Gaussian 09 GINC-KIMIK2077 CBGUSER 000274136 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 584.8507100000002 0 1 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20294.inp" -scrdir="/scratch/" chk=000274136.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 15 16 18 18 13 15 17 9 10 16 24 19 9 11 12 10 11 14 13 15 20 17 21 16 18 22 19 17 19 23 2.0784 2.0807 2.0874 1.377 1.4057 1.3471 1.0181 1.2092 1.4186 1.4435 1.411 1.4636 1.3581 1.4647 1.3996 1.3487 1.0925 1.384 1.0959 1.4027 1.3408 1.0922 1.4811 1.422 1.4971 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 11 10 10 11 4 4 7 4 4 8 7 7 8 7 7 17 1 1 9 8 8 18 2 2 10 5 5 13 3 3 12 14 14 19 6 6 15 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 24 11 12 12 11 14 14 7 13 13 8 15 15 8 20 20 17 21 21 9 16 16 18 22 22 10 19 19 13 17 17 12 16 16 19 23 23 15 18 18 118.4849 112.6999 118.5678 118.2049 123.2273 120.4762 115.1958 124.328 122.7587 115.017 122.2243 120.024 115.3056 124.6703 119.6883 118.2953 122.0164 120.5487 118.9343 120.517 119.941 121.8459 118.2131 121.6005 116.575 121.8245 119.7512 119.7941 120.4547 116.0708 123.4586 120.4707 119.7576 119.9041 120.3383 123.4229 122.6449 113.9322 124.2895 121.0546 114.6558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 24 24 11 11 12 12 9 9 12 12 9 9 11 11 11 11 14 14 10 10 14 14 10 10 11 11 4 4 7 7 4 4 8 8 7 7 21 21 1 1 9 9 8 8 22 22 2 2 10 10 5 5 13 13 14 14 23 23 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 10 10 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 7 13 8 15 13 17 4 13 4 13 8 20 8 20 17 21 17 21 4 15 4 15 7 20 7 20 18 22 18 22 1 16 1 16 2 19 2 19 3 16 3 16 5 17 5 17 19 23 19 23 6 18 6 18 3 12 3 12 6 15 6 15 0.0051 -179.9975 -0.0112 179.9884 179.9986 -0.0034 0.0029 -179.9943 -179.9994 0.0035 -0.0048 179.9942 179.9976 -0.0034 0.0034 -179.9967 -179.999 0.0009 0.0095 -179.9901 -179.9823 0.0182 -0.0013 179.9998 179.9896 -0.0092 -0.0158 179.9781 179.9929 -0.0133 -0.0058 179.995 179.9916 -0.0076 0.0109 -179.984 -179.9895 0.0156 179.9981 -0.0059 -0.0018 179.9943 0.0039 -179.9941 -179.9968 0.0051 -0.0201 179.9944 179.9864 0.0009 0.0439 179.9569 -179.9612 -0.0481 -0.0004 -179.9964 179.9975 0.0015 179.9677 0.0515 -0.0456 -179.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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= 7381 NPrTT= 37225 LenC2= 6779 LenP2D= 22845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.76D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.01163 0.01522 0.01674 0.01757 0.01812 0.01854 0.01908 0.01915 0.01963 0.01995 0.02015 0.02025 0.02043 0.02074 0.02109 0.02128 0.02163 0.02278 0.02317 0.02392 0.14221 0.14697 0.14965 0.15342 0.16000 0.16003 0.16024 0.16196 0.21304 0.22559 0.23496 0.23859 0.24896 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25066 0.25443 0.27859 0.29863 0.33399 0.34156 0.34313 0.34533 0.34568 0.34588 0.35529 0.37985 0.38825 0.41680 0.42322 0.42881 0.44757 0.44942 0.45785 0.47833 0.48509 0.51808 0.54105 0.55734 0.59592 0.79505 RFO step: Lambda=-4.66048836D-06. 1 2 3 0.00070391 0.00000103 0.00000000 0.00000100 0.00000056 0.00000056 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 4.00582 4.00953 4.06675 2.63317 2.67528 2.60980 1.88391 2.41017 2.70675 2.72099 2.68572 2.76254 2.62913 2.74123 2.66381 2.61158 2.07073 2.64207 2.06608 2.68687 2.59365 2.07140 2.80343 2.70410 2.80549 2.06950 2.11280 1.94223 2.06689 2.06801 2.14828 2.08498 2.04923 2.14898 2.10866 2.05143 2.12309 2.07681 2.06749 2.13888 2.11623 2.07723 2.08972 2.09889 2.07933 2.10496 2.11029 2.09306 2.07983 2.11243 2.05957 2.11119 2.12619 2.05262 2.10438 2.04765 2.15313 2.08240 2.09166 2.07737 2.11416 2.14233 2.12949 2.01136 2.15434 2.10972 2.01912 0.00000 3.14159 0.00001 -3.14156 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00002 -3.14156 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14157 3.14149 -0.00012 -0.00001 3.14157 -3.14150 0.00008 0.00011 -3.14142 -3.14158 0.00007 0.00000 3.14159 3.14159 -0.00001 -0.00008 3.14141 3.14153 -0.00016 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00019 -3.14152 -3.14147 0.00001 -0.00075 -3.14126 3.14093 0.00043 0.00001 -3.14159 -3.14159 0.00000 -3.14098 -0.00045 0.00072 3.14125 0.00005 0.00001 -0.00002 0.00001 -0.00043 -0.00078 0.00023 0.00088 -0.00005 0.00001 -0.00003 0.00031 -0.00017 0.00013 0.00021 0.00054 -0.00003 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00035 0.00009 -0.00004 -0.00008 0.00020 -0.00017 0.00001 -0.00006 0.00004 0.00008 -0.00011 0.00002 -0.00008 0.00000 0.00007 -0.00017 0.00015 0.00001 -0.00006 -0.00001 0.00007 0.00013 -0.00011 -0.00002 0.00000 0.00013 -0.00014 0.00003 -0.00004 0.00002 -0.00010 0.00030 -0.00020 -0.00030 0.00019 0.00011 -0.00016 0.00028 -0.00012 0.00000 -0.00008 0.00008 -0.00009 -0.00018 0.00026 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00010 -0.00028 0.00002 -0.00003 -0.00026 0.00016 0.00015 0.00058 0.00008 -0.00020 0.00005 -0.00013 0.00019 -0.00026 -0.00017 -0.00007 -0.00001 -0.00009 -0.00004 -0.00009 0.00016 -0.00007 -0.00047 -0.00025 -0.00061 -0.00006 -0.00002 -0.00001 0.00002 -0.00008 0.00007 -0.00017 0.00019 -0.00002 -0.00006 0.00005 0.00001 0.00019 0.00001 -0.00019 0.00004 0.00022 -0.00026 -0.00009 0.00009 0.00000 -0.00002 -0.00006 0.00009 -0.00010 0.00029 -0.00019 -0.00011 0.00018 -0.00007 0.00007 0.00004 -0.00011 -0.00009 -0.00011 0.00019 -0.00020 -0.00015 0.00035 -0.00020 -0.00018 0.00038 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00002 0.00048 0.00022 -0.00003 -0.00002 -0.00100 -0.00139 0.00037 0.00099 -0.00007 0.00002 -0.00008 0.00094 -0.00027 0.00038 0.00043 0.00103 -0.00006 0.00002 0.00015 0.00011 -0.00005 0.00002 -0.00097 0.00034 -0.00011 -0.00023 0.00076 -0.00130 0.00010 -0.00027 0.00018 0.00033 -0.00031 -0.00002 -0.00029 -0.00008 0.00037 -0.00068 0.00046 0.00022 -0.00021 -0.00013 0.00034 0.00047 -0.00053 0.00005 -0.00002 0.00055 -0.00053 0.00002 -0.00019 0.00017 -0.00046 0.00119 -0.00074 -0.00128 0.00081 0.00047 -0.00064 0.00115 -0.00051 -0.00015 -0.00044 0.00059 -0.00032 -0.00064 0.00096 0.00009 0.00008 -0.00015 -0.00021 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00010 -0.00017 -0.00003 -0.00010 0.00003 0.00003 -0.00004 -0.00004 0.00008 0.00014 0.00048 0.00054 0.00004 0.00012 -0.00038 -0.00030 -0.00047 -0.00069 -0.00005 -0.00028 0.00002 0.00003 0.00000 0.00001 0.00030 0.00071 0.00024 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00079 -0.00030 -0.00056 -0.00007 0.00323 -0.00140 0.00284 -0.00179 -0.00001 0.00000 -0.00001 0.00000 -0.00261 0.00189 -0.00307 0.00143 0.00038 -0.00006 -0.00002 -0.00005 -0.00126 -0.00124 0.00052 0.00157 0.00002 -0.00018 -0.00003 0.00081 -0.00008 0.00012 0.00027 0.00096 -0.00007 -0.00007 0.00010 0.00002 0.00010 -0.00005 -0.00145 0.00010 -0.00071 -0.00028 0.00074 -0.00131 0.00011 -0.00035 0.00024 0.00016 -0.00013 -0.00003 -0.00035 -0.00002 0.00038 -0.00049 0.00047 0.00003 -0.00017 0.00009 0.00008 0.00039 -0.00044 0.00005 -0.00004 0.00048 -0.00044 -0.00008 0.00010 -0.00002 -0.00056 0.00137 -0.00081 -0.00121 0.00085 0.00036 -0.00073 0.00105 -0.00032 -0.00035 -0.00058 0.00093 -0.00052 -0.00082 0.00134 0.00009 0.00008 -0.00014 -0.00020 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00009 -0.00017 -0.00002 -0.00010 0.00003 0.00003 -0.00004 -0.00004 0.00008 0.00014 0.00047 0.00053 0.00004 0.00012 -0.00037 -0.00030 -0.00046 -0.00068 -0.00005 -0.00027 0.00002 0.00003 0.00001 0.00002 0.00030 0.00069 0.00024 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00078 -0.00030 -0.00055 -0.00007 0.00318 -0.00138 0.00280 -0.00176 -0.00001 0.00000 -0.00001 0.00000 -0.00257 0.00186 -0.00302 0.00141 4.00619 4.00947 4.06673 2.63312 2.67402 2.60857 1.88443 2.41175 2.70677 2.72081 2.68569 2.76334 2.62904 2.74135 2.66408 2.61254 2.07066 2.64200 2.06618 2.68688 2.59376 2.07135 2.80198 2.70420 2.80477 2.06922 2.11354 1.94092 2.06700 2.06766 2.14853 2.08514 2.04910 2.14895 2.10831 2.05141 2.12346 2.07632 2.06796 2.13891 2.11605 2.07733 2.08980 2.09928 2.07889 2.10502 2.11025 2.09354 2.07939 2.11235 2.05967 2.11117 2.12562 2.05399 2.10357 2.04645 2.15398 2.08275 2.09093 2.07842 2.11384 2.14198 2.12891 2.01230 2.15382 2.10889 2.02046 0.00009 -3.14152 -0.00013 3.14142 -3.14159 -0.00001 0.00002 -3.14156 3.14156 -0.00002 -0.00008 3.14145 3.14157 -0.00009 0.00002 -3.14157 3.14156 -0.00003 0.00007 -3.14148 -3.14123 0.00040 0.00003 -3.14150 3.14131 -0.00022 -0.00035 3.14108 3.14155 -0.00021 0.00002 -3.14157 -3.14159 0.00001 0.00021 -3.14108 -3.14142 0.00048 3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14158 3.14159 0.00000 -0.00059 3.14137 3.14117 -0.00006 0.00243 3.14055 -3.13945 -0.00133 0.00000 -3.14159 3.14158 0.00000 3.13963 0.00141 -0.00231 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000880 0.000152 0.003104 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.044000e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 15 16 18 18 13 15 17 9 10 16 24 19 9 11 12 10 11 14 13 15 20 17 21 16 18 22 19 17 19 23 2.1198 2.1217 2.152 1.3934 1.4157 1.381 0.9969 1.2754 1.4324 1.4399 1.4212 1.4619 1.3913 1.4506 1.4096 1.382 1.0958 1.3981 1.0933 1.4218 1.3725 1.0961 1.4835 1.4309 1.4846 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 16 9 9 11 10 10 11 4 4 7 4 4 8 7 7 8 7 7 17 1 1 9 8 8 18 2 2 10 5 5 13 3 3 12 14 14 19 6 6 15 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 24 11 12 12 11 14 14 7 13 13 8 15 15 8 20 20 17 21 21 9 16 16 18 22 22 10 19 19 13 17 17 12 16 16 19 23 23 15 18 18 121.0543 111.2814 118.4242 118.4882 123.0875 119.4605 117.412 123.1276 120.8175 117.5386 121.6439 118.9926 118.4586 122.5488 121.2509 119.0167 119.7324 120.2576 119.1369 120.6055 120.911 119.9236 119.1654 121.0331 118.0046 120.9623 121.8215 117.6063 120.5722 117.3219 123.3655 119.3125 119.8433 119.0244 121.1323 122.7467 122.0108 115.2425 123.4348 120.878 115.6872 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 10 10 9 9 24 24 11 11 12 12 9 9 12 12 9 9 11 11 11 11 14 14 10 10 14 14 10 10 11 11 4 4 7 7 4 4 8 8 7 7 21 21 1 1 9 9 8 8 22 22 2 2 10 10 5 5 13 13 14 14 23 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 9 9 10 10 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 7 13 8 15 13 17 4 13 4 13 8 20 8 20 17 21 17 21 4 15 4 15 7 20 7 20 18 22 18 22 1 16 1 16 2 19 2 19 3 16 3 16 5 17 5 17 19 23 19 23 6 18 6 18 3 12 3 12 6 15 6 -0.0002 -180.0004 0.0006 180.0019 -180.0002 -0.0004 -0.0006 -180.0004 180.0002 0.0004 0.0009 180.0017 180.0001 0.0008 -0.0002 -180.0003 180.0006 0.0005 -0.0003 -180.0016 -180.0059 -0.0072 -0.0005 -180.0013 180.0054 0.0047 0.0063 180.0097 180.0005 0.0039 -0.0001 -180.0002 -180.0002 -0.0003 -0.0048 -180.0103 -180.0035 -0.009 179.9999 0.0 0.0 180.0002 -0.0001 -180.0 180.0 0.0001 0.0108 180.0042 180.0073 0.0007 -0.0432 180.0192 -180.0379 0.0245 0.0003 -179.9999 180.0002 0.0 180.0348 -0.0258 0.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 584.8507100000002 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360614 0.000000 6.082442 9.197088 0.000000 3.069566 3.029796 6.247800 0.000000 3.140902 7.096461 3.277881 4.674609 0.000000 7.223060 3.296433 10.637579 4.708732 9.380421 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85677 -18.83486 -18.74546 -10.02161 -10.01495 -10.00249 -9.98791 -9.98597 -9.97486 -9.96198 -9.96082 -9.95866 -9.95633 -9.94660 -9.93793 -9.92358 -1.05292 -1.02961 -0.97515 -0.84185 -0.81985 -0.77332 -0.76007 -0.72834 -0.71158 -0.68136 -0.65946 -0.64175 -0.63138 -0.60908 -0.58788 -0.57393 -0.55825 -0.51472 -0.50693 -0.48758 -0.45655 -0.44841 -0.44703 -0.43351 -0.42564 -0.41259 -0.41138 -0.38837 -0.37841 -0.37671 -0.36735 -0.35432 -0.35385 -0.35232 -0.33963 -0.33363 -0.32006 -0.31114 -0.28372 -0.28170 -0.27013 -0.25309 -0.23975 -0.23378 -0.22275 -0.21873 -0.20465 -0.19934 -0.13023 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03612 0.96885 1.08970 0.67866 1.05630 0.78792 0.25762 0.82788 0.03021 0.01207 0.02858 1.03481 0.96266 1.09455 0.68606 1.04885 0.81520 0.26703 0.83272 0.03189 0.01513 0.03181 1.03779 0.97856 0.76758 0.99920 1.07183 0.34942 0.72173 0.84891 0.01109 0.01908 0.02336 1.13233 0.85925 0.95283 0.89846 0.98889 1.20040 1.25706 0.16289 0.36100 0.44964 1.13228 0.85941 0.94917 0.89853 0.99760 1.18125 1.28858 0.18639 0.37818 0.50168 1.13244 0.85919 0.97388 0.84561 1.13361 1.29914 0.97258 0.22483 0.38154 0.34487 1.17423 0.81394 0.75209 0.36965 0.92916 0.89467 0.83138 -0.14734 -0.29601 0.22774 1.17429 0.81387 0.75692 0.39034 0.94846 0.88795 0.79918 -0.14831 -0.29784 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8.7571 -158.8107 -138.2487 -155.1093 -6.0922 -0.0033 -0.0013 -8.0878 12.4742 -4.3864 -6.0922 -0.0033 -0.0013 93.8567 178.5265 0.0000 -75.5916 136.7000 0.0081 -69.9703 57.7987 0.0144 0.0004 -9096.8182 -3162.2642 -215.1120 -603.4382 -0.2582 -423.9771 0.1392 -0.1329 0.2179 -2085.8261 -1624.4219 -663.3830 0.0617 -0.0738 -158.3613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.8507100000002 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713247 0.000000 6.154555 9.516616 0.000000 3.196460 3.224039 6.354357 0.000000 3.172401 7.441380 3.315607 4.790709 0.000000 7.490386 3.272771 10.850551 4.834493 9.623414 0.000000 4.448913 5.616602 4.440694 2.457277 4.234389 6.431997 0.000000 5.614400 4.474127 6.870152 2.479411 6.455306 4.198274 2.467277 0.000000 3.090399 4.594087 4.961346 1.393414 3.682863 6.083803 1.432351 2.844321 0.000000 4.582803 3.082839 7.210276 1.415696 6.086125 3.664525 2.857555 1.461871 2.445604 0.000000 5.542501 5.534627 5.603066 2.832441 5.672246 5.589138 1.439885 1.391274 2.467450 2.464409 0.000000 4.969986 6.951381 3.095240 3.735971 3.743117 7.841508 1.421223 3.780775 2.452237 4.277743 2.515449 0.000000 2.119787 5.220846 4.449754 2.396857 2.394044 7.230648 2.481382 4.253482 1.409628 3.710525 3.774510 2.850211 0.000000 6.972480 4.997060 8.101263 3.782845 7.898514 3.655338 3.817421 1.450595 4.293330 2.488747 2.499150 5.014219 5.701584 0.000000 5.194070 2.121749 8.560784 2.403892 7.191852 2.431564 4.238825 2.494165 3.688210 1.381988 3.741252 5.658165 4.799269 2.875861 0.000000 3.085790 6.639375 3.109184 3.698754 1.381049 8.505540 2.854083 5.121448 2.441744 4.886473 4.292846 2.463955 1.421828 6.554956 6.087843 0.000000 4.430361 7.376592 2.152030 4.202569 2.475610 8.753028 2.444814 4.911665 2.809389 5.094696 3.782338 1.398121 2.461978 6.246208 6.428463 1.430947 0.000000 7.395713 4.475436 9.316623 4.249386 8.780320 2.402957 4.924570 2.457800 5.099361 2.833802 3.741498 6.221990 6.463069 1.372501 2.512799 7.491821 7.368034 0.000000 6.676254 3.101584 9.613438 3.776587 8.549901 1.275408 5.181643 2.923396 4.934435 2.489227 4.313971 6.583703 6.159624 2.508425 1.483512 7.374083 7.535674 1.484599 0.000000 6.548432 6.545200 5.661146 3.928146 6.316411 6.223860 2.191961 2.156056 3.458130 3.462658 1.095786 2.757108 4.665314 2.740163 4.642765 4.945222 4.146926 4.104606 4.971169 0.000000 6.063301 7.787977 3.164093 4.624746 4.639957 8.321007 2.174481 4.135356 3.442934 4.929652 2.751133 1.093322 3.943519 5.154013 6.301568 3.457131 2.169467 6.463138 7.046303 2.539166 0.000000 7.802616 6.093025 8.154211 4.662786 8.384015 4.552322 4.167435 2.190647 4.936253 3.477532 2.732750 5.149872 6.334794 1.096138 3.971583 7.009883 6.484620 2.152506 3.506393 2.515686 5.054443 0.000000 8.479324 5.290194 10.258693 5.343206 9.855916 2.608249 5.922784 3.465589 6.179444 3.927512 4.655854 7.167167 7.551386 2.162537 3.485588 8.554321 8.366017 1.095132 2.188612 4.844351 7.308778 2.516968 0.000000 4.166379 8.391881 2.659139 5.624692 0.996923 10.453397 4.711562 7.069482 4.413585 6.855134 6.141429 3.932631 3.247134 8.488863 8.026752 1.974985 2.543832 9.460527 9.339685 6.648156 4.658996 8.874176 10.517216 0.000000 0.2543153 0.0691938 0.0543943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 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 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= 7381 NPrTT= 37225 LenC2= 6755 LenP2D= 22658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 3.06D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -757.133805677091 -756.361683695532 0.772121981559 -757.092147996224 -0.730464300692 -757.208986410476 -0.116838414252 -757.361925363921 -0.152938953445 -757.363148026306 -0.001222662384 -757.370082775972 -0.006934749666 -757.371535434918 -0.001452658946 -757.371616289349 -0.000080854431 -757.371631849120 -0.000015559771 -757.371636510135 -0.000004661016 -757.371637583908 -0.000001073773 -757.371637684272 -0.000000100364 -757.371637700376 -0.000000016105 -757.371637702199 -0.000000001823 -757.371637702325 -0.000000000126 -757.371637702349 -0.000000000024 -757.371637702345 0.000000000003 -757.371637702 18 7.309678411918e+02 -4.170359119299e+03 1.472993049710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768962. IVT= 144661 IEndB= 144661 NGot= 402653184 MDV= 188128953 LenX= 188128953 LenY= 188087303 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.68237541e+00 2.16216483e+00 5.03891184e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 53 53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.001704530 -0.014003291 0.000002008 -0.006425444 -0.015144757 -0.000000178 0.018564509 0.006699694 -0.000001586 -0.001616922 0.009514002 0.000003043 0.039625875 -0.010733632 -0.000000861 -0.082353048 -0.040892018 -0.000040762 -0.004272964 0.005711308 -0.000002928 -0.035136154 -0.008906477 0.000000499 0.007163412 -0.006718951 0.000007418 0.018725886 0.009428274 -0.000008901 0.025434596 0.006133024 0.000001818 -0.005405480 0.012407057 -0.000003736 -0.004837420 0.007983609 -0.000003076 0.032449784 0.011982590 0.000004254 -0.023555618 -0.000697448 -0.000062970 -0.003023856 0.007678806 0.000000386 -0.005884988 -0.004897313 0.000004413 -0.023684062 -0.014175515 -0.000078076 0.072540654 0.039531028 0.000169686 -0.001932189 0.002015539 0.000001437 -0.000561437 -0.001318478 -0.000001798 -0.000852034 0.003259547 0.000005350 -0.001736230 0.001855772 0.000001872 -0.014931403 -0.006712369 0.000002686 0.082353048 0.018146233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.387611291381 -757.387565125522 0.000046165859 -757.387585927532 -0.000020802010 -757.387627072656 -0.000041145124 -757.387706632267 -0.000079559610 -757.387707477584 -0.000000845318 -757.387707749336 -0.000000271752 -757.387707758000 -0.000000008664 -757.387707758694 -0.000000000693 -757.387707758958 -0.000000000264 -757.387707758951 0.000000000007 -757.387707758971 -0.000000000020 -757.387707759 12 7.300780522356e+02 -4.134604577290e+03 1.455611608458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768962. IVT= 144661 IEndB= 144661 NGot= 402653184 MDV= 188128953 LenX= 188128953 LenY= 188087303 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860015 -18.837244 -18.743593 -10.030107 -10.024789 -10.011245 -9.996526 -9.989218 -9.986664 -9.970285 -9.966596 -9.965204 -9.963749 -9.957478 -9.943443 -9.931339 -1.045649 -1.022905 -0.935953 -0.840769 -0.817699 -0.769614 -0.756809 -0.722465 -0.711757 -0.680007 -0.659308 -0.640756 -0.634599 -0.609918 -0.588114 -0.573752 -0.560768 -0.516802 -0.507465 -0.487331 -0.460179 -0.449286 -0.443566 -0.435186 -0.424333 -0.412316 -0.406604 -0.388975 -0.377046 -0.369202 -0.366151 -0.355063 -0.351506 -0.347364 -0.339960 -0.327369 -0.318270 -0.308602 -0.284545 -0.281976 -0.268555 -0.254523 -0.241524 -0.234944 -0.225717 -0.222710 -0.200838 -0.200072 -0.139626 -0.113715 -0.084792 -0.076396 -0.068857 -0.061271 -0.054025 -0.011335 -0.004348 0.020366 0.023341 0.029893 0.035001 0.043125 0.047218 0.055689 0.061263 0.066409 0.070882 0.074203 0.077714 0.083649 0.092572 0.114890 0.126075 0.138048 0.148761 0.162621 0.167164 0.187307 0.191401 0.204709 0.213086 0.227726 0.236084 0.243862 0.252592 0.263452 0.267008 0.278921 0.283631 0.294739 0.298109 0.320645 0.325841 0.327346 0.332619 0.340521 0.343716 0.346578 0.355531 0.359546 0.368192 0.370156 0.373277 0.381952 0.393118 0.398853 0.402435 0.411144 0.430545 0.442694 0.442930 0.448043 0.454395 0.460842 0.468702 0.472695 0.490152 0.502079 0.511726 0.520501 0.545403 0.555408 0.573280 0.586446 0.602478 0.612739 0.638197 0.661109 0.669439 0.676888 0.718714 0.729322 0.736429 0.742728 0.759156 0.765661 0.788486 0.790056 0.817758 0.827732 0.835210 0.863034 0.872889 0.902777 0.936808 0.945490 0.963874 0.975109 0.993759 1.013576 1.027407 1.042733 1.076208 1.092300 1.101344 1.113883 1.151719 1.169512 1.171300 1.234503 1.258844 1.277597 1.341178 1.350910 1.414605 1.674517 1.740660 1.777819 12.887609 13.683551 13.902870 22.204314 22.364490 22.469386 22.517762 22.520741 22.540029 22.557201 22.622721 22.669709 22.690956 22.715382 22.756234 22.757880 41.480514 41.515998 41.577447 29.114709 29.115727 29.117109 15.956367 15.954298 15.954522 15.956409 15.956287 15.955372 15.952919 15.952965 15.953039 15.953836 15.954910 15.954216 15.954088 2.548388 2.573387 2.592905 1.592030 1.618492 1.608296 1.477455 1.467155 1.671373 0.964074 0.872062 1.124783 1.533667 1.594543 1.286673 1.754712 1.440369 1.621597 1.535188 1.546308 1.592597 1.349530 1.311929 1.425111 1.465752 1.458992 1.355906 1.213593 1.540854 1.322489 1.457400 2.061191 1.372998 2.128568 1.512857 1.482589 1.640034 0.970465 0.639689 1.175419 1.129002 1.035743 0.645718 0.938006 1.228805 0.699955 1.403529 2.300073 1.741677 1.306807 1.564887 1.313589 1.730849 1.334802 1.561408 1.885097 0.974802 0.772624 0.226922 0.577136 0.917931 0.186425 0.529992 1.152585 1.926874 0.218035 0.642993 0.617497 1.265797 1.223267 1.941198 1.543179 1.674724 1.859437 2.288451 1.585281 1.749565 1.652621 1.462926 1.396059 1.543980 1.315302 1.566236 1.373229 1.700117 1.288940 1.532055 1.519705 1.444661 1.332027 2.014708 2.436186 2.095008 1.389661 2.100779 1.709686 1.424510 2.030719 1.787727 1.422899 2.225126 1.479256 2.256494 1.924421 2.207066 1.886812 1.436068 2.201885 2.072539 1.917211 1.560481 1.512750 1.909499 2.499729 1.481367 1.889792 2.431995 2.352738 2.337702 2.316587 1.538035 2.400840 2.489264 2.215453 2.804700 3.281548 2.033359 2.673226 2.442202 2.122218 1.888351 1.303312 1.782915 2.470499 2.233920 2.094686 2.270735 1.437465 2.799269 2.343161 2.571627 2.663816 2.491821 2.750803 2.649140 2.591983 2.924283 2.475452 2.862102 2.751651 2.906636 2.851788 2.378884 2.401831 2.875559 2.696884 2.185183 2.611770 2.554360 2.351008 3.141681 2.401818 2.812842 2.752267 2.761491 5.187589 5.164360 5.369903 2.877291 2.944534 2.997104 57.384923 57.405469 57.401512 57.358367 57.401494 57.376080 57.383689 57.368545 57.376718 57.385214 57.388190 57.374829 57.378255 105.844686 105.842318 105.841610 7.300780522356D+02 PT1364.800S 2018-03-12T15:24:53.000+01:00 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 I I I O O O C C C C C C C C C C C C C H H H H H 0.226100 0.179297 0.171444 -0.262751 -0.373059 -0.167677 0.450489 0.465744 0.377030 0.445038 -0.461897 -0.355891 -0.763191 -0.357838 -0.807342 0.664788 -0.694267 -0.330922 0.208291 0.272106 0.257424 0.241581 0.261279 0.354224 0.00000 -10.01125 -9.99653 -9.98922 -9.98666 -9.97029 -9.96660 -9.96520 -9.96375 -9.95748 -9.94344 -9.93134 -1.04565 -1.02291 -0.93595 -0.84077 -0.81770 -0.76961 -0.75681 -0.72246 -0.71176 -0.68001 -0.65931 -0.64076 -0.63460 -0.60992 -0.58811 -0.57375 -0.56077 -0.51680 -0.50747 -0.48733 -0.46018 -0.44929 -0.44357 -0.43519 -0.42433 -0.41232 -0.40660 -0.38898 -0.37705 -0.36920 -0.36615 -0.35506 -0.35151 -0.34736 -0.33996 -0.32737 -0.31827 -0.30860 -0.28455 -0.28198 -0.26856 -0.25452 -0.24152 -0.23494 -0.22572 -0.22271 -0.20084 -0.20007 -0.13963 -0.11371 -0.08479 -0.07640 -0.06886 -0.06127 -0.05402 -0.01134 -0.00435 0.02037 0.02334 0.02989 0.03500 0.04312 0.04722 0.05569 0.06126 0.06641 0.07088 0.07420 0.07771 0.08365 0.09257 0.11489 0.12608 0.13805 0.14876 0.16262 0.16716 0.18731 0.19140 0.20471 0.21309 0.22773 0.23608 0.24386 0.25259 0.26345 0.26701 0.27892 0.28363 0.29474 0.29811 0.32065 0.32584 0.32735 0.33262 0.34052 0.34372 0.34658 0.35553 0.35955 0.36819 0.37016 0.37328 0.38195 0.39312 0.39885 0.40243 0.41114 0.43055 0.44269 0.44293 0.44804 0.45440 0.46084 0.46870 0.47270 0.49015 0.50208 0.51173 0.52050 0.54540 0.55541 0.57328 0.58645 0.60248 0.61274 0.63820 0.66111 0.66944 0.67689 0.71871 0.72932 0.73643 0.74273 0.75916 0.76566 0.78849 0.79006 0.81776 0.82773 0.83521 0.86303 0.87289 0.90278 0.93681 0.94549 0.96387 0.97511 0.99376 1.01358 1.02741 1.04273 1.07621 1.09230 1.10134 1.11388 1.15172 1.16951 1.17130 1.23450 1.25884 1.27760 1.34118 1.35091 1.41461 1.67452 1.74066 1.77782 12.88761 13.68355 13.90287 22.20431 22.36449 22.46939 22.51776 22.52074 22.54003 22.55720 22.62272 22.66971 22.69096 22.71538 22.75623 22.75788 41.48051 41.51600 41.57745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86002 -18.83724 -18.74359 -10.03011 -10.02479 -10.01125 -9.99653 -9.98922 -9.98666 -9.97029 -9.96660 -9.96520 -9.96375 -9.95748 -9.94344 -9.93134 -1.04565 -1.02291 -0.93595 -0.84077 -0.81770 -0.76961 -0.75681 -0.72246 -0.71176 -0.68001 -0.65931 -0.64076 -0.63460 -0.60992 -0.58811 -0.57375 -0.56077 -0.51680 -0.50747 -0.48733 -0.46018 -0.44929 -0.44357 -0.43519 -0.42433 -0.41232 -0.40660 -0.38898 -0.37705 -0.36920 -0.36615 -0.35506 -0.35151 -0.34736 -0.33996 -0.32737 -0.31827 -0.30860 -0.28455 -0.28198 -0.26856 -0.25452 -0.24152 -0.23494 -0.22572 -0.22271 -0.20084 -0.20007 -0.13963 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03716 0.96640 1.09290 0.66331 1.05864 0.79937 0.25987 0.83322 0.03072 0.01089 0.02753 1.03559 0.96192 1.09024 0.67777 1.05084 0.81753 0.28096 0.83717 0.03182 0.01361 0.03159 1.03928 0.97213 0.75741 0.99617 1.07156 0.36861 0.73056 0.85481 0.01055 0.01862 0.02355 1.13231 0.85931 0.94938 0.90299 0.97572 1.21075 1.25379 0.16085 0.36691 0.44867 1.13231 0.85938 0.95153 0.90220 0.99126 1.17247 1.29171 0.18685 0.37889 0.50742 1.13256 0.85910 0.97780 0.87596 1.09067 1.29282 0.96988 0.25063 0.40415 0.36139 1.17426 0.81394 0.75259 0.38802 0.92597 0.89188 0.82425 -0.13525 -0.30083 0.22941 1.17431 0.81389 0.75703 0.40497 0.94159 0.88983 0.79170 -0.13902 -0.29660 0.21494 1.17438 0.81376 0.76972 0.32695 0.79502 0.92262 0.82794 0.00036 -0.16642 0.16742 1.17441 0.81372 0.76980 0.32987 0.81427 0.87988 0.84389 -0.05472 -0.14348 0.18222 1.17437 0.81386 0.75142 0.60669 0.92223 0.94946 0.73724 0.03994 0.21852 0.23716 1.17435 0.81399 0.75250 0.55797 0.89954 0.95167 0.77087 0.03578 0.18907 0.21413 1.17437 0.81395 0.72099 0.82348 0.90357 0.81359 0.85735 0.26995 0.03812 0.30860 1.17438 0.81402 0.75389 0.54727 0.91512 0.94185 0.75922 0.06084 0.15380 0.24542 1.17447 0.81383 0.72479 0.85965 0.91435 0.79270 0.84063 0.25977 0.05727 0.31283 1.17442 0.81395 0.77316 0.30683 0.84671 0.87406 0.81426 -0.12278 -0.25433 0.15567 1.17444 0.81398 0.72710 0.76449 0.80554 0.87939 0.86417 0.17687 0.10264 0.31319 1.17445 0.81398 0.75842 0.56852 0.95447 0.90057 0.73677 0.10314 0.08228 0.23196 1.17454 0.81392 0.78619 0.33397 0.87056 0.90241 0.72920 0.05927 -0.09149 0.16780 0.51238 0.22003 0.51163 0.22736 0.51311 0.24502 0.50890 0.22871 0.47053 0.17627 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 I I I O O O C C C C C C C C C C C C C H H H H H 0.219980 0.170961 0.156755 -0.260690 -0.374014 -0.214968 0.435751 0.447345 0.368247 0.390147 -0.450890 -0.359874 -0.723980 -0.365823 -0.750289 0.618047 -0.621834 -0.324551 0.253623 0.267591 0.261004 0.241868 0.262394 0.353200 0.00000 2.85489503e+00 2.22124881e+00 1.55152743e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2564 5.6459 0.0004 9.1941 -162.4372 -137.3276 -155.8735 -5.9934 -0.0033 -0.0022 -10.5578 14.5518 -3.9940 -5.9934 -0.0033 -0.0022 119.0205 178.3176 0.0051 -77.7479 141.3932 0.0217 -68.9961 58.9995 -0.0031 0.0074 -9703.6082 -3229.0780 -216.6090 -616.4002 -0.1953 -460.1338 0.0321 -0.1075 0.0632 -2158.1145 -1714.4645 -681.5987 -0.0144 -0.0223 -171.1981 0 -757.3877078 5.215E-9 3.186E-4 -7.8494431,10.8189091,-2.969466,-4.4559101,-0.0024297,-0.0016688 C01 [X(C13H5I3O3)] 2.854895 2.2212488 0.0001552 @ -0.000007622 -0.000034165 -0.000000033 0.000126907 -0.000045252 -0.000000777 -0.000073491 0.000133451 0.000000038 -0.000294907 0.000492501 -0.000002305 -0.000901021 0.000137843 -0.000000119 -0.000805016 -0.000380863 0.000049493 -0.000113443 0.000091256 0.000000354 0.000483757 0.000278615 -0.000001044 0.000028169 0.000142187 -0.000001227 0.000582022 -0.000469412 0.000009352 -0.000230816 0.000032307 -0.000000189 0.000026371 -0.000193410 0.000000222 0.000250507 -0.000365671 -0.000000795 -0.000244211 0.000001584 -0.000000613 -0.001035853 -0.000313264 0.000041000 0.000568821 -0.000108206 0.000000492 0.000210011 0.000056808 -0.000000228 -0.000256487 -0.000081702 0.000047572 0.001461476 0.000397689 -0.000136673 0.000012840 -0.000031070 -0.000000375 -0.000058112 0.000068303 0.000000097 0.000004766 -0.000029180 -0.000003416 0.000099082 -0.000016658 -0.000000890 0.000166250 0.000236307 0.000000065 584.8507100000002 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000274136 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5I3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 584.8507100000002 0 1 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24257.inp" -scrdir="/scratch/" chk=000274136-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 000274136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001482 0.000324 0.002427 0.000752 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.067844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.5271719398 203 461 203 64 64 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 0 584.8507100000002 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713248 0.000000 6.154555 9.516616 0.000000 3.196460 3.224040 6.354357 0.000000 3.172402 7.441381 3.315606 4.790709 0.000000 7.490386 3.272771 10.850551 4.834493 9.623415 0.000000 4.448914 5.616603 4.440693 2.457277 4.234390 6.431997 0.000000 5.614401 4.474128 6.870152 2.479412 6.455307 4.198274 2.467277 0.000000 3.090399 4.594088 4.961345 1.393413 3.682864 6.083803 1.432351 2.844322 0.000000 4.582803 3.082839 7.210276 1.415696 6.086126 3.664524 2.857555 1.461872 2.445605 0.000000 5.542501 5.534627 5.603065 2.832441 5.672247 5.589138 1.439885 1.391274 2.467450 2.464409 0.000000 4.969986 6.951382 3.095240 3.735971 3.743117 7.841508 1.421224 3.780775 2.452237 4.277744 2.515449 0.000000 2.119787 5.220847 4.449753 2.396857 2.394044 7.230649 2.481382 4.253483 1.409628 3.710526 3.774511 2.850211 0.000000 6.972480 4.997060 8.101263 3.782845 7.898514 3.655338 3.817421 1.450594 4.293330 2.488747 2.499150 5.014219 5.701584 0.000000 5.194069 2.121749 8.560783 2.403893 7.191852 2.431564 4.238825 2.494166 3.688210 1.381987 3.741252 5.658165 4.799270 2.875861 0.000000 3.085790 6.639375 3.109183 3.698754 1.381049 8.505540 2.854084 5.121449 2.441744 4.886473 4.292846 2.463955 1.421828 6.554956 6.087843 0.000000 4.430361 7.376592 2.152030 4.202569 2.475610 8.753028 2.444815 4.911665 2.809390 5.094697 3.782338 1.398121 2.461978 6.246208 6.428463 1.430947 0.000000 7.395713 4.475437 9.316623 4.249386 8.780320 2.402957 4.924569 2.457799 5.099361 2.833802 3.741498 6.221990 6.463069 1.372501 2.512799 7.491821 7.368033 0.000000 6.676254 3.101583 9.613437 3.776587 8.549901 1.275408 5.181642 2.923396 4.934434 2.489227 4.313971 6.583703 6.159624 2.508425 1.483512 7.374083 7.535674 1.484600 0.000000 6.548432 6.545200 5.661146 3.928146 6.316412 6.223860 2.191960 2.156055 3.458130 3.462658 1.095785 2.757108 4.665315 2.740163 4.642764 4.945222 4.146926 4.104606 4.971168 0.000000 6.063301 7.787977 3.164093 4.624746 4.639957 8.321007 2.174481 4.135355 3.442934 4.929652 2.751133 1.093322 3.943519 5.154012 6.301567 3.457131 2.169466 6.463138 7.046303 2.539166 0.000000 7.802616 6.093025 8.154211 4.662787 8.384015 4.552322 4.167435 2.190647 4.936253 3.477532 2.732750 5.149872 6.334795 1.096139 3.971584 7.009883 6.484619 2.152506 3.506393 2.515685 5.054443 0.000000 8.479324 5.290194 10.258693 5.343207 9.855917 2.608250 5.922784 3.465589 6.179444 3.927511 4.655854 7.167167 7.551387 2.162537 3.485589 8.554322 8.366017 1.095132 2.188612 4.844351 7.308778 2.516969 0.000000 4.166379 8.391882 2.659139 5.624692 0.996922 10.453397 4.711562 7.069482 4.413585 6.855134 6.141429 3.932631 3.247134 8.488863 8.026752 1.974985 2.543832 9.460526 9.339685 6.648156 4.658996 8.874176 10.517217 0.000000 C13H5I3O3 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 0 584.8507100000002 AuxInfo=1/0/N:14,18,11,12,8,7,17,19,15,13,16,10,9,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24IIIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;s4s7;s4s8;s7s8;s7;s1s9;s8;s2s10;s5s13;s3s12s16;s14;s6s15s18;s11;s12;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2543153 0.0691938 0.0543943 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= 7381 NPrTT= 37225 LenC2= 6755 LenP2D= 22658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 3.06D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -757.145391121625 -757.049375703131 0.096015418494 -756.924748323787 0.124627379344 -757.085074526367 -0.160326202580 -757.335561362219 -0.250486835852 -757.362781228028 -0.027219865809 -757.382331589318 -0.019550361290 -757.386829827047 -0.004498237729 -757.387310027651 -0.000480200604 -757.387684640918 -0.000374613267 -757.387706576131 -0.000021935212 -757.387715350633 -0.000008774502 -757.387715903009 -0.000000552375 -757.387716020658 -0.000000117649 -757.387716056343 -0.000000035686 -757.387716058626 -0.000000002283 -757.387716058896 -0.000000000270 -757.387716058915 -0.000000000018 -757.387716058892 0.000000000023 -757.387716059 19 7.300778699838e+02 -4.134604195292e+03 1.455611437310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769286. IVT= 144985 IEndB= 144985 NGot= 939524096 MDV= 724999541 LenX= 724999541 LenY= 724957891 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523649 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218631860. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.19D-14 1.33D-09 XBig12= 3.61D+03 4.81D+01. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 2.15D+03 8.32D+00. 72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.38D+01 7.22D-01. 72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 1.93D-02 1.34D-02. 70 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 9.31D-06 3.34D-04. 26 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 2.24D-09 4.31D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 3.28D-13 6.12D-08. 1 vectors produced by pass 7 Test12= 1.19D-14 1.33D-09 XBig12= 8.69D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.412 21.302 274.099 0.012 0.010 67.917 1311.901 78.104 562.055 0.046 0.024 99.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.500S 2018-03-12T15:32:59.000+01:00 -18.86001 -18.83724 -18.74359 -10.03011 -10.02480 -10.01125 -9.99653 -9.98922 -9.98666 -9.97029 -9.96659 -9.96521 -9.96375 -9.95748 -9.94344 -9.93135 -1.04565 -1.02291 -0.93595 -0.84077 -0.81770 -0.76962 -0.75681 -0.72247 -0.71176 -0.68001 -0.65931 -0.64075 -0.63460 -0.60992 -0.58812 -0.57375 -0.56077 -0.51680 -0.50747 -0.48733 -0.46018 -0.44929 -0.44357 -0.43519 -0.42433 -0.41232 -0.40660 -0.38898 -0.37705 -0.36920 -0.36615 -0.35506 -0.35151 -0.34736 -0.33996 -0.32737 -0.31827 -0.30860 -0.28455 -0.28198 -0.26855 -0.25453 -0.24154 -0.23494 -0.22572 -0.22270 -0.20084 -0.20007 -0.13963 -0.11372 -0.08479 -0.07640 -0.06886 -0.06127 -0.05403 -0.01134 -0.00435 0.02034 0.02337 0.02990 0.03499 0.04292 0.04720 0.05565 0.06126 0.06617 0.07077 0.07411 0.07767 0.08363 0.09258 0.11489 0.12608 0.13806 0.14875 0.16262 0.16717 0.18729 0.19143 0.20473 0.21308 0.22771 0.23610 0.24383 0.25260 0.26343 0.26700 0.27891 0.28362 0.29470 0.29810 0.32064 0.32584 0.32738 0.33261 0.34052 0.34368 0.34657 0.35550 0.35958 0.36820 0.37012 0.37326 0.38193 0.39309 0.39883 0.40247 0.41113 0.43055 0.44271 0.44294 0.44805 0.45439 0.46084 0.46871 0.47270 0.49015 0.50206 0.51171 0.52052 0.54544 0.55541 0.57326 0.58642 0.60247 0.61274 0.63820 0.66111 0.66942 0.67689 0.71876 0.72929 0.73637 0.74276 0.75914 0.76562 0.78851 0.79000 0.81776 0.82773 0.83520 0.86301 0.87287 0.90275 0.93679 0.94546 0.96383 0.97511 0.99373 1.01357 1.02738 1.04271 1.07619 1.09228 1.10139 1.11388 1.15171 1.16949 1.17129 1.23448 1.25884 1.27765 1.34118 1.35093 1.41463 1.67451 1.74067 1.77783 12.88759 13.68352 13.90287 22.20431 22.36449 22.46938 22.51776 22.52074 22.54003 22.55720 22.62272 22.66971 22.69096 22.71538 22.75623 22.75788 41.48051 41.51600 41.57745 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 I I I O O O C C C C C C C C C C C C C H H H H H 0.219957 0.170945 0.156812 -0.260679 -0.374006 -0.214960 0.435767 0.447383 0.367972 0.390399 -0.450883 -0.359723 -0.723946 -0.365789 -0.750413 0.618114 -0.621932 -0.324555 0.253505 0.267593 0.260972 0.241863 0.262395 0.353209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I I O O O C C C C C C C C C C C C C 0.219957 0.170945 0.156812 -0.260679 -0.020797 -0.214960 0.435767 0.447383 0.367972 0.390399 -0.183290 -0.098750 -0.723946 -0.123927 -0.750413 0.618114 -0.621932 -0.062160 0.253505 0.00000 -3.41460845e+00 1.19445552e+00 -1.55139100e-04 4.79411650e+02 2.13015681e+01 2.74099212e+02 1.17136961e-02 1.00952049e-02 6.79167739e+01 -6.4010 -3.1955 -0.0002 0.0003 0.0006 3.8283 19.1552 46.5173 52.8173 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 19.1429 46.5131 52.8173 73.4045 94.5079 94.8003 97.4743 126.8627 179.2272 201.6514 206.2866 242.2489 243.1556 262.4858 299.1707 331.8430 343.3461 395.7940 419.6060 456.7569 474.2261 503.0284 506.8463 520.1420 554.3797 584.4566 611.7415 625.4582 650.8475 664.4793 732.3626 751.5606 762.4417 770.8800 826.6084 860.6885 879.8352 885.2878 919.3942 943.0236 978.7730 1005.8232 1087.3772 1136.0277 1169.8423 1185.9768 1210.1014 1230.9265 1261.5392 1298.0119 1368.1069 1384.3421 1395.8442 1415.5570 1447.9268 1508.2037 1526.6368 1543.8674 1580.2349 1594.7979 1634.9564 3132.1489 3142.8892 3165.5798 3168.4192 3439.6201 23.5450 11.7485 70.2111 10.2687 38.0438 29.3353 6.8002 8.0931 23.6083 16.1191 5.7800 10.9972 7.3841 8.7508 6.6350 7.1775 9.1307 8.9609 4.2821 1.1258 7.9052 4.6796 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