Gaussian 09 GINC-KIMIK2019 CBGUSER 000220324 EM64L-G09RevD.01 6-Dec-2017 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 156.09449999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18162.inp" -scrdir="/scratch/" chk=000220324.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 000220324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 12 20 12 5 7 10 6 13 8 12 9 14 9 15 16 11 17 18 19 1.2123 1.3818 0.9956 1.209 1.4036 1.4021 1.4995 1.4026 1.1006 1.4045 1.4771 1.3984 1.0916 1.3963 1.0948 1.0899 1.5008 1.0974 1.0974 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 4 10 10 10 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 20 7 10 10 6 13 13 8 12 12 9 14 14 9 15 15 8 16 16 4 11 11 17 18 19 18 19 19 3 6 6 112.0202 119.5533 117.5925 122.8542 119.9103 119.777 120.3128 120.279 118.4533 121.2677 120.4058 120.406 119.1882 119.6387 119.5894 120.7719 120.2131 119.954 119.833 120.6953 121.3747 117.93 112.122 112.1284 110.481 108.1291 106.8483 106.8491 119.118 111.3015 129.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 7 7 10 10 5 5 10 10 5 5 7 7 4 4 13 13 5 5 12 12 5 5 8 8 4 4 14 14 6 6 15 15 1 1 1 4 4 4 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 6 6 13 6 13 9 14 9 14 1 11 1 11 8 12 8 12 9 15 9 15 2 3 2 3 8 16 8 16 7 16 7 16 17 18 19 17 18 19 0.0031 179.9947 -0.0016 179.9975 179.9983 -0.0026 0.0011 -179.9979 -179.9988 0.0022 0.0249 -179.9819 -179.9752 0.018 0.001 179.9999 -179.9981 0.0008 0.0001 -179.9996 -179.9988 0.0015 179.9873 -0.0222 -0.0138 179.9767 0.0 -179.9998 179.999 -0.0008 -0.0006 179.9992 179.9991 -0.0011 -119.0517 119.0852 0.0142 60.9552 -60.9079 -179.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3646 LenP2D= 12977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.28D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.00773 0.00824 0.01069 0.01651 0.01748 0.01931 0.02039 0.02047 0.02057 0.02081 0.02087 0.02107 0.02125 0.05507 0.06819 0.07453 0.14027 0.14463 0.16000 0.16000 0.16001 0.16007 0.16091 0.16394 0.19221 0.22065 0.23529 0.23551 0.24899 0.25000 0.25062 0.25698 0.30222 0.30795 0.32395 0.33399 0.33627 0.33974 0.34112 0.34442 0.34658 0.34840 0.37008 0.41577 0.41864 0.44904 0.45189 0.45894 0.46790 0.48241 0.49526 0.74871 0.99909 RFO step: Lambda=-5.52615687D-07. 1 2 0.00046239 0.00000032 0.00000039 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38951 2.65629 1.87977 2.36781 2.67871 2.68542 2.85045 2.67046 2.06964 2.68467 2.81577 2.66882 2.06928 2.66463 2.06610 2.06894 2.88169 2.09016 2.09016 2.07882 1.89723 2.07925 2.06859 2.13535 2.10087 2.08252 2.09979 2.09619 2.06498 2.12202 2.10342 2.09708 2.08269 2.08941 2.08073 2.11304 2.09723 2.09407 2.09189 2.10154 2.10749 2.07416 1.93932 1.93930 1.90138 1.87590 1.90365 1.90367 2.12229 1.96162 2.19927 -0.00055 -3.14100 0.00003 3.14159 -3.14156 0.00000 -0.00002 3.14158 3.14158 -0.00001 -0.00047 -3.14128 3.14112 0.00031 -0.00004 3.14155 3.14159 -0.00001 0.00003 -3.14159 -3.14155 0.00002 3.14099 0.00060 -0.00061 -3.14100 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14158 0.00001 -2.09721 2.09815 0.00047 1.04361 -1.04423 3.14128 -0.00023 -0.00006 -0.00011 -0.00009 -0.00001 0.00004 0.00012 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00002 0.00007 -0.00010 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00031 -0.00025 -0.00006 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00037 0.00034 -0.00003 -0.00016 -0.00001 0.00000 0.00077 0.00007 0.00001 -0.00008 0.00030 0.00011 0.00002 0.00003 0.00006 0.00004 0.00014 0.00004 0.00004 0.00007 -0.00027 0.00003 -0.00036 0.00032 0.00000 0.00001 -0.00001 0.00004 -0.00018 0.00014 -0.00009 0.00017 -0.00008 -0.00007 0.00007 0.00000 0.00009 -0.00002 -0.00007 0.00001 0.00057 -0.00059 -0.00039 -0.00036 0.00034 0.00008 0.00017 0.00017 0.00060 -0.00055 -0.00006 0.00054 -0.00059 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00033 -0.00029 0.00033 -0.00029 0.00003 0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00058 -0.00061 0.00059 -0.00060 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00048 -0.00009 -0.00029 0.00015 0.00054 0.00033 -0.00011 -0.00033 -0.00015 -0.00010 -0.00003 0.00001 -0.00021 -0.00005 0.00004 0.00001 -0.00013 -0.00002 0.00000 -0.00004 0.00005 -0.00002 -0.00014 0.00000 0.00001 0.00016 -0.00003 -0.00004 0.00012 -0.00008 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00006 -0.00013 0.00007 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00009 -0.00017 0.00008 0.00042 0.00043 -0.00011 0.00000 -0.00038 -0.00039 0.00042 -0.00034 -0.00008 -0.00008 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00031 -0.00022 0.00030 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00055 -0.00027 0.00054 -0.00002 0.00026 -0.00048 0.00001 -0.00019 -0.00027 -0.00003 0.00001 0.00055 0.00002 0.00005 -0.00007 0.00017 0.00009 0.00002 -0.00001 0.00010 0.00002 0.00000 0.00004 0.00005 0.00022 -0.00029 -0.00001 -0.00023 0.00024 0.00000 0.00004 -0.00004 0.00006 -0.00015 0.00009 -0.00003 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00004 -0.00007 0.00011 0.00040 -0.00050 0.00003 0.00008 0.00023 0.00008 -0.00021 -0.00022 0.00102 -0.00088 -0.00013 0.00046 -0.00050 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00064 -0.00051 0.00063 -0.00052 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00050 -0.00052 0.00050 -0.00051 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00047 -0.00064 -0.00056 0.00069 0.00052 0.00059 2.38903 2.65630 1.87958 2.36755 2.67867 2.68544 2.85101 2.67047 2.06969 2.68460 2.81595 2.66892 2.06930 2.66462 2.06621 2.06896 2.88169 2.09021 2.09021 2.07905 1.89693 2.07923 2.06836 2.13559 2.10088 2.08256 2.09975 2.09625 2.06483 2.12211 2.10339 2.09712 2.08268 2.08936 2.08077 2.11305 2.09727 2.09410 2.09182 2.10165 2.10788 2.07365 1.93935 1.93938 1.90161 1.87599 1.90344 1.90345 2.12331 1.96074 2.19914 -0.00009 -3.14150 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00017 3.14139 -3.14143 -0.00021 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00000 3.14149 0.00009 -0.00011 -3.14151 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -2.09767 2.09750 -0.00010 1.04430 -1.04371 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000058 0.001615 0.000463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.582292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 12 20 12 5 7 10 6 13 8 12 9 14 9 15 16 11 17 18 19 1.2645 1.4056 0.9947 1.253 1.4175 1.4211 1.5084 1.4131 1.0952 1.4207 1.49 1.4123 1.095 1.4101 1.0933 1.0948 1.5249 1.1061 1.1061 1.1001 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 5 5 7 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 4 10 10 10 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 20 7 10 10 6 13 13 8 12 12 9 14 14 9 15 15 8 16 16 4 11 11 17 18 19 18 19 19 3 6 6 108.7031 119.132 118.5214 122.3466 120.3712 119.3194 120.3094 120.1029 118.3146 121.5825 120.517 120.1539 119.3291 119.7145 119.2171 121.0684 120.1625 119.9811 119.8564 120.4094 120.7502 118.8403 111.115 111.114 108.9408 107.4813 109.0713 109.0722 121.5984 112.3925 126.0091 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001 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 20 20 7 7 10 10 5 5 10 10 5 5 7 7 4 4 13 13 5 5 12 12 5 5 8 8 4 4 14 14 6 6 15 15 1 1 1 4 4 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 12 12 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 11 3 6 6 13 6 13 9 14 9 14 1 11 1 11 8 12 8 12 9 15 9 15 2 3 2 3 8 16 8 16 7 16 7 16 17 18 19 17 18 -0.0316 -179.966 0.0017 179.9999 180.0017 -0.0001 -0.0009 -180.0006 -180.0009 -0.0006 -0.0268 180.0177 -180.0268 0.0177 -0.0021 179.9974 179.9998 -0.0008 0.0016 -179.9997 -179.9978 0.0009 179.9656 0.0346 -0.035 -179.9659 0.0004 180.0002 180.0001 -0.0001 -0.0008 179.9995 -179.9995 0.0007 -120.161 120.2149 0.0267 59.7943 -59.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.368987 0.000000 5.089990 2.235417 0.000000 2.360976 4.789708 4.331972 0.000000 2.775784 3.655440 2.931260 1.403567 0.000000 4.177936 2.361006 2.432965 2.429142 1.402635 0.000000 3.635747 4.961361 5.114815 1.402127 2.424315 2.794558 0.000000 5.012696 2.709495 3.661424 2.810685 2.434469 1.404510 2.422852 0.000000 4.791008 4.105740 4.847127 2.430290 2.802221 2.421106 1.398421 1.396251 0.000000 1.212332 6.117454 5.256176 1.499498 2.483577 3.781791 2.548660 4.309330 3.824402 0.000000 2.369996 7.360477 6.706509 2.570849 3.839520 4.999658 2.966842 5.214467 4.365238 1.500842 0.000000 5.074273 1.381838 1.209007 3.768551 2.474572 1.477118 4.271397 2.511602 3.784236 4.955253 6.299273 0.000000 2.450255 4.036863 2.653837 2.171597 1.100648 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-0.31199 -0.02421 0.05769 0.02955 -0.05030 -0.03953 -0.01310 0.02702 0.01821 -0.01978 -0.00786 0.00226 -0.00171 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13246 0.85921 0.97486 0.84597 1.35986 1.09447 0.94698 0.43806 0.18942 0.33867 1.13229 0.85946 0.94732 0.88129 0.98979 1.21100 1.26806 0.21072 0.42832 0.52238 1.13245 0.85922 0.97304 0.83822 1.30421 1.08575 1.02020 0.43869 0.19829 0.36237 1.17434 0.81386 0.75602 0.44228 0.91672 0.92345 0.78233 -0.08025 -0.25845 0.23211 1.17438 0.81386 0.75347 0.60826 0.92110 0.98077 0.70939 0.11674 0.21747 0.18684 1.17430 0.81392 0.75562 0.42644 0.90664 0.92605 0.80317 -0.07691 -0.21484 0.23988 1.17438 0.81395 0.75623 0.56498 0.95126 0.93373 0.73313 0.12166 0.05316 0.23332 1.17440 0.81397 0.75778 0.56379 0.96361 0.92615 0.72092 0.13231 0.05899 0.20983 1.17437 0.81408 0.75439 0.51790 0.92031 0.95104 0.75669 -0.06153 0.16098 0.23945 1.17456 0.81381 0.79605 0.29458 0.94301 0.87978 0.67432 0.05650 0.06450 0.15957 1.17415 0.81424 0.72672 0.71469 0.89605 0.93789 0.92469 0.18766 0.23535 0.20204 1.17455 0.81382 0.80865 0.18927 0.87497 0.86904 0.74013 0.12883 0.11961 0.16470 0.50195 0.18811 0.51832 0.22960 0.50992 0.20452 0.51733 0.24317 0.50762 0.25053 0.50763 0.25055 0.50512 0.23110 0.46933 0.14426 -0.1693 4.8899 -0.0005 4.8928 -55.6038 -75.0514 -70.0423 -5.0083 0.0005 0.0027 11.2954 -8.1523 -3.1431 -5.0083 0.0005 0.0027 49.3882 34.2538 0.0265 3.1147 17.6674 -0.0005 2.5156 -7.3991 0.0152 0.0007 -1761.9039 -725.3935 -76.2215 -62.6054 -0.0038 13.3669 -0.0228 0.0359 -0.0417 -566.6481 -379.5997 -140.9283 0.0029 0.0101 -0.7645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.465015 0.000000 5.068006 2.321962 0.000000 2.409364 4.862479 4.322733 0.000000 2.829530 3.706462 2.906124 1.417510 0.000000 4.242435 2.406627 2.446531 2.455991 1.413144 0.000000 3.702695 5.040580 5.135185 1.421065 2.447458 2.823890 0.000000 5.089710 2.771006 3.710883 2.842384 2.455425 1.420666 2.446220 0.000000 4.869259 4.181068 4.891614 2.460120 2.828371 2.447954 1.412281 1.410062 0.000000 1.264474 6.201199 5.245990 1.508394 2.515249 3.822299 2.566792 4.350331 3.857404 0.000000 2.428186 7.473872 6.726432 2.611463 3.897960 5.067280 3.007342 5.280006 4.419542 1.524926 0.000000 5.136295 1.405647 1.252993 3.804100 2.492925 1.490044 4.313550 2.540831 3.824903 5.005248 6.376549 0.000000 2.489793 4.076761 2.602356 2.174681 1.095208 2.181420 3.438409 3.450009 3.923572 2.699582 4.216012 2.697589 0.000000 4.051937 6.105507 6.211998 2.186733 3.443300 3.918865 1.095014 3.433045 2.169930 2.797404 2.634851 5.408564 4.347476 0.000000 6.155785 2.397629 4.005203 3.935597 3.439558 2.174863 3.443598 1.093334 2.185142 5.443322 6.350502 2.752814 4.345171 4.343488 0.000000 5.837308 4.820730 5.850302 3.450756 3.923206 3.440786 2.176819 2.173482 1.094836 4.740897 5.048991 4.710845 5.018405 2.495761 2.519363 0.000000 3.158578 7.638615 7.087043 2.909704 4.240028 5.270126 2.975383 5.304352 4.319038 2.182659 1.106068 6.633790 4.687816 2.419249 6.330540 4.816239 0.000000 3.158852 7.639202 7.087550 2.909937 4.240342 5.270495 2.975623 5.304727 4.319352 2.182644 1.106064 6.634168 4.688093 2.419346 6.330932 4.816524 1.783748 0.000000 2.528940 8.335364 7.356116 3.519681 4.664588 5.940166 4.088342 6.290643 5.499555 2.150479 1.100066 7.155647 4.767060 3.726179 7.373590 6.148804 1.796848 1.796855 0.000000 7.090310 0.994730 2.384422 5.697853 4.444522 3.261336 5.987147 3.762318 5.172037 6.959770 8.298137 1.965213 4.624295 7.063058 3.359819 5.811219 8.499693 8.500372 9.108585 0.000000 1.8212464 0.5615964 0.4304097 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3644 LenP2D= 12921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.98D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.462069789517 -572.543579641643 -0.081509852126 -572.615797395974 -0.072217754331 -572.172247115617 0.443550280357 -572.683972334329 -0.511725218712 -572.714684368425 -0.030712034096 -572.722033767158 -0.007349398732 -572.722303750984 -0.000269983826 -572.722309143140 -0.000005392156 -572.722313899737 -0.000004756597 -572.722312161633 0.000001738104 -572.722312324961 -0.000000163328 -572.722312290076 0.000000034885 -572.722312359816 -0.000000069740 -572.722312365671 -0.000000005856 -572.722312365672 0.000000000000 -572.722312365695 -0.000000000023 -572.722312365685 0.000000000009 -572.722312366 18 5.707116365639e+02 -2.625447270681e+03 8.387426930629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65902517e-02 1.92383751e+00 -1.77666975e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001666043 -0.077246532 0.000003183 0.019083388 0.023893263 -0.000008863 -0.005086702 -0.071223533 0.000000367 -0.003534143 -0.006378126 -0.000008102 0.003938273 -0.010635240 -0.000000426 -0.000256650 -0.007829310 -0.000005726 -0.008085523 0.007940310 0.000000139 0.010418018 0.008846804 -0.000001376 0.000074686 0.010257011 0.000003826 0.000124496 0.062367927 0.000014879 -0.019050481 0.001376082 -0.000011867 0.003444836 0.046819069 0.000012135 -0.000440672 0.003493201 0.000000077 -0.002114626 0.000805153 -0.000001702 -0.000910587 -0.001378839 -0.000000296 0.000098528 0.003430767 0.000001055 0.001618927 0.004848775 -0.003639029 0.001620875 0.004852346 0.003641290 0.002649327 -0.002348233 -0.000000016 -0.005258012 -0.001890895 0.000000453 0.077246532 0.017925862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.732400565962 -572.732420746838 -0.000020180875 -572.732419266789 0.000001480049 -572.732421012893 -0.000001746105 -572.732421019401 -0.000000006507 -572.732421035255 -0.000000015854 -572.732421035837 -0.000000000582 -572.732421035862 -0.000000000025 -572.732421035873 -0.000000000011 -572.732421036 9 5.700317937529e+02 -2.608254979961e+03 8.305599690834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818417 -18.773154 -18.762286 -10.046658 -10.000797 -9.945896 -9.939808 -9.938631 -9.936916 -9.933803 -9.931859 -9.908338 -1.023473 -0.957397 -0.942940 -0.808754 -0.729766 -0.709410 -0.679186 -0.618160 -0.590077 -0.549659 -0.519668 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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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13256 0.85913 0.97820 0.87000 1.35688 1.06008 0.94242 0.45218 0.21124 0.35167 1.13236 0.85939 0.95233 0.89282 0.98862 1.18817 1.26905 0.21753 0.42043 0.52094 1.13255 0.85914 0.97716 0.85885 1.30563 1.04917 1.01647 0.45422 0.20901 0.37472 1.17438 0.81390 0.75454 0.46159 0.90848 0.91396 0.77927 -0.09028 -0.25360 0.23452 1.17440 0.81386 0.75503 0.61235 0.91296 0.98234 0.70333 0.10377 0.21448 0.18604 1.17434 0.81396 0.75486 0.44280 0.89876 0.91857 0.79881 -0.08815 -0.20606 0.24260 1.17442 0.81397 0.75620 0.57886 0.94591 0.92523 0.72790 0.12057 0.05126 0.23736 1.17443 0.81399 0.75815 0.57264 0.95867 0.91993 0.71711 0.13164 0.05747 0.21431 1.17440 0.81411 0.75440 0.52814 0.91179 0.94624 0.75367 -0.05646 0.15492 0.24187 1.17466 0.81384 0.79431 0.34552 0.92934 0.86086 0.65781 0.06224 0.05342 0.17494 1.17419 0.81427 0.72604 0.72080 0.88615 0.93346 0.91989 0.18269 0.23053 0.19864 1.17464 0.81385 0.80690 0.23864 0.85815 0.85716 0.72468 0.12727 0.10775 0.17615 0.50332 0.18186 0.51652 0.23501 0.51076 0.20764 0.51466 0.24801 0.50436 0.25743 0.50436 0.25745 0.50539 0.23016 0.47145 0.14100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.214347 -0.441650 -0.236919 0.303216 -0.458557 0.249516 -0.331699 -0.318348 -0.223076 0.133072 -0.786640 0.114805 0.314819 0.248471 0.281605 0.237331 0.238212 0.238186 0.264451 0.387551 0.00000 -2.96914702e-02 2.02409022e+00 2.72736307e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0755 5.1447 0.0007 5.1453 -55.6658 -75.4520 -70.5676 -5.7145 -0.0034 -0.0023 11.5627 -8.2235 -3.3391 -5.7145 -0.0034 -0.0023 49.0209 37.3947 0.0212 3.8177 16.6977 -0.0107 2.4467 -7.1701 0.0169 0.0051 -1805.4384 -749.5065 -77.3835 -78.8754 -0.1090 9.3900 -0.0542 0.0125 -0.0451 -577.9434 -388.9861 -145.7419 -0.0160 0.0038 -1.7665 0 -572.732421 7.483E-9 9.696E-5 8.5965679,-6.1139994,-2.4825685,-4.2486019,-0.0025409,-0.0017453 C01[X(C9H8O3)] -0.0296915 2.0240902 0.0002727 @ 0.000002155 0.000232147 0.000033292 -0.000068349 0.000148564 0.000039770 -0.000158900 0.000081188 0.000053614 0.000063086 0.000077339 0.000022990 -0.000008776 -0.000015644 0.000008786 0.000007798 0.000108983 0.000039463 -0.000012798 0.000009384 0.000003962 -0.000019152 -0.000027180 0.000006771 0.000030410 0.000003728 -0.000006400 -0.000089498 -0.000381202 -0.000096494 0.000127690 0.000055484 0.000031220 0.000309738 -0.000307150 -0.000141976 0.000004839 -0.000012458 0.000000002 -0.000009237 0.000000244 0.000001752 0.000041042 0.000022264 0.000000179 0.000009716 0.000008403 -0.000000637 -0.000013740 -0.000000350 -0.000020239 -0.000024634 0.000006302 0.000020585 -0.000068364 -0.000034044 0.000001301 -0.000123025 0.000024000 0.000002060 156.09449999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220324 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19708.inp" -scrdir="/scratch/" chk=000220324-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 000220324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000381 0.000097 0.001571 0.000536 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.906458e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.9307763687 136 320 136 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.465016 0.000000 5.068006 2.321962 0.000000 2.409364 4.862480 4.322734 0.000000 2.829530 3.706462 2.906124 1.417511 0.000000 4.242435 2.406627 2.446531 2.455992 1.413144 0.000000 3.702695 5.040580 5.135185 1.421064 2.447458 2.823890 0.000000 5.089710 2.771006 3.710883 2.842384 2.455425 1.420665 2.446219 0.000000 4.869259 4.181068 4.891614 2.460120 2.828372 2.447954 1.412281 1.410062 0.000000 1.264475 6.201199 5.245990 1.508394 2.515250 3.822299 2.566792 4.350330 3.857404 0.000000 2.428186 7.473872 6.726433 2.611463 3.897961 5.067281 3.007342 5.280006 4.419542 1.524926 0.000000 5.136295 1.405648 1.252993 3.804100 2.492925 1.490044 4.313549 2.540831 3.824904 5.005248 6.376549 0.000000 2.489793 4.076761 2.602356 2.174681 1.095208 2.181421 3.438409 3.450008 3.923572 2.699582 4.216012 2.697588 0.000000 4.051938 6.105508 6.211998 2.186733 3.443301 3.918865 1.095015 3.433045 2.169930 2.797404 2.634851 5.408564 4.347476 0.000000 6.155785 2.397629 4.005203 3.935597 3.439558 2.174863 3.443598 1.093335 2.185142 5.443322 6.350503 2.752814 4.345171 4.343488 0.000000 5.837308 4.820730 5.850302 3.450756 3.923206 3.440785 2.176818 2.173481 1.094835 4.740896 5.048991 4.710844 5.018404 2.495761 2.519362 0.000000 3.158578 7.638615 7.087043 2.909703 4.240028 5.270126 2.975382 5.304351 4.319037 2.182658 1.106067 6.633789 4.687815 2.419249 6.330540 4.816238 0.000000 3.158852 7.639202 7.087550 2.909937 4.240342 5.270495 2.975623 5.304726 4.319352 2.182644 1.106065 6.634168 4.688093 2.419346 6.330932 4.816524 1.783748 0.000000 2.528941 8.335365 7.356117 3.519681 4.664588 5.940167 4.088342 6.290642 5.499556 2.150479 1.100066 7.155647 4.767061 3.726179 7.373590 6.148804 1.796847 1.796855 0.000000 7.090310 0.994731 2.384421 5.697853 4.444521 3.261336 5.987146 3.762318 5.172037 6.959770 8.298138 1.965213 4.624295 7.063058 3.359819 5.811218 8.499693 8.500372 9.108585 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,12,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s10;s2s3s6;s5;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.8212463 0.5615964 0.4304097 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= 3916 NPrTT= 20376 LenC2= 3644 LenP2D= 12921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.98D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.469978488737 -572.542711996638 -0.072733507901 -572.594576598135 -0.051864601496 -572.182294026443 0.412282571691 -572.704508979561 -0.522214953118 -572.729418121385 -0.024909141824 -572.732172735138 -0.002754613753 -572.732360537822 -0.000187802684 -572.732381255209 -0.000020717387 -572.732383861373 -0.000002606164 -572.732422354618 -0.000038493245 -572.732422508367 -0.000000153749 -572.732422493732 0.000000014634 -572.732422550485 -0.000000056753 -572.732422554705 -0.000000004220 -572.732422554869 -0.000000000163 -572.732422554918 -0.000000000050 -572.732422554924 -0.000000000005 -572.732422555 18 5.700317797520e+02 -2.608254913648e+03 8.305599349725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 3.22D+02 1.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.29D+02 2.27D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 6.34D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 4.40D-04 2.26D-03. 47 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 5.26D-08 3.35D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 4.30D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 8.69D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.878 -0.191 121.060 -0.004 -0.009 47.038 260.317 -9.314 293.047 -0.007 -0.036 70.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619S Wed Dec 6 02:14:49 2017 -18.81842 -18.77315 -18.76229 -10.04666 -10.00080 -9.94590 -9.93981 -9.93863 -9.93692 -9.93380 -9.93186 -9.90834 -1.02347 -0.95740 -0.94294 -0.80875 -0.72977 -0.70941 -0.67919 -0.61816 -0.59008 -0.54966 -0.51967 -0.47292 -0.44934 -0.43417 -0.42255 -0.41072 -0.41032 -0.40473 -0.40381 -0.37012 -0.36118 -0.35112 -0.34800 -0.33968 -0.32256 -0.32084 -0.28438 -0.25640 -0.25132 -0.24201 -0.21077 -0.11071 -0.09655 -0.03698 0.00588 0.03229 0.07494 0.09301 0.09618 0.11485 0.12604 0.12805 0.13847 0.15320 0.16320 0.17526 0.17813 0.18637 0.20470 0.22993 0.23729 0.24906 0.24956 0.25312 0.26376 0.28355 0.28624 0.29987 0.31701 0.32659 0.33327 0.34961 0.35857 0.36114 0.37632 0.37778 0.38944 0.39048 0.40575 0.41839 0.43855 0.45352 0.46727 0.47411 0.48512 0.50389 0.51705 0.57560 0.59124 0.61069 0.62405 0.62653 0.64563 0.65471 0.69416 0.71851 0.75081 0.78103 0.78456 0.79939 0.82184 0.83272 0.84337 0.88603 0.92005 0.95984 0.96389 1.00846 1.02297 1.04306 1.04734 1.09240 1.10115 1.12346 1.15378 1.25156 1.31374 1.33631 1.45232 1.57114 1.64593 1.71326 22.25096 22.45813 22.48978 22.56644 22.57716 22.60758 22.65315 22.69843 22.75700 41.45126 41.52876 41.53630 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 O O O C C C C C C C C C H H H H H H H H -0.214349 -0.441649 -0.236919 0.303202 -0.458547 0.249505 -0.331686 -0.318363 -0.223073 0.133083 -0.786648 0.114806 0.314817 0.248469 0.281612 0.237331 0.238216 0.238189 0.264453 0.387551 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 C C C C C C C C C -0.214349 -0.054098 -0.236919 0.303202 -0.143730 0.249505 -0.083217 -0.036751 0.014258 0.133083 -0.045790 0.114806 0.00000 4.50342229e-02 2.02380911e+00 -2.72310571e-04 1.50878311e+02 -1.90820226e-01 1.21060434e+02 -3.97595728e-03 -8.89209299e-03 4.70375135e+01 -8.0347 -6.2685 0.0005 0.0009 0.0009 3.3296 47.5927 58.0028 132.8331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5776 57.9868 132.8310 139.3404 145.2366 174.3369 240.9677 310.0309 380.5514 411.7118 436.9796 463.5769 498.0159 575.0857 575.1230 594.5847 622.7497 689.3835 696.1625 730.0247 813.3578 824.4079 947.7941 953.0958 985.1401 989.7336 1008.0296 1029.7041 1031.1230 1077.7122 1100.6674 1143.7896 1188.1565 1255.4681 1292.2562 1322.4348 1368.8555 1393.8035 1433.3981 1445.9060 1460.7974 1468.0417 1583.0201 1591.8971 1622.0050 1650.3887 2985.0004 3069.2953 3127.7873 3141.1189 3159.8934 3161.3439 3182.1314 3532.2598 4.6912 7.7841 7.2209 1.2065 3.0906 3.8965 4.8161 4.8356 6.8442 3.0694 3.5141 5.9429 4.8762 3.8748 1.8035 4.7352 1.7431 5.7189 2.1606 3.8473 5.9772 1.6042 1.3817 2.1049 1.4402 6.1915 1.3694 1.8516 3.1867 1.8315 1.7205 1.8035 1.1110 2.8280 1.4656 2.5426 1.2460 9.7401 3.5863 1.1073 1.0499 2.3331 6.1421 6.9499 7.2063 8.9011 1.0378 1.0969 1.0989 1.0872 1.0933 1.0929 1.0969 1.0642 0.0063 0.0154 0.0751 0.0138 0.0384 0.0698 0.1648 0.2738 0.5840 0.3065 0.3954 0.7525 0.7125 0.7550 0.3515 0.9863 0.3983 1.6013 0.6169 1.2081 2.3298 0.6424 0.7313 1.1266 0.8235 3.5734 0.8199 1.1567 1.9962 1.2533 1.2281 1.3901 0.9241 2.6262 1.4420 2.6198 1.3756 11.1485 4.3414 1.3640 1.3201 2.9625 9.0687 10.3767 11.1703 14.2846 5.4483 6.0883 6.3339 6.3201 6.4316 6.4354 6.5443 7.8232 3.1463 1.0296 0.7482 0.6624 0.0214 0.1032 4.3539 4.3095 7.0907 1.2574 9.2146 3.4655 17.7083 22.1185 41.7102 51.0924 104.0859 1.5324 11.7272 65.4727 12.8672 25.3935 0.0299 0.6279 16.2279 0.0434 0.0715 0.0714 255.6150 1.4938 16.0598 217.7814 0.3042 216.7494 6.4619 35.0986 59.4311 0.4450 4.5530 22.4225 21.8984 2.9586 76.9633 38.7823 46.2198 259.5302 2.9979 11.8459 15.3584 4.3530 4.5480 11.4184 5.6156 48.1426 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.36 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