Gaussian 09 GINC-KIMIK2023 CBGUSER 000252775 EM64L-G09RevD.01 15-Feb-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 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30090.inp" -scrdir="/scratch/" chk=000252775.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 000252775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 8 17 9 17 5 6 10 7 11 8 9 8 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2074 1.1667 1.4024 1.2504 1.4815 1.4342 1.3769 1.4302 1.3815 1.4921 1.3897 1.5021 1.3793 1.4289 1.4187 1.0865 1.4134 1.0874 1.4133 1.091 1.3822 1.0912 1.0926 1.3907 1.0909 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 3 3 6 4 4 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 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 6 10 10 7 11 11 8 9 9 8 12 12 6 7 7 6 13 13 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 3 135.7769 108.0287 130.7287 121.2426 108.4159 131.0394 120.5447 109.3973 119.9493 130.6534 109.0464 121.2084 129.7452 126.702 128.1863 105.1117 124.9042 116.1683 118.9275 118.179 121.7604 120.0606 118.1281 121.5605 120.3114 118.0955 121.0909 120.8135 119.9326 118.8572 121.2102 121.769 118.5779 119.6531 121.2345 118.8759 119.8895 120.7887 119.1132 120.0982 162.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 5 5 12 12 5 5 8 8 3 3 6 6 4 4 18 18 5 5 19 19 7 7 20 20 9 9 21 21 11 11 23 23 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 6 13 2 7 11 7 11 8 9 8 9 14 18 14 18 8 12 8 12 15 19 15 19 1 7 1 7 3 13 3 13 1 6 1 6 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -0.0319 179.9728 179.9827 -0.0003 -179.9999 179.9993 -0.0002 0.003 -179.9965 -179.9966 0.0039 179.9973 -0.0019 -0.0031 179.9976 -0.0025 179.9988 179.9971 -0.0016 179.9999 -0.0026 0.0004 179.998 179.9967 -0.0044 -0.0038 179.995 -179.9972 -0.002 0.0034 179.9986 -179.9969 0.0042 0.0016 -179.9973 0.0016 -179.9972 -179.9967 0.0045 179.9952 0.0027 -0.0004 -179.9929 0.0006 -179.9999 179.9999 -0.0007 0.0006 179.9978 -179.997 0.0003 -0.0006 -179.9999 179.9982 -0.0012 0.0012 -179.9983 179.9935 -0.0059 -0.0005 179.9988 -179.9977 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6194 LenP2D= 21357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.68D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00978 0.01429 0.01603 0.01660 0.01674 0.01717 0.01780 0.01915 0.01960 0.02005 0.02014 0.02063 0.02073 0.02081 0.02129 0.02170 0.02187 0.02209 0.02213 0.03669 0.03799 0.04439 0.14476 0.15999 0.16000 0.16000 0.16002 0.16003 0.16018 0.21950 0.22036 0.22511 0.22835 0.23592 0.24549 0.24975 0.25001 0.25017 0.25051 0.28707 0.29330 0.31814 0.34016 0.34533 0.34685 0.34709 0.34737 0.34865 0.35141 0.35273 0.36365 0.38631 0.39884 0.40728 0.41057 0.42524 0.45102 0.45816 0.47064 0.47446 0.48253 0.48801 0.50175 0.74900 0.81623 1.18853 RFO step: Lambda=-6.19766866D-07. 1 2 0.00022510 0.00000010 0.00000058 0.00000058 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.39297 2.28878 2.62835 2.32287 2.81383 2.69852 2.65071 2.69686 2.65468 2.82928 2.66990 2.83872 2.65083 2.69641 2.69040 2.06824 2.68589 2.06990 2.68156 2.06883 2.66119 2.06701 2.06976 2.67618 2.07049 2.06934 2.55767 1.88693 2.29025 2.10601 1.89318 2.29361 2.09640 1.90587 2.11434 2.26297 1.90012 2.12470 2.25836 2.21887 2.22563 1.83868 2.14843 2.07254 2.06222 2.06192 2.12272 2.09855 2.06672 2.12002 2.09645 2.06234 2.10007 2.12077 2.09829 2.07247 2.11243 2.12359 2.08432 2.07527 2.11530 2.08459 2.08330 2.10091 2.09462 2.08765 2.96103 -0.00101 3.14063 -3.14099 0.00030 -3.14091 -3.14158 0.00040 -0.00033 3.14114 3.14151 -0.00021 -3.14108 0.00045 0.00020 -3.14146 -0.00015 -3.14155 3.14112 -0.00029 3.14136 -0.00016 0.00018 -3.14133 3.14152 0.00024 0.00006 -3.14121 -3.14149 0.00005 -0.00005 3.14149 -3.14133 -0.00005 0.00006 3.14133 0.00014 3.14158 -3.14122 0.00021 -3.14153 -0.00006 0.00011 3.14158 -0.00003 3.14151 -3.14156 -0.00002 0.00006 -3.14152 3.14158 0.00000 0.00011 3.14152 -3.14133 0.00009 -0.00012 3.14151 -3.14159 0.00005 -0.00021 3.14156 3.14137 -0.00005 -0.00001 0.00059 0.00011 -0.00003 0.00000 -0.00006 0.00011 -0.00005 0.00010 0.00015 0.00000 0.00011 0.00006 0.00003 0.00005 0.00003 0.00004 0.00003 0.00007 0.00001 0.00006 0.00001 0.00000 0.00007 0.00002 0.00002 -0.00010 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00006 0.00008 -0.00010 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00005 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00010 0.00007 0.00048 0.00041 0.00003 -0.00002 0.00005 -0.00006 0.00009 0.00018 0.00001 0.00022 0.00005 0.00007 0.00014 0.00004 0.00012 0.00004 0.00014 0.00001 0.00003 0.00002 0.00000 0.00004 0.00002 0.00003 -0.00141 0.00004 -0.00001 -0.00003 0.00006 -0.00001 -0.00005 -0.00002 0.00008 -0.00006 -0.00003 0.00004 0.00000 -0.00005 0.00010 -0.00004 0.00052 -0.00047 -0.00005 0.00001 0.00007 -0.00008 0.00006 0.00004 -0.00010 0.00003 0.00015 -0.00017 0.00004 -0.00024 0.00020 -0.00005 -0.00007 0.00012 -0.00003 -0.00007 0.00010 -0.00005 -0.00009 0.00013 -0.00070 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00046 -0.00013 -0.00036 -0.00005 -0.00018 0.00019 -0.00011 0.00014 0.00035 -0.00006 0.00019 0.00007 0.00001 0.00001 0.00005 -0.00001 0.00005 0.00003 0.00002 0.00011 0.00002 0.00001 0.00013 0.00002 0.00002 0.00043 0.00000 0.00003 -0.00003 0.00008 -0.00005 -0.00004 0.00008 0.00001 -0.00010 0.00004 0.00008 -0.00013 0.00009 0.00012 -0.00021 -0.00005 -0.00004 0.00009 0.00004 0.00003 -0.00007 0.00000 0.00007 -0.00008 -0.00003 0.00013 -0.00010 -0.00005 -0.00018 0.00023 -0.00007 0.00000 0.00007 0.00001 -0.00010 0.00009 -0.00003 -0.00008 0.00010 0.00062 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00054 0.00035 0.00005 -0.00001 -0.00020 0.00025 -0.00017 0.00022 0.00053 -0.00005 0.00042 0.00012 0.00008 0.00014 0.00009 0.00011 0.00009 0.00017 0.00003 0.00014 0.00004 0.00001 0.00017 0.00004 0.00005 -0.00098 0.00004 0.00003 -0.00006 0.00014 -0.00006 -0.00008 0.00006 0.00009 -0.00016 0.00001 0.00012 -0.00013 0.00004 0.00021 -0.00025 0.00048 -0.00051 0.00004 0.00006 0.00009 -0.00015 0.00006 0.00011 -0.00018 0.00000 0.00028 -0.00028 0.00000 -0.00042 0.00043 -0.00012 -0.00007 0.00019 -0.00002 -0.00016 0.00019 -0.00007 -0.00016 0.00024 -0.00009 0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 2.39294 2.28931 2.62870 2.32292 2.81382 2.69831 2.65096 2.69669 2.65490 2.82982 2.66985 2.83914 2.65096 2.69649 2.69055 2.06832 2.68600 2.06999 2.68173 2.06887 2.66133 2.06704 2.06977 2.67635 2.07054 2.06939 2.55669 1.88696 2.29027 2.10595 1.89332 2.29355 2.09632 1.90593 2.11444 2.26282 1.90014 2.12482 2.25823 2.21891 2.22584 1.83843 2.14890 2.07203 2.06225 2.06197 2.12281 2.09840 2.06679 2.12013 2.09627 2.06234 2.10035 2.12050 2.09828 2.07205 2.11285 2.12347 2.08425 2.07546 2.11527 2.08443 2.08349 2.10083 2.09446 2.08789 2.96094 -0.00098 3.14067 -3.14100 0.00030 -3.14088 -3.14159 0.00042 -0.00034 3.14113 3.14151 -0.00021 -3.14107 0.00046 0.00021 -3.14145 -0.00013 -3.14154 3.14110 -0.00031 3.14133 -0.00017 0.00020 -3.14131 3.14157 0.00025 0.00012 -3.14120 -3.14150 0.00004 -0.00006 3.14148 -3.14138 -0.00007 0.00001 3.14132 0.00015 3.14158 -3.14122 0.00021 -3.14152 -0.00006 0.00013 3.14158 -0.00004 3.14151 -3.14156 -0.00002 0.00006 -3.14151 3.14157 -0.00001 0.00012 3.14152 -3.14132 0.00009 -0.00013 3.14151 -3.14158 0.00006 -0.00022 3.14155 3.14135 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000588 0.000063 0.001158 0.000225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.408595e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 8 17 9 17 5 6 10 7 11 8 9 8 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2663 1.2112 1.3909 1.2292 1.489 1.428 1.4027 1.4271 1.4048 1.4972 1.4129 1.5022 1.4028 1.4269 1.4237 1.0945 1.4213 1.0953 1.419 1.0948 1.4082 1.0938 1.0953 1.4162 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0006|-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 = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 3 3 6 4 4 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 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 6 10 10 7 11 11 8 9 9 8 12 12 6 7 7 6 13 13 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 3 146.5439 108.113 131.2214 120.6657 108.471 131.4142 120.1149 109.1981 121.143 129.6589 108.8691 121.7366 129.3943 127.1322 127.519 105.3488 123.0958 118.7479 118.1564 118.1391 121.6229 120.238 118.4145 121.4679 120.1175 118.1633 120.3252 121.5114 120.2229 118.744 121.0331 121.6729 119.4229 118.9042 121.1976 119.4382 119.3643 120.3731 120.0131 119.6138 169.6544 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 9 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 5 5 12 12 5 5 8 8 3 3 6 6 4 4 18 18 5 5 19 19 7 7 20 20 9 9 21 21 11 11 23 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 6 13 2 7 11 7 11 8 9 8 9 14 18 14 18 8 12 8 12 15 19 15 19 1 7 1 7 3 13 3 13 1 6 1 6 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 -0.0579 179.945 -179.9656 0.0172 -179.9609 -179.999 0.0228 -0.0192 179.9738 179.995 -0.012 -179.9707 0.0257 0.0113 -179.9923 -0.0083 -179.9977 179.9727 -0.0167 179.9866 -0.009 0.0106 -179.985 179.9958 0.0139 0.0036 -179.9783 -179.9944 0.0028 -0.003 179.9942 -179.9848 -0.0031 0.0035 179.9852 0.0081 179.999 -179.9789 0.012 -179.9962 -0.0034 0.0065 179.9993 -0.0019 179.9954 -179.9984 -0.001 0.0034 -179.9956 179.999 0.0 0.006 179.9959 -179.9848 0.0052 -0.0071 179.9955 -179.9996 0.003 -0.0119 179.9981 179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109161 0.000000 3.123365 2.390278 0.000000 3.552869 5.574558 3.766064 0.000000 3.559107 6.216609 4.831675 1.481540 0.000000 2.416139 4.140604 2.475567 1.434227 2.359499 0.000000 2.440644 5.418898 4.568351 2.362046 1.430214 2.377257 0.000000 1.207426 3.941080 3.164314 2.388483 2.388307 1.492105 1.502114 0.000000 3.120301 3.620245 1.402391 2.445093 3.676653 1.389727 3.748543 2.619077 0.000000 4.804277 6.380603 4.241923 1.376932 2.598651 2.449794 3.712276 3.697417 2.842316 0.000000 4.816101 7.584100 6.191745 2.605988 1.381494 3.716301 2.441785 3.699708 4.982612 3.287017 0.000000 3.132429 6.241580 5.773220 3.675790 2.447899 3.734246 1.379280 2.609236 5.082061 4.976679 2.846999 0.000000 4.522798 4.791070 2.403314 2.796916 4.258084 2.427788 4.737411 3.872665 1.428901 2.447046 5.374271 6.114994 0.000000 5.177323 6.024566 3.677743 2.398668 3.835876 2.790868 4.707092 4.263929 2.433769 1.418703 4.681888 6.056403 1.382199 0.000000 5.188388 8.192020 7.132974 3.835678 2.397396 4.700403 2.774745 4.258280 6.055964 4.675505 1.413447 2.437875 6.632418 6.049541 0.000000 4.517937 7.621551 6.962574 4.245258 2.786012 4.710716 2.394933 3.847036 6.099409 5.358236 2.443412 1.413256 6.941765 6.621498 1.390654 0.000000 2.698486 1.166713 1.250420 4.524840 5.319191 3.105243 4.716582 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85919 0.97373 0.85115 1.28712 1.14738 0.97093 0.35415 0.22368 0.33898 1.13254 0.85907 0.99346 0.80876 1.12293 1.10687 1.15908 0.33481 0.17902 0.37231 1.15934 0.83082 0.85548 0.62777 1.05715 0.93795 1.05353 0.26089 -0.10646 0.35171 1.17433 0.81369 0.75733 0.42643 0.90819 0.94358 0.76481 -0.18600 -0.14947 0.21089 1.17432 0.81369 0.75528 0.43832 0.93016 0.92163 0.76829 -0.10206 -0.18428 0.21460 1.17422 0.81371 0.74437 0.46154 0.91853 0.91150 0.82148 -0.08190 0.03991 0.24700 1.17430 0.81370 0.75043 0.46220 0.91606 0.92358 0.79095 -0.06132 -0.25751 0.23329 1.17451 0.81359 0.79303 0.28174 0.93105 0.89222 0.69788 0.27852 0.16864 0.16268 1.17436 0.81389 0.76531 0.38092 0.89048 0.89713 0.79735 -0.04267 -0.03051 0.19243 1.17430 0.81402 0.74851 0.55453 0.92918 0.94263 0.77378 0.17559 0.10538 0.23632 1.17432 0.81400 0.75051 0.54779 0.92411 0.95088 0.76443 0.02431 0.21376 0.23434 1.17436 0.81396 0.75465 0.57109 0.92573 0.96711 0.73392 0.07801 0.20584 0.21238 1.17435 0.81402 0.75364 0.54976 0.95481 0.90326 0.77162 0.16442 0.07262 0.23476 1.17441 0.81408 0.75914 0.51127 0.92078 0.95218 0.73844 -0.05595 0.13907 0.23473 1.17441 0.81409 0.75929 0.51424 0.94224 0.92653 0.74130 0.13233 -0.01544 0.23455 1.17438 0.81412 0.75587 0.51569 0.93382 0.92874 0.75769 0.09317 0.01935 0.24042 1.17449 0.81418 0.79477 0.29365 0.78879 0.93023 0.80769 0.13141 0.11298 0.13467 0.51885 0.22471 0.51894 0.22802 0.51460 0.20282 0.51245 0.22442 0.51653 0.24651 0.51742 0.24629 0.51743 0.24211 -3.3438 4.3410 -0.1357 5.4812 -86.3512 -93.4566 -98.7573 9.2748 0.2958 0.0548 6.5038 -0.6015 -5.9022 9.2748 0.2958 0.0548 -61.2404 58.2709 9.3527 -28.5362 24.0972 -0.1679 13.0562 -9.3951 0.8921 1.0946 -3164.5464 -1595.1190 -106.7214 153.3605 -32.7790 170.4301 10.6523 -46.1023 10.3390 -824.0873 -627.0443 -309.6918 5.7023 -14.3875 -2.3366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269647 0.000000 3.089657 2.430441 0.000000 3.608345 5.729040 3.764658 0.000000 3.609011 6.390787 4.819982 1.489017 0.000000 2.476705 4.301956 2.465089 1.427993 2.361872 0.000000 2.485379 5.603796 4.540891 2.366504 1.427117 2.385116 0.000000 1.266307 4.125165 3.127873 2.384710 2.383247 1.497192 1.502186 0.000000 3.164273 3.713902 1.390861 2.474300 3.709531 1.412851 3.775358 2.633966 0.000000 4.879759 6.523446 4.264448 1.402698 2.633902 2.459663 3.743360 3.716717 2.874102 0.000000 4.881104 7.781788 6.207008 2.637806 1.404796 3.742209 2.453952 3.715452 5.041401 3.342622 0.000000 3.164668 6.433900 5.754446 3.706768 2.471933 3.763921 1.402759 2.626593 5.126915 5.035454 2.869910 0.000000 4.566198 4.853819 2.424764 2.824917 4.291482 2.436128 4.760911 3.881129 1.426879 2.472953 5.436509 6.160785 0.000000 5.244736 6.130997 3.715045 2.424486 3.870116 2.802582 4.736531 4.282091 2.458055 1.423701 4.740234 6.112042 1.408239 0.000000 5.249212 8.399591 7.143422 3.873316 2.427710 4.733970 2.797202 4.281634 6.118079 4.738409 1.421310 2.459953 6.697757 6.114256 0.000000 4.559755 7.821508 6.959298 4.289261 2.823447 4.748312 2.420819 3.869527 6.158517 5.431774 2.472028 1.419019 7.005488 6.692932 1.416175 0.000000 2.830777 1.211168 1.229211 4.637642 5.451565 3.227779 4.859254 3.358143 2.509627 5.345103 6.856006 5.878705 3.653262 4.919857 7.612704 7.203284 0.000000 5.790115 7.608502 5.358558 2.185247 2.963743 3.461650 4.289317 4.569059 3.968442 1.094463 3.196245 5.434425 3.458944 2.189556 4.611931 5.554261 6.435527 0.000000 5.791642 8.510308 6.718279 2.967184 2.186262 4.290173 3.457408 4.568795 5.440270 3.195987 1.095345 3.965156 5.557190 4.614274 2.186837 3.460478 7.503351 2.697386 0.000000 2.996045 6.180553 5.930995 4.535385 3.461731 4.294285 2.171878 2.916891 5.547651 5.915032 3.964575 1.094778 6.730361 6.870596 3.460352 2.199113 5.825488 6.414549 5.059866 0.000000 5.305573 4.922778 2.634733 3.918727 5.382749 3.423869 5.792351 4.792434 2.175665 3.466187 6.526447 7.183682 1.093813 2.183521 7.791443 8.076769 3.801729 4.364151 6.612558 7.690290 0.000000 6.333456 7.014904 4.584814 3.417852 4.794289 3.897791 5.770378 5.376114 3.443473 2.181422 5.491015 7.124618 2.161895 1.095272 6.901564 7.607232 5.811743 2.512933 5.177380 7.922988 2.501624 0.000000 6.338534 9.495158 8.201196 4.797230 3.420942 5.768249 3.892799 5.376007 7.130471 5.488523 2.179755 3.447114 7.610878 6.901246 1.095657 2.174337 8.700421 5.174232 2.509434 4.361529 8.702450 7.593621 0.000000 5.314516 8.579164 7.915158 5.382930 3.918349 5.787000 3.418269 4.792326 7.189375 6.521045 3.457498 2.183402 8.082033 7.787973 2.176537 1.095046 8.060753 6.605297 4.354788 2.539008 9.146990 8.698612 2.494561 0.000000 0.8152659 0.3726051 0.2557283 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6174 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -741.691408559698 -741.664018425837 0.027390133861 -741.821050855890 -0.157032430053 -741.742543928171 0.078506927719 -741.919807724196 -0.177263796025 -741.936400293773 -0.016592569577 -741.938207674730 -0.001807380957 -741.938411461144 -0.000203786414 -741.938470535742 -0.000059074598 -741.938474731506 -0.000004195764 -741.938478204696 -0.000003473190 -741.938478105878 0.000000098819 -741.938478400705 -0.000000294828 -741.938478464175 -0.000000063469 -741.938478481954 -0.000000017780 -741.938478482925 -0.000000000971 -741.938478483081 -0.000000000156 -741.938478483110 -0.000000000028 -741.938478483109 0.000000000000 -741.938478483 19 7.391357742820e+02 -3.831863796517e+03 1.299386197303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31554616e+00 1.70786332e+00 -5.33843283e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.037657599 -0.079743444 0.001885609 0.023443215 -0.075816873 0.001509784 -0.009329634 -0.009677991 -0.000115772 -0.003207591 -0.019741367 0.000169677 0.016345549 -0.008622267 0.000520230 -0.014244822 0.008582691 -0.000458181 0.009551225 0.012892110 0.000081830 -0.033844565 0.072574572 -0.001699405 0.020498385 0.003169730 0.000477563 0.001960255 0.013234415 -0.000102064 -0.008845120 0.006380134 -0.000305989 -0.007804861 -0.012066024 -0.000047897 0.009552825 -0.010688204 0.000351850 -0.007344934 0.016611653 -0.000389338 -0.007767230 0.014157223 -0.000367315 -0.003876474 -0.016183883 0.000104240 -0.015252953 0.078465988 -0.001344000 -0.003632534 0.004087103 -0.000137031 -0.001087452 0.005216679 -0.000092264 0.000880852 -0.002694109 0.000049616 0.001783073 -0.000852010 0.000060886 0.001525876 0.001704025 0.000015995 -0.003396871 0.000528166 -0.000096250 -0.003563814 -0.001518317 -0.000071774 0.079743444 0.020566674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.950928044069 -741.950964595754 -0.000036551686 -741.950956655840 0.000007939914 -741.950965584209 -0.000008928369 -741.950965723768 -0.000000139559 -741.950965814423 -0.000000090654 -741.950965823268 -0.000000008845 -741.950965823709 -0.000000000441 -741.950965823759 -0.000000000050 -741.950965823778 -0.000000000019 -741.950965824 10 7.383524701599e+02 -3.807207609332e+03 1.287538863475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13255 0.85910 0.97838 0.87375 1.28902 1.11057 0.95809 0.37158 0.24458 0.35024 1.13263 0.85901 0.99542 0.83275 1.13356 1.06112 1.15791 0.35756 0.20525 0.38866 1.15914 0.83109 0.83883 0.57430 1.06983 0.97598 1.05565 0.24623 -0.11614 0.35117 1.17436 0.81371 0.75598 0.45112 0.90530 0.93634 0.76196 -0.19122 -0.15015 0.21272 1.17434 0.81372 0.75364 0.45848 0.92133 0.91861 0.76736 -0.10620 -0.18757 0.21705 1.17426 0.81373 0.74522 0.47914 0.91299 0.90734 0.81502 -0.08830 -0.01083 0.24531 1.17432 0.81374 0.74952 0.47776 0.90954 0.92043 0.78928 -0.05827 -0.26068 0.23433 1.17459 0.81363 0.78954 0.33335 0.91908 0.87594 0.68525 0.31392 0.15553 0.17866 1.17436 0.81395 0.76376 0.37021 0.88640 0.89128 0.80364 -0.05221 -0.01964 0.18950 1.17434 0.81405 0.74879 0.56656 0.92402 0.93274 0.76702 0.16702 0.10721 0.23907 1.17436 0.81403 0.75044 0.55849 0.91396 0.94502 0.75962 0.02449 0.21002 0.23838 1.17439 0.81398 0.75516 0.57864 0.91704 0.96247 0.72875 0.07762 0.20112 0.21360 1.17437 0.81405 0.75341 0.56400 0.94949 0.89798 0.76902 0.16466 0.06912 0.23927 1.17444 0.81411 0.75939 0.52125 0.91378 0.94561 0.73499 -0.04811 0.13576 0.23793 1.17445 0.81411 0.75950 0.52589 0.93802 0.91672 0.73608 0.12792 -0.01317 0.23843 1.17442 0.81415 0.75605 0.52867 0.93037 0.91884 0.75224 0.08877 0.02223 0.24423 1.17447 0.81436 0.78660 0.30706 0.79837 0.91800 0.80147 0.12047 0.12848 0.13726 0.51491 0.23222 0.51529 0.23649 0.51208 0.20414 0.51122 0.22778 0.51465 0.24872 0.51497 0.25143 0.51466 0.24681 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 O O N C C C C C C C C C C C C C C H H H H H H H -0.167866 -0.123858 0.013919 0.329882 0.269232 0.006115 0.250035 -0.239494 0.178757 -0.440825 -0.388812 -0.422768 -0.395356 -0.189144 -0.217955 -0.229968 0.013467 0.252872 0.248225 0.283780 0.260999 0.236629 0.233601 0.238532 0.00000 -1.37377578e+00 2.00967661e+00 -5.88466265e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4918 5.1081 -0.1496 6.1893 -85.5320 -94.8879 -99.2894 11.5237 0.3100 0.1030 7.7045 -1.6515 -6.0530 11.5237 0.3100 0.1030 -67.9066 65.8869 9.3598 -34.8581 32.8367 -0.4974 13.0700 -8.8510 0.6833 1.3200 -3253.2567 -1632.6569 -107.9263 208.1669 -33.7536 203.0468 11.4616 -47.7723 10.9025 -869.3698 -647.8907 -317.3857 6.8935 -15.4400 2.3375 0 -741.9509658 8.773E-9 1.226E-4 5.7280859,-1.2278252,-4.5002607,8.5675959,0.2305108,0.0765739 C01 [X(C14H7N1O2)] -1.3737758 2.0096766 -0.0588466 @ 0.000005531 0.000017622 0.000010535 0.000205755 -0.000548743 0.000011615 0.000184800 -0.000026087 0.000005320 -0.000007499 -0.000155278 0.000000522 0.000132309 -0.000104550 0.000005916 -0.000006139 0.000269462 0.000006909 -0.000109787 0.000187511 0.000005916 0.000064715 -0.000245707 -0.000024892 -0.000169800 -0.000070905 -0.000002733 -0.000002981 0.000047066 -0.000002348 -0.000029387 0.000029731 -0.000001715 0.000073278 -0.000064812 0.000004951 0.000047995 0.000028483 -0.000002156 0.000010953 0.000069597 -0.000002166 -0.000038805 0.000028355 -0.000000631 -0.000063980 -0.000035422 -0.000000153 -0.000234646 0.000582746 -0.000013648 -0.000010831 0.000031732 -0.000001366 -0.000024242 0.000025887 -0.000001047 -0.000029967 -0.000018485 0.000001049 0.000022294 -0.000047759 -0.000000618 -0.000016012 0.000010316 -0.000002233 -0.000005961 0.000022250 0.000000563 0.000002411 -0.000033010 0.000002409 214.1552999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000252775 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30604.inp" -scrdir="/scratch/" chk=000252775-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 000252775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000582 0.000142 0.006174 0.002160 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.834189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.3653156554 184 436 184 57 57 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 24 24 24 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 0 214.1552999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269648 0.000000 3.089657 2.430441 0.000000 3.608345 5.729040 3.764658 0.000000 3.609010 6.390787 4.819982 1.489017 0.000000 2.476704 4.301956 2.465088 1.427994 2.361872 0.000000 2.485379 5.603796 4.540891 2.366504 1.427117 2.385117 0.000000 1.266306 4.125165 3.127872 2.384710 2.383248 1.497192 1.502187 0.000000 3.164273 3.713903 1.390861 2.474299 3.709530 1.412850 3.775358 2.633966 0.000000 4.879759 6.523446 4.264447 1.402698 2.633902 2.459663 3.743360 3.716717 2.874101 0.000000 4.881104 7.781789 6.207008 2.637806 1.404796 3.742210 2.453952 3.715452 5.041400 3.342623 0.000000 3.164668 6.433900 5.754446 3.706768 2.471934 3.763921 1.402759 2.626593 5.126915 5.035454 2.869910 0.000000 4.566197 4.853819 2.424764 2.824917 4.291482 2.436128 4.760912 3.881129 1.426879 2.472952 5.436509 6.160785 0.000000 5.244736 6.130997 3.715045 2.424486 3.870116 2.802582 4.736531 4.282091 2.458054 1.423700 4.740234 6.112042 1.408239 0.000000 5.249212 8.399592 7.143422 3.873316 2.427711 4.733971 2.797202 4.281635 6.118079 4.738409 1.421310 2.459954 6.697757 6.114256 0.000000 4.559754 7.821508 6.959297 4.289260 2.823448 4.748312 2.420818 3.869527 6.158517 5.431774 2.472027 1.419019 7.005488 6.692931 1.416176 0.000000 2.830777 1.211168 1.229211 4.637642 5.451565 3.227778 4.859255 3.358143 2.509627 5.345103 6.856006 5.878705 3.653262 4.919856 7.612704 7.203284 0.000000 5.790114 7.608502 5.358558 2.185247 2.963743 3.461650 4.289317 4.569059 3.968441 1.094463 3.196245 5.434425 3.458944 2.189556 4.611930 5.554261 6.435527 0.000000 5.791642 8.510308 6.718279 2.967184 2.186262 4.290174 3.457408 4.568795 5.440269 3.195987 1.095346 3.965156 5.557190 4.614274 2.186838 3.460478 7.503351 2.697385 0.000000 2.996045 6.180552 5.930994 4.535385 3.461731 4.294285 2.171878 2.916890 5.547650 5.915032 3.964575 1.094778 6.730360 6.870596 3.460353 2.199113 5.825488 6.414548 5.059867 0.000000 5.305573 4.922778 2.634733 3.918727 5.382749 3.423869 5.792352 4.792434 2.175666 3.466187 6.526448 7.183683 1.093813 2.183521 7.791444 8.076769 3.801729 4.364151 6.612558 7.690290 0.000000 6.333456 7.014904 4.584813 3.417852 4.794289 3.897792 5.770379 5.376115 3.443472 2.181422 5.491016 7.124618 2.161895 1.095273 6.901564 7.607232 5.811743 2.512933 5.177380 7.922988 2.501624 0.000000 6.338533 9.495158 8.201196 4.797230 3.420942 5.768250 3.892798 5.376007 7.130471 5.488523 2.179755 3.447114 7.610878 6.901246 1.095656 2.174337 8.700421 5.174232 2.509435 4.361529 8.702450 7.593622 0.000000 5.314515 8.579164 7.915158 5.382930 3.918350 5.787000 3.418269 4.792326 7.189375 6.521045 3.457497 2.183402 8.082033 7.787973 2.176537 1.095046 8.060753 6.605297 4.354788 2.539009 9.146991 8.698612 2.494561 0.000000 C14H7NO2 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 0 214.1552999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:24O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s3s6;s4;s5;s7;s9;s10s13;s11;s12s15;s2s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8152659 0.3726051 0.2557283 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= 6786 NPrTT= 35889 LenC2= 6174 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -741.711550587328 -741.775479193276 -0.063928605948 -741.755019916604 0.020459276672 -741.557494039216 0.197525877389 -741.557455368877 0.000038670338 -741.147411703525 0.410043665352 -741.591693592565 -0.444281889040 -741.889754687121 -0.298061094556 -741.932043640970 -0.042288953849 -741.945695932401 -0.013652291431 -741.950528022231 -0.004832089830 -741.950912117898 -0.000384095667 -741.950946596028 -0.000034478131 -741.950952761091 -0.000006165063 -741.950953392180 -0.000000631089 -741.950953433887 -0.000000041707 -741.950953439018 -0.000000005131 -741.950953440227 -0.000000001209 -741.950953440322 -0.000000000095 -741.950953440364 -0.000000000042 -741.950953440341 0.000000000024 -741.950953440 21 7.383524706223e+02 -3.807207525083e+03 1.287538785365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.65D-15 1.33D-09 XBig12= 8.07D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.65D-15 1.33D-09 XBig12= 2.44D+02 3.94D+00. 72 vectors produced by pass 2 Test12= 9.65D-15 1.33D-09 XBig12= 1.45D+00 1.25D-01. 72 vectors produced by pass 3 Test12= 9.65D-15 1.33D-09 XBig12= 1.03D-03 3.18D-03. 65 vectors produced by pass 4 Test12= 9.65D-15 1.33D-09 XBig12= 4.76D-07 8.06D-05. 22 vectors produced by pass 5 Test12= 9.65D-15 1.33D-09 XBig12= 5.47D-11 7.46D-07. 2 vectors produced by pass 6 Test12= 9.65D-15 1.33D-09 XBig12= 6.82D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.363 -0.336 207.352 0.003 0.005 59.233 517.888 33.400 530.034 0.003 0.028 88.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.900S 2018-02-15T18:15:35.000+01:00 -18.81890 -18.77273 -14.04750 -10.04621 -10.00304 -9.99273 -9.94414 -9.93962 -9.93748 -9.93309 -9.93258 -9.93214 -9.93134 -9.93120 -9.93013 -9.92834 -9.92789 -1.01880 -0.96267 -0.90059 -0.83077 -0.79425 -0.74934 -0.72355 -0.70206 -0.67673 -0.63712 -0.59945 -0.58616 -0.55574 -0.53087 -0.50134 -0.47211 -0.46029 -0.45098 -0.43221 -0.42301 -0.42157 -0.41828 -0.40318 -0.40087 -0.39649 -0.39488 -0.37555 -0.35082 -0.34958 -0.34858 -0.33868 -0.33597 -0.31999 -0.30480 -0.27329 -0.26650 -0.25063 -0.22989 -0.22064 -0.21937 -0.13131 -0.08578 -0.05754 -0.02946 -0.02688 -0.00434 0.02323 0.05151 0.08143 0.08600 0.10167 0.11035 0.11189 0.11712 0.11775 0.12928 0.15061 0.16190 0.17584 0.18044 0.18267 0.19020 0.20875 0.22247 0.22612 0.23134 0.24852 0.25250 0.25265 0.26397 0.26989 0.27280 0.27714 0.29196 0.30019 0.30385 0.30858 0.32435 0.33294 0.33841 0.33935 0.34215 0.35439 0.35899 0.35961 0.36214 0.36552 0.36666 0.37900 0.38750 0.39474 0.39921 0.42011 0.42344 0.44008 0.44280 0.44622 0.46934 0.47652 0.49090 0.51522 0.51798 0.52187 0.53847 0.56493 0.56964 0.57451 0.59127 0.59878 0.61032 0.62683 0.62967 0.65308 0.66237 0.67662 0.69323 0.74747 0.77974 0.79024 0.80382 0.82015 0.82035 0.84266 0.84587 0.86717 0.88246 0.90188 0.93347 0.93506 0.95977 0.97570 0.98891 0.99814 1.03645 1.05572 1.09852 1.10986 1.13719 1.14477 1.15985 1.18048 1.19199 1.22430 1.24707 1.31267 1.35352 1.41877 1.44899 1.61354 1.71285 22.22216 22.38529 22.43105 22.49591 22.55540 22.57284 22.59114 22.60342 22.64670 22.69013 22.69645 22.70850 22.76959 22.78941 31.48377 41.45820 41.54685 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 O O N C C C C C C C C C C C C C C H H H H H H H -0.167971 -0.123862 0.013941 0.329563 0.269224 0.005951 0.250134 -0.238996 0.178727 -0.440793 -0.388757 -0.422776 -0.395373 -0.189169 -0.217981 -0.229976 0.013424 0.252856 0.248235 0.283793 0.261007 0.236640 0.233612 0.238544 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 O O N C C C C C C C C C C C C C C -0.167971 -0.123862 0.013941 0.329563 0.269224 0.005951 0.250134 -0.238996 0.178727 -0.187936 -0.140521 -0.138982 -0.134366 0.047471 0.015631 0.008568 0.013424 0.00000 1.55979574e+00 1.86993229e+00 2.44998682e-04 2.53362748e+02 -3.35651971e-01 2.07351927e+02 3.41370621e-03 5.14194437e-03 5.92326077e+01 -6.6112 -0.0008 -0.0006 0.0005 4.7399 6.6901 56.0229 71.2699 96.8831 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 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 55.9944 71.2699 96.8824 129.2949 151.2064 193.0550 250.7143 268.2702 279.0564 340.9681 391.4557 416.5437 441.2131 465.9862 510.0359 514.9306 518.3059 536.8706 574.8515 616.2005 646.6288 658.5899 673.8201 748.2543 755.0717 774.3412 820.6694 839.7288 847.4368 902.8993 907.4296 916.1882 970.0970 988.0135 999.7747 1013.8199 1037.8093 1064.9759 1089.9683 1148.2247 1153.8983 1170.9235 1190.5670 1201.8140 1268.0825 1291.9391 1368.8046 1402.5772 1418.4473 1433.2479 1454.8694 1472.1022 1514.9789 1575.3756 1602.4634 1610.9659 1613.3503 1629.3005 2279.2789 3131.6880 3140.0093 3143.8255 3154.5952 3157.8995 3169.4478 3176.5982 9.4933 11.6414 5.5251 5.1316 6.6612 5.9755 4.5406 10.9971 5.9619 8.1485 8.2468 3.2934 4.1775 6.9804 12.6233 8.2836 3.6218 8.9633 8.0015 4.1980 6.8165 6.9494 3.7912 1.6534 6.6378 1.5131 1.9656 6.8538 4.0991 1.4743 7.3297 1.5684 1.4550 1.3606 1.3583 2.4458 3.4019 2.3607 2.4225 2.6029 2.0284 1.1473 1.5695 2.0609 2.2346 1.6729 6.9892 2.9238 2.6355 3.2312 2.6729 4.8616 6.9546 9.1192 7.2192 8.2531 7.1810 9.6560 12.7158 1.0863 1.0873 1.0901 1.0947 1.0937 1.1003 1.0979 0.0175 0.0348 0.0306 0.0505 0.0897 0.1312 0.1682 0.4663 0.2735 0.5582 0.7446 0.3367 0.4791 0.8930 1.9348 1.2941 0.5733 1.5222 1.5579 0.9391 1.6793 1.7759 1.0142 0.5454 2.2297 0.5345 0.7800 2.8475 1.7344 0.7081 3.5560 0.7757 0.8067 0.7825 0.7999 1.4812 2.1588 1.5775 1.6956 2.0219 1.5913 0.9268 1.3108 1.7538 2.1171 1.6452 7.7155 3.3888 3.1242 3.9108 3.3334 6.2074 9.4045 13.3344 10.9223 12.6195 11.0126 15.1025 38.9216 6.2773 6.3160 6.3478 6.4185 6.4260 6.5124 6.5276 0.9654 0.6733 2.2109 0.3700 0.0926 0.3176 0.0155 6.2459 0.0038 3.5816 0.6699 0.7185 4.3510 6.3509 14.8845 5.1221 0.0411 14.7834 4.9032 2.4583 0.0856 14.7844 14.9440 4.4596 2.9531 124.4960 32.8548 32.5492 0.2603 0.1834 18.9732 0.0001 3.4104 1.9394 0.0077 0.5708 16.6764 1.1870 32.5335 25.0160 3.0318 3.5203 9.8525 79.8972 24.3998 13.0296 3.7816 2.9473 33.3725 8.4417 6.1330 12.5645 32.4660 114.7211 7.8490 209.0390 38.9613 89.0145 1315.7580 1.8615 6.1652 3.6819 8.6782 16.2781 30.4363 11.0888 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.41 0.00 0.00 -0.44 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 0.24 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.22 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 -0.12 -0.18 0.11 0.00 0.62 -0.21 0.00 -0.03 0.07 0.00 -0.02 0.05 0.00 -0.05 -0.01 0.00 -0.05 0.09 0.00 -0.12 0.01 0.00 -0.12 0.08 0.00 -0.04 0.10 0.00 0.00 0.06 0.00 -0.03 -0.08 0.00 -0.18 -0.05 0.00 -0.03 0.10 0.00 0.00 0.08 0.00 -0.08 -0.15 0.00 -0.15 -0.13 0.00 0.35 -0.07 0.00 0.00 0.05 0.00 0.04 -0.10 0.00 -0.24 -0.04 0.00 -0.02 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