635917 8.015794 5.843789 1.516471 3.854142 3.855014 2.556908 2.555857 7.999753 10.056088 8.993376 10.831241 10.347299 0.000000 4.075799 6.284063 2.541399 2.169752 5.012094 3.890722 2.687815 3.461020 1.094157 3.437079 2.184937 3.915257 5.142668 6.314547 4.489666 6.683666 5.893388 4.740233 0.000000 2.384278 4.100412 4.051555 2.176051 4.841325 4.936045 2.736634 3.457790 3.441161 1.093847 3.916823 2.180314 3.725155 6.152712 6.309570 7.282982 7.344319 4.734851 4.334085 0.000000 5.834852 8.144788 4.949403 3.441662 7.327412 6.342762 4.664896 2.180319 2.168257 3.919508 1.096505 3.434555 7.153650 8.693845 7.003649 9.168691 8.407739 2.760521 2.514432 5.013308 0.000000 4.798901 6.596740 5.865666 3.441047 7.204308 7.027488 4.687263 2.178839 3.917707 2.168758 3.434509 1.096470 6.203881 8.569404 8.285050 9.608030 9.476819 2.758740 5.011691 2.506102 4.343185 0.000000 4.133946 2.665480 4.651499 6.297014 2.169203 3.458750 4.868137 9.115446 7.317712 6.894517 8.654710 8.302789 2.694271 1.094903 3.937032 2.186221 3.452498 10.619868 7.181283 6.411039 9.475821 8.897479 0.000000 4.803751 5.834184 2.625429 4.966252 3.443795 2.162933 3.938327 7.381348 4.926564 6.323755 6.242609 7.389794 4.675898 3.935719 1.093590 3.461085 2.189576 8.771971 4.083002 6.674872 6.544427 8.406915 5.030235 0.000000 5.891082 5.056530 5.344966 7.568338 3.440994 3.940063 6.106782 10.408793 8.235906 8.505437 9.641963 9.872750 4.672255 2.173062 3.446148 1.094824 2.186133 11.919822 7.766693 8.275312 10.257656 10.641383 2.527609 4.363789 0.000000 6.133748 6.240549 4.599665 7.051500 3.919574 3.441496 5.756802 9.693858 7.290101 8.275807 8.657450 9.498583 5.390534 3.437442 2.169144 2.183078 1.095622 11.139700 6.545295 8.373376 9.038922 10.435274 4.356114 2.526839 2.509297 0.000000 6.990378 9.110981 7.093794 4.866629 9.074438 8.456168 6.310575 2.174126 4.345681 4.346812 3.084957 3.084541 8.436998 10.486004 9.418487 11.256233 10.767887 1.108171 5.189290 5.184128 3.193583 3.192870 11.044577 9.185387 12.340596 11.550397 0.000000 7.182109 9.397933 6.980973 4.894794 9.129520 8.378158 6.338539 2.180840 4.111379 4.614734 2.724033 3.431454 8.623707 10.542953 9.236138 11.216866 10.618959 1.104458 4.828003 5.567695 2.518498 3.754477 11.179061 8.900585 12.310406 11.340650 1.780212 0.000000 6.859372 8.884217 7.267563 4.895004 9.089290 8.600366 6.345622 2.181139 4.614192 4.112323 3.433034 2.723454 8.315574 10.501090 9.663103 11.367403 10.983517 1.104421 5.572374 4.820917 3.756720 2.516727 10.981804 9.523062 12.443921 11.824099 1.780027 1.788123 0.000000 C15H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,9,10,8,4,5,6,7,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:29OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;;s4;s4;s8s9;s8s10;s1s2s5;s5;s6;s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1721738 0.2054466 0.1750023 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= 8515 NPrTT= 44367 LenC2= 7401 LenP2D= 24485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.96D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.092833570431 -782.160723357923 -0.067889787491 -782.203042776532 -0.042319418610 -781.848544127856 0.354498648677 -782.385863348801 -0.537319220946 -782.398100884759 -0.012237535957 -782.404768906436 -0.006668021678 -782.405203619372 -0.000434712936 -782.405248550968 -0.000044931596 -782.405269640206 -0.000021089238 -782.405394198979 -0.000124558773 -782.405391269633 0.000002929346 -782.405394700628 -0.000003430996 -782.405394693303 0.000000007325 -782.405394755017 -0.000000061714 -782.405394756889 -0.000000001872 -782.405394757110 -0.000000000221 -782.405394757125 -0.000000000015 -782.405394757151 -0.000000000025 -782.405394757 19 7.785747388198e+02 -4.133519575558e+03 1.416868282515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388143. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 9.96D+02 2.44D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 1.63D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 9.99D-01 1.89D-01. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 6.71D-04 2.24D-03. 71 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.92D-07 4.24D-05. 16 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 1.57D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 2.54D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.933 10.355 184.360 0.736 -0.032 70.657 616.634 30.788 444.725 1.374 0.004 107.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.900S Mon Apr 9 22:21:02 2018 -18.82904 -18.77186 -14.01551 -10.04446 -10.01919 -9.96967 -9.94417 -9.93332 -9.93210 -9.93053 -9.93027 -9.92863 -9.92573 -9.91620 -9.91611 -9.91342 -9.91298 -9.90142 -1.02588 -0.96436 -0.87298 -0.80111 -0.78827 -0.73267 -0.71405 -0.69626 -0.68470 -0.64905 -0.61627 -0.60098 -0.56875 -0.55113 -0.53805 -0.51990 -0.49513 -0.47113 -0.44321 -0.42970 -0.42759 -0.41946 -0.41513 -0.40233 -0.39183 -0.38265 -0.38154 -0.38019 -0.36242 -0.36171 -0.35444 -0.34822 -0.33565 -0.32734 -0.31944 -0.31812 -0.30441 -0.28845 -0.25183 -0.24562 -0.24492 -0.23671 -0.23612 -0.21220 -0.10470 -0.09386 -0.04744 -0.04168 -0.01493 0.01100 0.05255 0.08499 0.09184 0.09360 0.09887 0.11218 0.11906 0.12229 0.13232 0.13714 0.14670 0.14762 0.15221 0.15652 0.15981 0.17410 0.18080 0.18409 0.19800 0.20293 0.21705 0.22182 0.22687 0.24070 0.24237 0.24655 0.25597 0.26534 0.26944 0.27087 0.28412 0.28798 0.29813 0.31025 0.31182 0.32054 0.33228 0.33975 0.34402 0.34688 0.34915 0.35243 0.36274 0.36641 0.36797 0.37504 0.38222 0.38462 0.38920 0.39979 0.40560 0.40988 0.41469 0.41830 0.41959 0.42243 0.42538 0.42823 0.45797 0.46945 0.48723 0.49584 0.51103 0.53245 0.53540 0.54498 0.55836 0.58255 0.59959 0.60449 0.62080 0.62949 0.63167 0.65271 0.66155 0.67062 0.67621 0.68479 0.74394 0.74531 0.75093 0.79913 0.81727 0.83680 0.85270 0.87123 0.88167 0.90337 0.92125 0.92733 0.93758 0.95607 0.96420 0.97913 0.99817 1.01025 1.02853 1.03573 1.05537 1.07996 1.08191 1.11617 1.13948 1.14690 1.18108 1.19822 1.22282 1.26563 1.27937 1.29026 1.37797 1.44700 1.46504 1.49398 1.68109 1.73563 22.25070 22.34191 22.46849 22.48810 22.55039 22.55620 22.56742 22.57437 22.63568 22.65397 22.65867 22.67870 22.70914 22.75313 22.77811 31.55333 41.50829 41.54090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.268202 -0.186467 -0.053933 0.272526 0.099843 0.142662 0.061062 0.444195 -0.364420 -0.322344 -0.376909 -0.381485 0.131579 -0.331889 -0.351881 -0.235825 -0.200363 -0.806453 0.272487 0.275998 0.234779 0.235587 0.270626 0.264307 0.238816 0.237232 0.240693 0.228462 0.229316 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 N C C C C C C C C C C C C C C C -0.268202 -0.186467 -0.053933 0.272526 0.099843 0.142662 0.061062 0.444195 -0.091933 -0.046346 -0.142130 -0.145898 0.131579 -0.061263 -0.087574 0.002991 0.036869 -0.107982 0.00000 3.35381642e-01 -1.28624733e+00 2.77075156e-02 3.44932673e+02 1.03548319e+01 1.84359972e+02 7.36090910e-01 -3.23707130e-02 7.06569031e+01 -5.9455 -0.0007 -0.0007 -0.0006 4.3202 8.8815 42.9743 44.8552 50.9907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8737 44.8043 50.9852 90.1140 102.5475 141.7781 154.3808 238.7602 248.9074 268.4220 302.8466 328.9806 381.1190 406.5631 428.1575 467.7295 479.1374 495.7856 539.5080 543.2042 593.8556 625.9800 635.9398 665.3285 677.5091 705.7865 736.9902 777.4607 782.8757 786.0349 840.9835 845.9009 854.4026 859.4712 896.7058 902.5564 978.6191 985.5964 986.5092 995.9319 1001.0373 1003.4093 1022.0523 1028.8701 1047.1680 1100.0208 1123.8980 1167.6674 1185.5346 1196.1691 1224.5531 1229.2732 1254.8346 1308.0955 1315.5354 1373.4490 1386.1875 1398.7531 1413.1803 1450.1834 1458.5785 1469.5580 1473.5725 1502.5166 1550.0244 1562.9705 1578.8783 1613.7956 1622.3804 1702.8728 2972.7230 3053.7904 3084.6524 3128.2402 3132.2127 3138.4553 3151.7535 3167.1863 3167.4193 3172.5816 3177.4376 1.3011 2.4921 3.8633 4.9965 4.9276 7.6679 6.1802 6.7378 4.9695 4.5663 5.3127 4.9096 3.5063 2.8778 3.5310 9.7350 3.0430 7.7968 3.3086 7.7923 8.3465 6.0377 7.0147 4.7251 4.9720 7.3150 3.0077 3.8063 5.1329 1.4208 7.3146 1.5251 9.1663 1.2483 1.4873 9.4534 1.3768 1.3439 1.5601 1.3764 4.4069 1.3403 2.6509 2.2116 1.5899 2.1651 1.3021 1.1466 1.3713 1.7264 3.2669 2.9016 2.0041 1.3054 2.4043 4.9315 9.9841 1.2212 3.6043 2.5728 2.6966 1.1108 1.0580 2.9889 7.9983 6.8445 6.7979 6.6223 6.4631 12.8801 1.0394 1.0939 1.0999 1.0897 1.0899 1.0865 1.0904 1.0944 1.0960 1.0955 1.0994 0.0014 0.0029 0.0059 0.0239 0.0305 0.0908 0.0868 0.2263 0.1814 0.1938 0.2871 0.3131 0.3001 0.2803 0.3814 1.2548 0.4116 1.1292 0.5674 1.3547 1.7343 1.3939 1.6714 1.2324 1.3447 2.1469 0.9625 1.3555 1.8535 0.5172 3.0480 0.6430 3.9425 0.5433 0.7046 4.5372 0.7768 0.7692 0.8945 0.8043 2.6019 0.7951 1.6315 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