Gaussian 09 GINC-KIMIK2022 CBGUSER 000232608 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21094.inp" -scrdir="/scratch/" chk=000232608.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 000232608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 10 19 4 4 12 6 7 11 8 13 9 14 10 15 10 16 12 17 18 1.3664 0.9919 1.2199 1.2233 1.4651 1.4108 1.4134 1.4574 1.3922 1.0928 1.388 1.0929 1.4051 1.086 1.4081 1.0894 1.3464 1.1051 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 5 5 12 4 4 11 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 3 12 12 7 11 11 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 12 17 17 11 18 18 112.595 124.7479 116.8408 118.4113 119.1274 118.7625 122.11 121.0039 119.7928 119.2034 120.968 119.6972 119.3348 118.3445 120.6004 121.0551 118.4487 121.9657 119.5855 122.7065 115.186 122.1075 125.0428 115.8825 119.0747 121.226 113.6285 125.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 5 5 17 17 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 12 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 8 9 11 18 11 18 8 13 8 13 9 14 9 14 12 17 12 17 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 4 18 4 18 0.0016 -179.9982 -179.9983 0.0025 0.0018 -179.9974 0.0 179.997 179.9979 -0.0051 -0.0014 179.9983 -179.9992 0.0005 179.9529 -0.0461 -0.0493 179.9517 0.0015 -179.9974 -179.9956 0.0056 0.0013 -179.9976 -179.9984 0.0027 179.9987 -0.0016 -0.0025 179.9973 180.0 0.0002 -0.0011 179.9991 -179.998 0.0011 0.0009 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3408 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.23D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.01329 0.01749 0.01950 0.01963 0.02015 0.02044 0.02051 0.02055 0.02091 0.02099 0.02126 0.02136 0.02150 0.02795 0.09876 0.11485 0.14084 0.16000 0.16000 0.16005 0.16055 0.16471 0.19588 0.21300 0.22024 0.22525 0.23112 0.24533 0.25030 0.25145 0.25770 0.29325 0.33177 0.34328 0.34496 0.34586 0.34773 0.35037 0.36658 0.40465 0.41154 0.42357 0.44206 0.45805 0.45907 0.49124 0.50161 0.53424 0.58249 0.93326 RFO step: Lambda=-2.01332202D-06. 1 2 0.00057745 0.00000053 0.00000059 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63885 1.87092 2.45570 2.45172 2.74927 2.69393 2.70237 2.75569 2.65608 2.07131 2.64632 2.06918 2.67890 2.07298 2.68187 2.06648 2.58178 2.07710 2.06056 1.94805 2.16289 2.02816 2.09214 2.05971 2.06761 2.15587 2.11967 2.07988 2.08363 2.11452 2.09527 2.07340 2.08125 2.09791 2.10402 2.08807 2.12339 2.07172 2.14854 2.03150 2.10315 2.21618 2.04938 2.01763 2.10286 1.95725 2.22308 0.00107 -3.14049 3.14118 -0.00079 -0.00102 3.14019 -0.00006 -3.14150 -3.14129 0.00045 -0.00005 -3.14125 3.14117 -0.00004 -3.13997 0.00156 0.00201 -3.13965 0.00010 -3.14153 3.14155 -0.00009 0.00010 -3.14133 3.14131 -0.00012 3.14157 -0.00005 0.00003 3.14159 3.14151 -0.00005 -0.00024 3.14138 -3.14140 0.00064 0.00026 -3.14089 -0.00002 -0.00011 -0.00025 -0.00057 0.00009 0.00006 0.00012 0.00018 0.00015 0.00004 0.00009 0.00004 0.00012 0.00009 0.00021 0.00003 -0.00007 -0.00001 0.00004 0.00007 0.00036 -0.00003 -0.00033 -0.00002 -0.00009 0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00006 0.00000 -0.00006 0.00007 -0.00001 -0.00006 0.00006 0.00007 -0.00012 0.00002 -0.00014 0.00012 0.00001 0.00022 -0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00021 -0.00091 -0.00074 0.00160 0.00001 0.00012 0.00039 0.00021 0.00010 0.00013 0.00010 0.00020 0.00011 0.00020 0.00005 -0.00022 -0.00007 0.00008 -0.00010 0.00026 -0.00003 -0.00023 0.00001 -0.00017 0.00016 -0.00005 0.00007 -0.00002 0.00002 0.00006 -0.00008 0.00014 0.00000 -0.00014 0.00008 0.00001 -0.00010 0.00019 0.00001 -0.00020 0.00007 -0.00053 0.00046 0.00028 0.00024 -0.00052 -0.00004 0.00000 -0.00029 -0.00031 0.00042 0.00041 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00010 -0.00007 -0.00010 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00018 -0.00003 -0.00007 -0.00056 -0.00116 0.00000 0.00002 0.00014 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00006 0.00020 -0.00001 -0.00009 0.00009 0.00006 0.00066 0.00131 -0.00002 -0.00129 -0.00003 -0.00017 0.00021 0.00006 -0.00002 -0.00004 -0.00004 0.00004 -0.00001 0.00004 0.00012 -0.00017 0.00012 0.00002 -0.00014 0.00001 0.00014 -0.00015 -0.00019 -0.00057 0.00076 -0.00013 0.00142 -0.00129 0.00001 -0.00007 0.00009 0.00007 0.00014 0.00012 -0.00007 -0.00004 -0.00002 0.00001 0.00008 0.00004 0.00003 -0.00001 0.00001 0.00010 0.00007 0.00015 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00005 -0.00005 0.00004 0.00004 -0.00004 0.00005 -0.00003 0.00006 0.00008 -0.00003 0.00000 -0.00033 -0.00024 -0.00098 -0.00130 0.00044 0.00000 0.00014 0.00053 0.00023 0.00010 0.00009 0.00011 0.00018 0.00017 0.00040 0.00004 -0.00031 0.00003 0.00015 0.00056 0.00157 -0.00005 -0.00152 -0.00002 -0.00035 0.00037 0.00001 0.00005 -0.00006 -0.00002 0.00011 -0.00009 0.00018 0.00012 -0.00031 0.00020 0.00003 -0.00023 0.00020 0.00015 -0.00036 -0.00012 -0.00111 0.00123 0.00016 0.00165 -0.00181 -0.00002 -0.00008 -0.00020 -0.00024 0.00056 0.00053 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00003 0.00000 -0.00003 -0.00006 0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00006 -0.00004 0.00000 2.63852 1.87068 2.45472 2.45042 2.74971 2.69394 2.70251 2.75622 2.65631 2.07141 2.64641 2.06930 2.67908 2.07315 2.68227 2.06651 2.58147 2.07712 2.06071 1.94861 2.16446 2.02811 2.09062 2.05969 2.06727 2.15623 2.11969 2.07992 2.08358 2.11450 2.09538 2.07331 2.08143 2.09804 2.10372 2.08827 2.12343 2.07149 2.14874 2.03165 2.10280 2.21606 2.04827 2.01886 2.10302 1.95890 2.22127 0.00105 -3.14056 3.14098 -0.00102 -0.00046 3.14072 -0.00011 -3.14154 -3.14129 0.00046 0.00001 -3.14123 3.14117 -0.00006 -3.14002 0.00156 0.00200 -3.13960 0.00011 -3.14152 3.14154 -0.00009 0.00008 -3.14136 3.14132 -0.00012 3.14155 -0.00002 -0.00001 -3.14157 3.14154 -0.00008 -0.00020 3.14137 -3.14138 0.00069 0.00022 -3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000573 0.000110 0.002608 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961870e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 10 19 4 4 12 6 7 11 8 13 9 14 10 15 10 16 12 17 18 1.3964 0.99 1.2995 1.2974 1.4549 1.4256 1.43 1.4582 1.4055 1.0961 1.4004 1.095 1.4176 1.097 1.4192 1.0935 1.3662 1.0992 1.0904 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 10 2 2 3 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 5 5 12 4 4 11 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 3 12 12 7 11 11 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 12 17 17 11 18 18 111.6148 123.9244 116.2048 119.8708 118.0124 118.4654 123.5221 121.4483 119.1683 119.3834 121.1528 120.0504 118.7968 119.2469 120.2015 120.5516 119.6377 121.6616 118.7007 123.1021 116.3961 120.5018 126.9777 117.4206 115.6016 120.4851 112.142 127.3729 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 19 19 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 5 5 17 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 10 10 12 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 8 9 11 18 11 18 8 13 8 13 9 14 9 14 12 17 12 17 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 4 18 4 0.0616 -179.9367 179.9766 -0.0451 -0.0585 179.9198 -0.0032 -179.9949 -179.9827 0.0256 -0.0027 -179.9805 179.9757 -0.0021 -179.9068 0.0895 0.1149 -179.8888 0.006 -179.9967 179.9976 -0.005 0.0057 -179.985 179.9838 -0.007 179.999 -0.0028 0.0016 -180.0002 179.9954 -0.0029 -0.0136 179.9881 -179.9888 0.0364 0.0148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13226 0.85947 0.94814 0.88835 1.00910 1.16111 1.30174 0.22687 0.36542 0.51582 1.13260 0.85894 0.98115 0.91256 1.20064 1.10582 1.04362 0.32754 0.27728 0.35903 1.13259 0.85896 0.97967 0.91009 1.34202 0.95089 1.06070 0.42470 0.19068 0.36192 1.15950 0.83060 0.90534 0.53503 1.03028 0.96973 0.98616 0.17079 0.01411 0.29085 1.17430 0.81399 0.75516 0.39578 0.90644 0.92030 0.80656 -0.12092 -0.37560 0.21289 1.17439 0.81400 0.75645 0.54124 0.92917 0.94191 0.74475 0.08784 0.13391 0.23231 1.17437 0.81398 0.75411 0.55257 0.93812 0.93508 0.74832 0.10838 0.08757 0.22828 1.17428 0.81413 0.74386 0.53505 0.93557 0.91040 0.81324 0.13874 0.08408 0.26743 1.17432 0.81409 0.75098 0.53658 0.92650 0.93254 0.78460 0.05824 0.14762 0.23751 1.17445 0.81401 0.78324 0.28930 0.77672 0.96924 0.79458 -0.01738 -0.08059 0.18770 1.17442 0.81395 0.76413 0.51936 0.92949 0.96606 0.71127 0.02371 0.14753 0.21355 1.17435 0.81410 0.76017 0.49834 0.79121 0.96613 0.84751 0.01415 0.13202 0.24317 0.51601 0.24211 0.51766 0.25299 0.51669 0.24681 0.51145 0.22330 0.50437 0.22137 0.51014 0.22806 0.48037 0.15530 7.2416 1.3427 0.1898 7.3675 -84.1620 -63.3697 -71.4565 8.9017 0.5186 0.7008 -11.1659 9.6263 1.5396 8.9017 0.5186 0.7008 192.4385 1.0405 -2.2031 20.9226 46.4418 5.4237 -10.6536 -0.3174 -0.0950 2.9434 -3502.8951 -388.5968 -74.7168 171.5653 -10.4659 -17.7667 -8.3323 -22.5773 -14.5563 -649.3434 -556.5981 -91.4353 -3.8571 -7.4898 -6.4756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.920106 0.000000 8.477228 2.292119 0.000000 8.027672 1.299501 1.297395 0.000000 4.236719 4.866787 4.248568 3.839135 0.000000 3.736432 6.066207 5.018299 4.915004 1.425567 0.000000 3.682057 5.282644 5.236636 4.523091 1.430035 2.447889 0.000000 2.474236 7.320524 6.412087 6.230393 2.469524 1.405539 2.831223 0.000000 2.392939 6.675563 6.579576 5.918117 2.465362 2.824656 1.400374 2.462926 0.000000 1.396419 7.577419 7.080819 6.648785 2.841985 2.435601 2.437357 1.417614 1.419183 0.000000 5.694629 3.591541 2.794605 2.449463 1.458249 2.477982 2.544561 3.781587 3.819489 4.299268 0.000000 6.624538 2.339868 2.383267 1.454851 2.527803 3.775720 3.071440 4.988256 4.469169 5.262220 1.366220 0.000000 4.632464 6.169980 4.737388 4.921990 2.180999 1.096091 3.442518 2.165352 3.920746 3.428268 2.674620 4.040515 0.000000 4.545383 4.732419 5.155023 4.216230 2.193665 3.446628 1.094964 3.926118 2.153427 3.424103 2.796544 2.799690 4.356798 0.000000 2.747088 8.237506 7.122953 7.088458 3.461215 2.174883 3.928197 1.096975 3.458889 2.189503 4.652439 5.931402 2.495173 5.023085 0.000000 2.581673 7.228489 7.408793 6.620794 3.465385 3.917829 2.182769 3.442568 1.093533 2.168056 4.722736 5.168833 5.013897 2.501986 4.347777 0.000000 6.260533 3.878652 2.384612 2.592566 2.193376 2.658426 3.505002 4.062697 4.658567 4.877928 1.099152 2.091048 2.383247 3.879548 4.738641 5.639674 0.000000 6.614760 2.444641 3.296728 2.121646 2.920522 4.315985 2.933477 5.346236 4.294589 5.331747 2.205463 1.090402 4.794450 2.288539 6.374514 4.787877 3.117148 0.000000 0.990047 9.539372 8.886701 8.564021 4.725610 3.941463 4.418391 2.549354 3.244261 1.987140 6.157499 7.210387 4.667388 5.365459 2.399822 3.557900 6.578648 7.318362 0.000000 3.5185333 0.3493058 0.3177599 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3396 LenP2D= 12021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.66D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -588.333997184718 -588.442288250111 -0.108291065393 -588.591052193478 -0.148763943366 -588.133346758258 0.457705435220 -588.584322907967 -0.450976149709 -588.630590985651 -0.046268077684 -588.632388622659 -0.001797637008 -588.632487628237 -0.000099005578 -588.632496797150 -0.000009168913 -588.632496923519 -0.000000126369 -588.632534900695 -0.000037977176 -588.632534796838 0.000000103857 -588.632534947337 -0.000000150499 -588.632535025015 -0.000000077677 -588.632535071224 -0.000000046210 -588.632535072142 -0.000000000918 -588.632535072145 -0.000000000004 -588.632535072152 -0.000000000006 -588.632535072 18 5.867640044446e+02 -2.622312497344e+03 8.239082594973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84906761e+00 5.28274456e-01 7.46850993e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027452575 -0.001143519 0.000265348 -0.062471857 -0.080726471 -0.006583373 -0.024364299 0.093881514 0.006381057 0.077138499 -0.009896451 0.000318074 -0.011079907 0.002789473 0.000087339 -0.004026706 0.008006197 0.000519876 -0.003625138 -0.008685517 -0.000662581 -0.000130892 -0.000285771 -0.000023320 -0.002096191 -0.003260322 -0.000256272 -0.001946064 -0.000789338 -0.000105866 0.010150887 0.016380629 0.001288119 -0.002945421 -0.013658353 -0.001031793 -0.001953383 0.001639713 0.000097019 0.000493790 -0.001475511 -0.000085299 0.005005258 0.005250806 0.000436517 0.002108788 -0.001579961 -0.000084756 -0.002718602 -0.005524464 -0.000438790 -0.003949582 0.001287418 0.000038584 -0.001041753 -0.002210072 -0.000159884 0.093881514 0.022057925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.648616607217 -588.648851022307 -0.000234415091 -588.648851725862 -0.000000703555 -588.648851619661 0.000000106201 -588.648853799757 -0.000002180095 -588.648854368965 -0.000000569208 -588.648854373064 -0.000000004099 -588.648854373512 -0.000000000448 -588.648854373614 -0.000000000103 -588.648854373610 0.000000000004 -588.648854373612 -0.000000000002 -588.648854374 11 5.859975256550e+02 -2.601184259745e+03 8.138852768073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827032 -18.786359 -18.785468 -14.197692 -10.005300 -9.963083 -9.950850 -9.948706 -9.944050 -9.942156 -9.941827 -9.936204 -1.092499 -1.006234 -0.936889 -0.815359 -0.773214 -0.719240 -0.713813 -0.645296 -0.600253 -0.570819 -0.531065 -0.519344 -0.481269 -0.475395 -0.454426 -0.445789 -0.426979 -0.420291 -0.410382 -0.391814 -0.388643 -0.363380 -0.349527 -0.342495 -0.325217 -0.281899 -0.262283 -0.253908 -0.244459 -0.225122 -0.221445 -0.135615 -0.073681 -0.066777 -0.005692 0.005229 0.057073 0.076152 0.080534 0.081032 0.115940 0.123405 0.127500 0.141212 0.147943 0.172539 0.188863 0.202351 0.207017 0.234631 0.236173 0.258229 0.268872 0.283168 0.286786 0.295137 0.306537 0.312755 0.322188 0.335192 0.343326 0.354989 0.358539 0.372511 0.385930 0.392631 0.399035 0.413376 0.413687 0.427450 0.464790 0.469795 0.482806 0.505269 0.518883 0.533972 0.549384 0.572670 0.597676 0.622343 0.630594 0.663190 0.672858 0.683198 0.694880 0.706406 0.722720 0.726115 0.778805 0.808731 0.827873 0.873103 0.898984 0.903554 0.917471 0.937999 0.985107 1.015695 1.037119 1.076867 1.111878 1.144445 1.255038 1.276488 1.342243 1.376723 1.433339 1.547145 1.687314 1.730517 22.227187 22.441801 22.519693 22.538159 22.588683 22.675805 22.693233 22.742437 31.307395 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1.33725 0.89166 1.05865 0.44923 0.20460 0.38151 1.15967 0.83055 0.90046 0.60887 1.00271 0.94403 0.96460 0.15579 0.02199 0.31269 1.17433 0.81400 0.75455 0.41882 0.90221 0.91407 0.79982 -0.11973 -0.36800 0.21446 1.17442 0.81402 0.75680 0.55439 0.92188 0.93791 0.73964 0.08886 0.13046 0.23400 1.17440 0.81401 0.75421 0.56422 0.92961 0.93125 0.74412 0.10729 0.09466 0.23011 1.17432 0.81414 0.74397 0.54610 0.92701 0.90605 0.80568 0.12653 0.07609 0.26822 1.17435 0.81411 0.75161 0.54195 0.91983 0.92926 0.77970 0.04673 0.13930 0.24016 1.17450 0.81403 0.78089 0.31804 0.76555 0.96178 0.78803 -0.01431 -0.07081 0.19229 1.17443 0.81396 0.76445 0.53292 0.92516 0.96658 0.70636 0.01504 0.15082 0.21622 1.17437 0.81414 0.76230 0.48971 0.79013 0.96260 0.83937 -0.00338 0.13350 0.23835 0.51397 0.24424 0.51562 0.25018 0.51213 0.25659 0.50970 0.22862 0.50552 0.21789 0.50940 0.21931 0.48176 0.15353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C H H H H H H H -0.412842 -0.225166 -0.239207 0.098630 0.495451 -0.352378 -0.343876 -0.388123 -0.336982 0.290004 -0.265938 -0.201099 0.241782 0.234197 0.231275 0.261678 0.276591 0.271290 0.364712 0.00000 3.05352692e+00 4.66343446e-01 7.42643133e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7613 1.1853 0.1888 7.8536 -87.3264 -63.0977 -71.9307 9.7174 0.5589 0.7703 -13.2081 11.0206 2.1876 9.7174 0.5589 0.7703 206.1914 -1.7849 -2.2273 22.4079 45.8893 5.6091 -9.9066 -0.5994 -0.2278 3.0038 -3708.0486 -395.4376 -75.5324 199.0925 -9.6599 -5.1636 -8.2808 -22.8586 -14.7294 -664.4249 -580.4452 -93.0475 -2.7664 -7.1398 -3.7214 0 -588.6488544 3.243E-9 1.756E-4 -9.8199342,8.193527,1.6264072,7.2246777,0.4155149,0.5727306 C01 [X(C8H7N1O3)] 3.0535269 0.4663434 0.0742643 @ 0.000010287 0.000152914 0.000010646 0.000282672 0.000078148 -0.000023767 0.000414352 -0.000483945 -0.000065864 -0.000797329 0.000392811 0.000120233 0.000062459 -0.000015795 0.000005336 -0.000107288 0.000045188 0.000000263 0.000011205 -0.000049370 -0.000006321 -0.000084403 -0.000015894 -0.000003870 -0.000163722 -0.000073228 -0.000008978 0.000384700 -0.000004423 0.000007864 -0.000318048 -0.000070084 -0.000008244 -0.000107164 0.000106066 -0.000024743 -0.000015993 0.000037811 0.000002431 -0.000006209 -0.000047635 -0.000002930 0.000081040 0.000056486 0.000004716 0.000033725 -0.000011764 0.000000272 0.000123401 0.000031678 0.000002416 0.000223070 -0.000013850 0.000000578 -0.000026757 -0.000115114 -0.000010036 158.09049999999996 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000232608 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21510.inp" -scrdir="/scratch/" chk=000232608-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 000232608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000805 0.000176 0.005338 0.001439 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.070139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.6526123053 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.920106 0.000000 8.477227 2.292119 0.000000 8.027671 1.299501 1.297396 0.000000 4.236719 4.866787 4.248568 3.839134 0.000000 3.736432 6.066208 5.018299 4.915004 1.425568 0.000000 3.682056 5.282645 5.236636 4.523090 1.430034 2.447889 0.000000 2.474235 7.320524 6.412087 6.230394 2.469525 1.405539 2.831223 0.000000 2.392939 6.675563 6.579576 5.918116 2.465362 2.824656 1.400374 2.462926 0.000000 1.396419 7.577420 7.080819 6.648785 2.841985 2.435600 2.437357 1.417613 1.419183 0.000000 5.694629 3.591541 2.794605 2.449463 1.458249 2.477982 2.544561 3.781587 3.819489 4.299268 0.000000 6.624538 2.339868 2.383267 1.454850 2.527803 3.775720 3.071440 4.988257 4.469169 5.262220 1.366220 0.000000 4.632463 6.169979 4.737388 4.921990 2.180999 1.096090 3.442518 2.165352 3.920745 3.428267 2.674620 4.040515 0.000000 4.545383 4.732419 5.155023 4.216230 2.193665 3.446628 1.094965 3.926119 2.153427 3.424103 2.796545 2.799691 4.356798 0.000000 2.747087 8.237506 7.122952 7.088457 3.461215 2.174883 3.928197 1.096974 3.458889 2.189503 4.652439 5.931402 2.495173 5.023085 0.000000 2.581674 7.228490 7.408794 6.620794 3.465386 3.917830 2.182769 3.442568 1.093533 2.168057 4.722737 5.168834 5.013897 2.501986 4.347778 0.000000 6.260532 3.878652 2.384611 2.592565 2.193377 2.658427 3.505002 4.062697 4.658568 4.877928 1.099152 2.091048 2.383247 3.879549 4.738641 5.639675 0.000000 6.614759 2.444642 3.296728 2.121646 2.920522 4.315985 2.933477 5.346236 4.294589 5.331747 2.205463 1.090402 4.794450 2.288539 6.374513 4.787878 3.117148 0.000000 0.990048 9.539372 8.886701 8.564021 4.725611 3.941462 4.418392 2.549354 3.244262 1.987140 6.157499 7.210387 4.667388 5.365459 2.399822 3.557901 6.578648 7.318363 0.000000 C8H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:6,7,8,9,11,12,5,10,4,1,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s5;s4s11;s6;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 3.5185334 0.3493059 0.3177600 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= 3741 NPrTT= 19579 LenC2= 3396 LenP2D= 12021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.66D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -588.341066540865 -588.448186703318 -0.107120162453 -588.606020480613 -0.157833777295 -588.105765889769 0.500254590844 -588.604716171565 -0.498950281795 -588.631637600122 -0.026921428557 -588.645146394304 -0.013508794182 -588.648623318016 -0.003476923712 -588.648820194465 -0.000196876449 -588.648836758930 -0.000016564465 -588.648854161753 -0.000017402823 -588.648852660254 0.000001501498 -588.648854305029 -0.000001644775 -588.648854388500 -0.000000083470 -588.648854446364 -0.000000057864 -588.648854454205 -0.000000007841 -588.648854454314 -0.000000000109 -588.648854454333 -0.000000000018 -588.648854454341 -0.000000000008 -588.648854454 19 5.859975140770e+02 -2.601184237992e+03 8.138852571550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 1.35D+03 3.43D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 4.48D+02 5.57D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 1.31D+00 1.51D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 1.21D-03 4.30D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 3.18D-07 6.76D-05. 12 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 2.37D-11 6.71D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 2.78D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.354 9.678 107.945 -0.002 -0.004 40.251 588.557 45.375 280.840 -0.040 -0.052 57.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.300S 2017-12-20T01:42:56.000+01:00 -18.82703 -18.78636 -18.78547 -14.19769 -10.00530 -9.96309 -9.95085 -9.94871 -9.94405 -9.94216 -9.94183 -9.93620 -1.09250 -1.00623 -0.93689 -0.81536 -0.77321 -0.71924 -0.71381 -0.64530 -0.60025 -0.57082 -0.53106 -0.51934 -0.48127 -0.47539 -0.45443 -0.44579 -0.42698 -0.42029 -0.41038 -0.39181 -0.38864 -0.36338 -0.34953 -0.34250 -0.32522 -0.28190 -0.26228 -0.25391 -0.24446 -0.22512 -0.22144 -0.13562 -0.07368 -0.06678 -0.00570 0.00523 0.05707 0.07615 0.08053 0.08103 0.11594 0.12340 0.12750 0.14121 0.14794 0.17254 0.18886 0.20235 0.20701 0.23463 0.23615 0.25821 0.26886 0.28317 0.28679 0.29514 0.30654 0.31276 0.32219 0.33519 0.34332 0.35499 0.35855 0.37251 0.38592 0.39262 0.39904 0.41337 0.41369 0.42745 0.46478 0.46980 0.48280 0.50527 0.51888 0.53398 0.54938 0.57266 0.59767 0.62235 0.63059 0.66319 0.67286 0.68320 0.69487 0.70640 0.72270 0.72611 0.77880 0.80873 0.82787 0.87310 0.89898 0.90355 0.91746 0.93800 0.98511 1.01568 1.03712 1.07686 1.11188 1.14445 1.25503 1.27648 1.34224 1.37671 1.43333 1.54714 1.68731 1.73052 22.22719 22.44180 22.51969 22.53816 22.58868 22.67580 22.69323 22.74244 31.30739 41.45898 41.48380 41.55289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C H H H H H H H -0.412843 -0.225164 -0.239203 0.098628 0.495463 -0.352408 -0.343854 -0.388129 -0.336990 0.290024 -0.265952 -0.201115 0.241795 0.234181 0.231273 0.261678 0.276600 0.271302 0.364712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.048131 -0.225164 -0.239203 0.098628 0.495463 -0.110613 -0.109673 -0.156856 -0.075312 0.290024 0.010648 0.070187 0.00000 3.05637594e+00 4.53346717e-01 1.28615281e-03 2.46353560e+02 9.67845100e+00 1.07945394e+02 -1.57621193e-03 -3.91947810e-03 4.02506244e+01 -3.5107 -0.0004 0.0001 0.0004 3.2631 5.2486 48.5062 67.6625 93.8752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4465 67.6352 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