Gaussian 09 GINC-KIMIK2031 CBGUSER 000228709 EM64L-G09RevD.01 6-Jan-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 295.0096699999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17316.inp" -scrdir="/scratch/" chk=000228709.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 000228709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 5 7 6 13 13 6 15 16 17 18 8 9 10 19 11 20 12 21 12 22 23 14 24 25 2.1332 1.4582 1.3791 1.4556 1.3808 1.2061 1.5265 1.1046 1.1038 1.1122 1.1036 1.399 1.4107 1.4008 1.0837 1.3906 1.0867 1.3953 1.0902 1.4039 1.0902 1.0867 1.4901 1.1072 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 6 6 15 3 3 3 5 5 17 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 4 1 1 1 13 13 24 2 3 5 5 5 5 5 5 6 6 6 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 14 14 14 7 13 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 4 14 14 13 24 25 24 25 25 118.1198 117.6667 102.6178 109.2618 108.9166 112.1985 113.0173 110.466 110.5203 101.4798 108.9167 111.5788 112.8742 110.8644 125.3974 112.5011 122.1015 118.0966 122.0049 119.8984 118.3765 119.6341 121.9894 120.8602 119.2109 119.9289 120.5872 119.7033 119.7095 119.9779 120.2048 119.8174 122.0379 108.2805 129.626 109.986 107.7896 107.4518 111.0716 112.2617 108.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 13 13 13 6 6 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 3 3 3 4 4 4 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 5 5 7 7 6 6 6 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 15 16 8 9 5 17 18 4 14 3 17 18 3 17 18 3 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 1 24 25 1 24 25 -179.3498 -60.1176 60.6319 -0.3464 179.711 75.687 -165.8411 -48.855 -5.3824 177.0871 119.0504 6.93 -118.6998 1.8917 -110.2287 124.1414 -123.817 124.0626 -1.5673 -179.9237 0.0135 0.0137 179.9509 179.9362 -0.1077 -0.0086 179.9475 -0.0117 179.9724 -179.9503 0.0339 0.0013 179.996 -179.9537 0.041 0.0049 179.994 -179.9792 0.01 0.0005 -179.9887 -179.9943 0.0165 -98.4178 142.3383 21.1664 84.3003 -34.9436 -156.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5039 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 9.45D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00192 0.00378 0.00686 0.01732 0.02023 0.02040 0.02080 0.02091 0.02102 0.02109 0.02125 0.02153 0.02216 0.02231 0.04224 0.04611 0.05318 0.05845 0.05912 0.06361 0.07621 0.10673 0.11082 0.12980 0.13503 0.14085 0.15056 0.15922 0.15966 0.16000 0.16012 0.16024 0.16114 0.19979 0.21845 0.22013 0.22068 0.23296 0.23690 0.23992 0.24730 0.25915 0.29605 0.30647 0.31099 0.31766 0.32539 0.32878 0.33013 0.33076 0.33279 0.33455 0.34564 0.34795 0.34936 0.35156 0.35261 0.35816 0.39125 0.41230 0.42075 0.44981 0.45887 0.45954 0.47193 0.49509 0.52029 0.93339 RFO step: Lambda=-1.15122339D-08. 1 2 0.00034435 0.00000015 0.00000005 0.00000002 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 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 4.18901 2.77225 2.66226 2.81429 2.64117 2.36358 2.89716 2.09545 2.09215 2.07852 2.08432 2.67604 2.67686 2.67425 2.06762 2.66170 2.06803 2.66760 2.07087 2.67818 2.07049 2.06902 2.85514 2.07322 2.07448 2.05565 2.03148 1.82346 1.92961 1.93390 1.92680 1.93400 1.91469 1.92057 1.82559 1.91302 1.93303 1.93490 1.93381 2.16885 2.00970 2.10463 2.07862 2.11717 2.08738 2.08686 2.07349 2.12283 2.10923 2.07922 2.09473 2.10388 2.08354 2.09576 2.08314 2.10007 2.09997 2.16420 1.92312 2.19586 1.92279 1.83393 1.83677 1.93368 1.95913 1.97052 3.13712 -1.07316 1.05353 -0.00390 3.13638 1.47975 -2.72651 -0.65242 -0.08570 3.06117 2.97289 0.96298 -1.19114 0.89808 -1.11184 3.01723 -1.22677 3.04650 0.89238 3.14056 -0.00426 0.00034 3.13871 -3.14025 0.00218 0.00009 -3.14067 -0.00072 3.14001 -3.13914 0.00159 -0.00016 -3.14121 3.14057 -0.00048 0.00065 3.14109 -3.14007 0.00037 -0.00021 -3.14065 3.14084 0.00040 -1.53627 2.72512 0.50444 1.61072 -0.41107 -2.63176 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 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 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00011 0.00004 0.00000 -0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00007 -0.00007 0.00001 -0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00011 -0.00002 0.00002 0.00000 -0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00017 0.00004 0.00001 -0.00010 -0.00011 0.00001 0.00052 0.00055 0.00050 -0.00006 -0.00007 -0.00038 -0.00033 -0.00036 0.00018 0.00025 0.00005 0.00001 0.00009 0.00005 0.00001 0.00009 0.00001 -0.00004 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00048 0.00038 0.00053 0.00054 0.00045 0.00060 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00001 0.00013 -0.00006 -0.00005 0.00004 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00002 0.00017 0.00011 -0.00033 -0.00026 -0.00015 -0.00007 -0.00010 -0.00019 -0.00018 0.00028 0.00025 0.00025 0.00021 0.00018 0.00018 0.00023 0.00020 0.00020 0.00002 -0.00008 -0.00005 -0.00016 -0.00003 -0.00001 0.00004 0.00005 0.00002 -0.00001 0.00013 0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00017 0.00013 0.00015 0.00018 0.00014 0.00016 -0.00011 0.00005 0.00003 -0.00006 -0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00006 0.00016 -0.00003 -0.00005 0.00015 -0.00004 0.00000 0.00006 -0.00013 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00020 0.00006 -0.00003 -0.00010 -0.00008 -0.00002 0.00054 0.00072 0.00061 -0.00039 -0.00033 -0.00052 -0.00040 -0.00046 0.00000 0.00007 0.00033 0.00025 0.00034 0.00026 0.00018 0.00027 0.00023 0.00016 0.00025 -0.00001 -0.00010 -0.00007 -0.00016 0.00000 0.00001 0.00006 0.00006 0.00003 0.00001 0.00012 0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00065 0.00051 0.00068 0.00072 0.00058 0.00076 4.18890 2.77230 2.66229 2.81424 2.64111 2.36360 2.89715 2.09543 2.09218 2.07852 2.08433 2.67604 2.67685 2.67425 2.06763 2.66171 2.06803 2.66761 2.07087 2.67818 2.07049 2.06902 2.85517 2.07321 2.07449 2.05555 2.03147 1.82346 1.92961 1.93384 1.92696 1.93397 1.91463 1.92072 1.82555 1.91302 1.93309 1.93477 1.93378 2.16882 2.00972 2.10464 2.07862 2.11718 2.08738 2.08686 2.07351 2.12281 2.10924 2.07921 2.09474 2.10388 2.08353 2.09578 2.08314 2.10007 2.09997 2.16416 1.92319 2.19582 1.92299 1.83399 1.83674 1.93359 1.95904 1.97050 3.13766 -1.07244 1.05414 -0.00429 3.13605 1.47923 -2.72691 -0.65288 -0.08570 3.06124 2.97322 0.96323 -1.19080 0.89833 -1.11166 3.01750 -1.22654 3.04666 0.89263 3.14055 -0.00436 0.00027 3.13854 -3.14025 0.00219 0.00015 -3.14060 -0.00069 3.14002 -3.13902 0.00169 -0.00016 -3.14121 3.14056 -0.00048 0.00067 3.14110 -3.14002 0.00041 -0.00024 -3.14067 3.14080 0.00037 -1.53562 2.72563 0.50512 1.61144 -0.41049 -2.63100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001451 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.105130e-08 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 5 7 6 13 13 6 15 16 17 18 8 9 10 19 11 20 12 21 12 22 23 14 24 25 2.2167 1.467 1.4088 1.4893 1.3976 1.2508 1.5331 1.1089 1.1071 1.0999 1.103 1.4161 1.4165 1.4152 1.0941 1.4085 1.0944 1.4116 1.0959 1.4172 1.0957 1.0949 1.5109 1.0971 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 2 2 2 6 6 15 3 3 3 5 5 17 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 4 1 1 1 13 13 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 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0.0|-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 7 7 7 5 5 13 13 13 6 6 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 3 3 3 4 4 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 5 5 5 7 7 6 6 6 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 15 16 8 9 5 17 18 4 14 3 17 18 3 17 18 3 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 1 24 25 1 24 179.7436 -61.4876 60.3629 -0.2235 179.7014 84.7834 -156.2176 -37.3806 -4.9104 175.3919 170.3341 55.1744 -68.2475 51.4559 -63.7037 172.8744 -70.2889 174.5514 51.1295 179.9407 -0.2444 0.0197 179.8346 -179.9229 0.1251 0.005 -179.947 -0.0411 179.9093 -179.8592 0.0912 -0.009 -179.9779 179.9417 -0.0272 0.0374 179.9712 -179.9126 0.0212 -0.012 -179.9458 179.9567 0.0229 -88.0217 156.138 28.9021 92.2874 -23.5529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0096699999999 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-0.00620 0.03227 0.02981 -0.00988 0.02094 -0.01370 -0.07715 -0.00611 0.00914 -0.03583 -0.03061 -0.07643 0.00013 -0.02027 0.02522 -0.00680 0.02010 0.02855 -0.03088 -0.01525 0.14661 0.00143 0.00525 -0.05078 -0.01209 -0.18127 -0.03670 0.02331 0.07374 -0.39099 0.14158 -0.27901 -0.18163 0.19492 -0.07392 0.38178 0.11803 1.64345 0.30266 -1.10532 -0.04288 0.08176 -0.00352 -0.20336 -0.45939 -0.33556 -0.05927 -0.11664 -0.27851 0.22739 -1.00417 -0.71269 -0.27312 0.66189 -0.19347 0.94637 0.03375 -0.07795 -0.57277 -0.23311 -0.12123 -0.18572 0.36653 -0.01459 0.10547 -0.02914 0.52951 0.28390 0.02985 0.11420 -0.06315 0.01411 0.12671 0.07339 0.35997 -0.20235 -0.10658 0.20305 -0.28263 0.42566 0.07323 0.06550 0.21627 -0.16938 -0.12804 -0.04136 -0.09356 -0.69280 0.21130 -0.04150 0.04030 0.12515 -0.32187 -0.19867 -0.07710 0.31867 0.38087 -0.12174 0.20481 0.54968 0.81969 -0.00450 -0.47831 -0.99832 1.07080 0.09466 0.27623 -1.93120 0.15666 -0.63112 0.05317 0.61719 -0.08851 0.35493 0.32523 -0.68222 0.18023 0.04088 0.10188 -0.26465 0.00547 -0.12439 -0.00514 -0.09785 -0.02591 -0.00101 0.00070 -0.11379 -0.03104 0.00170 0.00270 0.00112 -0.04760 0.00464 -0.00253 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 25 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|25 H 1S|2S 1.03556 0.95632 0.78273 0.99154 1.05967 0.42198 0.71710 0.82475 0.02566 0.02658 0.02683 1.13230 0.85934 0.94443 0.89741 0.99704 1.18685 1.26357 0.18216 0.38990 0.42872 1.13236 0.85932 0.95157 0.87328 1.10054 1.13562 1.20320 0.28108 0.30775 0.39030 1.13245 0.85921 0.97471 0.83777 1.19535 1.14021 1.07483 0.38307 0.36871 0.21792 1.17439 0.81413 0.75158 0.61717 0.78510 0.88440 0.93099 0.04051 0.09832 0.16966 1.17440 0.81409 0.75078 0.63500 0.79104 0.88868 0.91732 0.05901 0.13373 0.16568 1.17443 0.81403 0.78099 0.26726 0.78835 0.91875 0.84489 -0.05500 -0.03411 0.12764 1.17428 0.81417 0.74766 0.50429 0.93043 0.89352 0.83694 0.08859 0.12556 0.25877 1.17432 0.81410 0.75112 0.53303 0.91128 0.91592 0.81426 0.05992 0.19559 0.21975 1.17439 0.81411 0.75548 0.52050 0.90746 0.91621 0.79311 -0.00574 0.14843 0.19511 1.17440 0.81415 0.75796 0.50112 0.92182 0.90262 0.79276 0.05950 0.05065 0.21930 1.17436 0.81418 0.75278 0.51404 0.93044 0.89274 0.80796 0.15169 0.03075 0.19267 1.17456 0.81406 0.80951 0.17002 0.82876 0.78557 0.86961 0.04841 0.09703 0.06021 1.17429 0.81423 0.71257 0.90671 0.79510 0.93114 0.93656 0.12345 0.26720 0.24389 0.51296 0.25640 0.51423 0.25058 0.50430 0.23900 0.51146 0.25179 0.52043 0.22452 0.51502 0.22835 0.51879 0.25344 0.51888 0.25026 0.51955 0.24835 0.50033 0.19006 0.49948 0.17759 0.7382 -0.5577 -0.8487 1.2555 -97.2597 -91.4848 -100.3487 -1.1581 3.6181 2.2075 -0.8953 4.8796 -3.9843 -1.1581 3.6181 2.2075 306.0832 26.0042 -3.8102 88.2948 10.6013 -29.3021 88.3179 17.1184 -3.5238 -28.3946 -8690.9348 -478.2889 -335.0321 -167.8140 -3.4390 -41.5846 31.2755 116.3557 53.4376 -1514.7887 -1627.7970 -141.7048 35.8104 41.7073 -15.9060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0096699999999 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.220813 0.000000 3.669546 3.701657 0.000000 3.816945 4.420817 2.339405 0.000000 6.060958 1.467010 2.476520 3.281268 0.000000 4.876823 2.372137 1.489260 2.776892 1.533112 0.000000 8.480412 1.408809 4.910548 5.429858 2.462391 3.707028 0.000000 8.842419 2.497324 5.297037 5.643189 2.892686 4.387606 1.416101 0.000000 9.594028 2.384821 6.080879 6.602657 3.730643 4.742149 1.416531 2.460347 0.000000 10.236697 3.762900 6.705507 6.959045 4.306825 5.792044 2.440696 1.415152 2.825095 0.000000 10.883026 3.687439 7.331888 7.748213 4.902012 6.059192 2.441223 2.832150 1.408508 2.441876 0.000000 11.181814 4.233470 7.609352 7.912162 5.143007 6.509794 2.827763 2.458486 2.453840 1.411633 1.417233 0.000000 3.083183 4.499750 1.397646 1.250751 3.203473 2.453975 5.609882 5.834513 6.833319 7.208440 8.028519 8.200656 0.000000 2.216729 5.882470 2.386115 2.461433 4.517400 3.771428 6.958677 7.057364 8.225953 8.403142 9.394826 9.482426 1.510874 0.000000 6.294711 2.127015 2.670214 3.895735 1.108865 2.182895 2.776927 2.875252 4.089003 4.226972 5.121629 5.187099 3.544209 4.602785 0.000000 6.105600 2.128748 2.826599 2.793872 1.107120 2.186818 2.771897 2.859558 4.090134 4.213218 5.120114 5.179586 3.055829 4.395732 1.811935 0.000000 5.231576 2.578600 2.062381 3.792170 2.180674 1.099905 3.932116 4.787991 4.774280 6.143865 6.129191 6.721645 3.292540 4.411448 2.554222 3.100470 0.000000 4.859090 2.692758 2.130005 2.507404 2.184343 1.102976 4.023016 4.819249 4.910528 6.182794 6.249762 6.801106 2.594944 4.020822 3.100875 2.484617 1.813267 0.000000 8.194389 2.787288 4.750352 5.036462 2.587534 4.114769 2.193767 1.094138 3.458337 2.174701 3.926201 3.443708 5.168961 6.276160 2.386445 2.359269 4.659979 4.641552 0.000000 9.532771 2.562050 6.151390 6.757504 4.026228 4.715388 2.167462 3.441303 1.094353 3.919199 2.190478 3.454993 6.969215 8.388359 4.511938 4.517901 4.587408 4.761994 4.350786 0.000000 10.673066 4.659816 7.230939 7.383727 4.959613 6.486767 3.430953 2.171041 3.920937 1.095855 3.437652 2.177488 7.630086 8.715125 4.750383 4.732496 6.913183 6.923838 2.489036 5.014986 0.000000 11.757321 4.551751 8.243226 8.671536 5.861886 6.908291 3.431941 3.927795 2.167602 3.436973 1.095656 2.183001 8.970858 10.362853 6.120459 6.121441 6.890654 7.030932 5.021856 2.520011 4.346839 0.000000 12.243021 5.328035 8.676376 8.928400 6.216001 7.599955 3.922641 3.449980 3.445433 2.179955 2.184939 1.094878 9.241046 10.501188 6.215604 6.207538 7.809197 7.886136 4.345293 4.362954 2.512696 2.519078 0.000000 2.717108 6.521282 3.303104 2.664935 5.128969 4.580885 7.488497 7.440353 8.794547 8.724111 9.892194 9.870110 2.159436 1.097098 5.232353 4.787252 5.344806 4.731094 6.585137 9.035374 8.934344 10.888029 10.849768 0.000000 2.719974 6.015237 2.494392 3.305624 4.620737 3.974372 7.045028 7.076764 8.337179 8.401953 9.476252 9.514183 2.178042 1.097768 4.449343 4.658890 4.444869 4.484068 6.258929 8.539703 8.672548 10.460285 10.518804 1.829235 0.000000 2.3686398 0.0986108 0.0965796 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5006 LenP2D= 16690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 9.93D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -623.724879260543 -623.707754365635 0.017124894908 -623.861014560009 -0.153260194373 -623.898026427728 -0.037011867720 -623.955608070053 -0.057581642325 -623.957477222107 -0.001869152054 -623.957679448168 -0.000202226061 -623.957775478675 -0.000096030507 -623.957778690604 -0.000003211929 -623.957778931347 -0.000000240743 -623.957778972217 -0.000000040870 -623.957778974883 -0.000000002666 -623.957778975330 -0.000000000447 -623.957778975365 -0.000000000035 -623.957778975358 0.000000000007 -623.957778975 15 6.137592024834e+02 -3.047728283403e+03 1.012393870784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 939524096 MDV= 850092173 LenX= 850092173 LenY= 850065163 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.90430902e-01 -2.19407428e-01 -3.33887938e-01 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 53 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018467923 0.008324441 0.003308330 -0.008076927 0.005343570 -0.000932512 -0.010005666 0.007772576 -0.019740299 0.006803325 -0.028965870 0.064597721 0.005758059 0.009241983 0.001093666 -0.003442357 0.007874594 0.001563579 0.002424260 0.011293692 -0.005151427 -0.002392597 -0.002617173 0.001696065 0.001059079 -0.002082693 0.000642378 0.003045502 -0.010014450 0.003570165 0.009069579 0.006048599 -0.005204795 0.010066384 -0.003018371 -0.001443013 0.001249753 0.020286291 -0.050219090 0.003335926 -0.022040273 -0.019316727 -0.003390182 -0.002136269 0.001362241 -0.002942557 -0.002869953 0.001973779 0.004692656 -0.006142158 0.008388480 0.001313621 -0.000051119 0.000998839 -0.005114267 -0.003625561 0.003092849 -0.002551232 0.003776867 -0.000951096 0.001089457 -0.003536477 0.001277968 0.002684248 0.002286671 -0.001769960 0.005302487 -0.002163942 -0.000503041 -0.001233105 0.004824848 0.003683304 -0.000277523 0.002190180 0.007982596 0.064597721 0.012165827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.971596188842 -623.971608587122 -0.000012398280 -623.971608631760 -0.000000044638 -623.971608651160 -0.000000019399 -623.971608674333 -0.000000023173 -623.971608677292 -0.000000002959 -623.971608677405 -0.000000000113 -623.971608677406 -0.000000000001 -623.971608677425 -0.000000000019 -623.971608677 9 6.130564068347e+02 -3.017324221081e+03 9.976067301819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 939524096 MDV= 850092173 LenX= 850092173 LenY= 850065163 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= 13366 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 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 -18.829029 -18.800462 -18.784424 -10.055985 -9.972330 -9.971975 -9.969773 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0.629990 0.646583 0.659329 0.684260 0.696093 0.711501 0.747088 0.768382 0.797645 0.806909 0.834485 0.838495 0.876365 0.894577 0.902807 0.909512 0.936334 0.942765 0.974561 0.981362 0.988951 1.028631 1.047052 1.075858 1.085651 1.110869 1.151929 1.165300 1.171921 1.187034 1.279562 1.298083 1.313085 1.484321 1.615730 1.680521 1.784593 12.117489 22.269681 22.335133 22.473091 22.524375 22.549862 22.555637 22.583690 22.626628 22.666552 22.765653 41.476656 41.499194 41.553603 29.116014 29.116175 29.117052 15.957943 15.957862 15.956883 15.957330 15.958171 15.956115 15.954895 15.956484 15.954795 15.956261 2.485300 2.525417 2.820813 1.537508 1.459880 1.493113 1.603690 1.676492 1.091912 1.451784 1.502725 1.577439 1.618328 1.420387 1.283346 1.375417 1.455379 1.482073 1.579892 1.416160 1.481524 1.459263 1.372357 1.311622 1.439558 1.319671 1.359690 1.504650 1.602266 1.769326 1.971007 1.618175 2.165713 1.875394 0.615097 1.098402 1.133458 1.657995 1.511037 1.376719 1.866563 1.577699 2.233386 0.397333 0.262841 0.637288 1.560129 1.464669 1.637290 1.740210 1.573422 1.191249 1.185485 1.226607 1.166735 1.425034 1.365663 1.292506 1.710791 1.653568 2.111978 1.583753 1.689419 1.068659 1.295193 1.348043 1.173618 1.419914 1.355589 1.399651 1.281007 1.293614 1.365787 1.768121 1.659306 1.533770 1.882993 1.872249 1.881911 1.662217 1.683061 1.576086 1.765814 1.849762 1.865064 1.598039 1.902141 2.126999 2.117421 2.157464 2.224793 1.767846 2.010614 2.525674 2.117245 2.352118 2.247163 3.285469 2.090341 2.339599 2.036122 2.192597 1.912534 2.054343 2.914091 1.523217 2.103429 2.189679 2.711453 2.614725 2.561096 2.763040 2.728836 2.902956 2.880403 2.886886 2.723964 2.841127 2.932223 2.820634 2.797803 2.908220 2.633875 2.586376 2.734321 2.789908 2.708717 2.606706 2.856782 2.705775 2.811255 2.851446 2.948159 5.177434 5.027832 5.369822 2.771577 57.408682 57.381974 57.408276 57.405505 57.405898 57.375794 57.380872 57.392511 57.395691 57.381269 105.847743 105.846113 105.841823 6.130564068347D+02 PT4378.700S Sat Jan 6 12:00:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O C C C C C C C C C C H H H H H H H H H H H 0.131290 -0.281722 -0.235007 -0.184241 -0.266250 -0.329737 0.372764 -0.374199 -0.389293 -0.219070 -0.194283 -0.261607 0.342247 -0.905131 0.230642 0.235188 0.256695 0.236754 0.255053 0.256633 0.227768 0.230866 0.232093 0.309606 0.322939 0.00000 -9.97197 -9.96977 -9.96879 -9.91250 -9.91132 -9.91100 -9.90674 -9.90455 -1.03077 -0.97685 -0.95409 -0.77848 -0.74300 -0.71157 -0.68143 -0.66684 -0.62992 -0.60054 -0.55436 -0.53865 -0.52318 -0.48796 -0.47657 -0.45027 -0.44422 -0.43233 -0.42444 -0.41556 -0.40099 -0.39650 -0.38451 -0.37687 -0.37121 -0.33979 -0.33364 -0.32758 -0.31949 -0.31678 -0.29125 -0.28228 -0.27765 -0.25659 -0.24077 -0.23995 -0.23069 -0.19931 -0.11774 -0.04196 -0.03904 -0.02994 0.00928 0.03538 0.03949 0.04854 0.07679 0.08880 0.09421 0.09953 0.10863 0.11713 0.13011 0.13292 0.13931 0.14471 0.14545 0.15584 0.16307 0.16360 0.17845 0.18941 0.20702 0.21529 0.22372 0.24899 0.25523 0.25651 0.26351 0.26966 0.27274 0.29129 0.29409 0.30391 0.30771 0.33121 0.33643 0.35134 0.35672 0.36174 0.36803 0.37155 0.38502 0.39682 0.39879 0.40323 0.42309 0.43415 0.43602 0.45010 0.46086 0.47732 0.48653 0.49042 0.54301 0.59590 0.59924 0.61687 0.62868 0.62999 0.64658 0.65933 0.68426 0.69609 0.71150 0.74709 0.76838 0.79764 0.80691 0.83448 0.83850 0.87636 0.89458 0.90281 0.90951 0.93633 0.94276 0.97456 0.98136 0.98895 1.02863 1.04705 1.07586 1.08565 1.11087 1.15193 1.16530 1.17192 1.18703 1.27956 1.29808 1.31309 1.48432 1.61573 1.68052 1.78459 12.11749 22.26968 22.33513 22.47309 22.52437 22.54986 22.55564 22.58369 22.62663 22.66655 22.76565 41.47666 41.49919 41.55360 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 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 -18.82903 -18.80046 -18.78442 -10.05598 -9.97233 -9.97197 -9.96977 -9.96879 -9.91250 -9.91132 -9.91100 -9.90674 -9.90455 -1.03077 -0.97685 -0.95409 -0.77848 -0.74300 -0.71157 -0.68143 -0.66684 -0.62992 -0.60054 -0.55436 -0.53865 -0.52318 -0.48796 -0.47657 -0.45027 -0.44422 -0.43233 -0.42444 -0.41556 -0.40099 -0.39650 -0.38451 -0.37687 -0.37121 -0.33979 -0.33364 -0.32758 -0.31949 -0.31678 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-0.04064 0.10640 -1.58347 -1.07887 -0.61536 -0.53564 0.03046 -0.18195 0.82417 0.30318 0.28522 0.41307 0.08999 0.08714 -0.16492 0.04370 -0.08657 -0.01300 -0.09219 -0.02612 0.00049 0.00930 -0.11115 -0.01154 0.00298 -0.00119 0.00290 -0.04025 0.00525 -0.00008 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 25 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|25 H 1S|2S 1.03740 0.95490 0.83647 0.90560 1.07539 0.54049 0.61645 0.85221 0.02607 0.02348 0.03075 1.13232 0.85937 0.94284 0.90861 0.95731 1.15732 1.31788 0.16659 0.37097 0.46697 1.13242 0.85928 0.95400 0.89133 1.08585 1.15812 1.16686 0.28898 0.36237 0.34399 1.13255 0.85913 0.97884 0.85983 1.20877 1.09091 1.07008 0.38455 0.38945 0.24298 1.17439 0.81418 0.74760 0.61907 0.75427 0.86060 0.98048 0.01689 0.11117 0.19888 1.17442 0.81408 0.74898 0.64575 0.72478 0.86228 0.99659 0.03709 0.11756 0.20418 1.17448 0.81406 0.77898 0.29017 0.78192 0.93341 0.81113 -0.07045 -0.07475 0.19759 1.17432 0.81419 0.74799 0.51986 0.93301 0.90190 0.80240 0.07540 0.09289 0.28454 1.17435 0.81413 0.75055 0.54380 0.90662 0.93549 0.78454 0.03686 0.17793 0.24758 1.17443 0.81413 0.75522 0.53298 0.90791 0.94026 0.75130 -0.02661 0.12809 0.24292 1.17443 0.81417 0.75769 0.51381 0.92510 0.92472 0.74969 0.06585 0.02302 0.24676 1.17439 0.81421 0.75293 0.52690 0.93247 0.90611 0.77260 0.13415 -0.01073 0.25173 1.17466 0.81408 0.81067 0.20109 0.84943 0.76649 0.82006 0.02084 0.13875 0.03995 1.17437 0.81421 0.71866 0.89593 0.78812 0.85553 0.98175 0.12177 0.21302 0.29949 0.51200 0.27107 0.51193 0.24197 0.51221 0.23851 0.50804 0.24137 0.51657 0.23783 0.51176 0.23790 0.51596 0.25930 0.51581 0.25532 0.51558 0.25528 0.50330 0.18284 0.50378 0.18439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O C C C C C C C C C C H H H H H H H H H H H 0.100782 -0.280170 -0.243203 -0.217094 -0.277510 -0.325694 0.363464 -0.346501 -0.371869 -0.220628 -0.195242 -0.254764 0.363990 -0.862844 0.216925 0.246096 0.249282 0.250589 0.245602 0.250348 0.224735 0.228869 0.229142 0.313865 0.311829 0.00000 2.18916342e-01 -5.80794498e-01 -6.83987734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5564 -1.4762 -1.7385 2.3476 -93.6648 -87.9154 -106.0481 2.9530 4.3914 1.8468 2.2113 7.9607 -10.1720 2.9530 4.3914 1.8468 318.6075 -0.7647 -44.2353 81.7468 -5.7452 -17.6366 88.2209 4.9075 -10.9175 -3.4596 -9211.9696 -493.3536 -300.7774 3.4756 262.5936 48.4676 14.2146 292.8893 21.9323 -1515.8834 -1782.7082 -139.1455 30.8313 75.8317 15.1088 0 -623.9716087 3.877E-9 9.333E-6 1.6440428,5.9185725,-7.5626153,2.1955117,3.2649048,1.3730321 C01 [X(C10H11I1O3)] 0.2189163 -0.5807945 -0.6839877 @ 0.000003054 -0.000006292 -0.000002450 -0.000000783 0.000018513 0.000010369 0.000002554 0.000011989 0.000020200 0.000012789 -0.000001904 0.000013416 -0.000016821 0.000006100 -0.000021466 -0.000010961 -0.000022882 -0.000008287 0.000018475 -0.000008039 -0.000004656 -0.000006663 0.000001609 -0.000005267 -0.000012574 0.000000781 0.000000861 -0.000002590 -0.000002173 -0.000003321 0.000008314 -0.000007474 -0.000000690 0.000002805 0.000002599 0.000000136 0.000007131 0.000004331 -0.000034538 -0.000021088 0.000016901 0.000010286 0.000010603 -0.000004554 0.000011899 -0.000001109 -0.000006496 0.000006916 -0.000006025 0.000002644 0.000004653 0.000008262 -0.000001343 0.000006827 -0.000003011 -0.000002006 0.000001864 0.000004175 -0.000001440 0.000003757 -0.000001748 -0.000001870 -0.000004618 -0.000000298 -0.000000806 0.000001429 -0.000000482 -0.000003029 -0.000004092 0.000005136 0.000000834 -0.000000872 0.000000858 0.000004006 -0.000002358 295.0096699999999 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000228709 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0096699999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18636.inp" -scrdir="/scratch/" chk=000228709-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 000228709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000091 0.000029 0.143359 0.034340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.6894795549 163 375 163 51 51 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0096699999999 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.220812 0.000000 3.669546 3.701656 0.000000 3.816946 4.420817 2.339404 0.000000 6.060957 1.467010 2.476520 3.281267 0.000000 4.876823 2.372137 1.489260 2.776891 1.533112 0.000000 8.480412 1.408809 4.910547 5.429857 2.462391 3.707029 0.000000 8.842419 2.497324 5.297036 5.643188 2.892687 4.387606 1.416100 0.000000 9.594029 2.384822 6.080879 6.602657 3.730644 4.742150 1.416532 2.460347 0.000000 10.236697 3.762900 6.705507 6.959045 4.306825 5.792044 2.440696 1.415152 2.825094 0.000000 10.883026 3.687440 7.331888 7.748213 4.902013 6.059193 2.441223 2.832150 1.408508 2.441876 0.000000 11.181813 4.233470 7.609352 7.912161 5.143007 6.509794 2.827763 2.458486 2.453840 1.411633 1.417233 0.000000 3.083183 4.499750 1.397646 1.250751 3.203473 2.453975 5.609882 5.834513 6.833320 7.208440 8.028519 8.200656 0.000000 2.216730 5.882469 2.386115 2.461433 4.517399 3.771428 6.958677 7.057364 8.225953 8.403142 9.394826 9.482425 1.510874 0.000000 6.294711 2.127015 2.670214 3.895735 1.108865 2.182896 2.776927 2.875252 4.089003 4.226971 5.121629 5.187098 3.544210 4.602785 0.000000 6.105600 2.128748 2.826599 2.793872 1.107120 2.186819 2.771897 2.859558 4.090135 4.213219 5.120114 5.179586 3.055829 4.395731 1.811935 0.000000 5.231576 2.578600 2.062382 3.792170 2.180673 1.099906 3.932116 4.787990 4.774280 6.143865 6.129191 6.721644 3.292541 4.411448 2.554222 3.100470 0.000000 4.859090 2.692757 2.130005 2.507404 2.184343 1.102976 4.023016 4.819249 4.910528 6.182794 6.249763 6.801106 2.594945 4.020822 3.100876 2.484617 1.813267 0.000000 8.194389 2.787288 4.750351 5.036462 2.587534 4.114770 2.193767 1.094138 3.458336 2.174701 3.926201 3.443707 5.168961 6.276160 2.386445 2.359269 4.659978 4.641552 0.000000 9.532771 2.562050 6.151390 6.757504 4.026228 4.715388 2.167462 3.441302 1.094353 3.919199 2.190477 3.454992 6.969215 8.388359 4.511938 4.517901 4.587408 4.761994 4.350785 0.000000 10.673066 4.659816 7.230939 7.383726 4.959614 6.486768 3.430953 2.171041 3.920937 1.095855 3.437653 2.177487 7.630086 8.715125 4.750382 4.732496 6.913183 6.923838 2.489036 5.014986 0.000000 11.757322 4.551752 8.243226 8.671536 5.861886 6.908291 3.431941 3.927794 2.167602 3.436974 1.095656 2.183002 8.970859 10.362854 6.120459 6.121441 6.890654 7.030932 5.021856 2.520011 4.346839 0.000000 12.243021 5.328035 8.676376 8.928400 6.216001 7.599956 3.922641 3.449980 3.445432 2.179956 2.184939 1.094879 9.241046 10.501188 6.215604 6.207539 7.809197 7.886136 4.345293 4.362953 2.512697 2.519077 0.000000 2.717108 6.521282 3.303104 2.664935 5.128968 4.580885 7.488497 7.440354 8.794547 8.724111 9.892194 9.870110 2.159436 1.097098 5.232354 4.787252 5.344806 4.731094 6.585137 9.035374 8.934345 10.888029 10.849768 0.000000 2.719973 6.015237 2.494393 3.305624 4.620737 3.974372 7.045028 7.076764 8.337180 8.401953 9.476253 9.514183 2.178042 1.097767 4.449344 4.658889 4.444870 4.484068 6.258930 8.539703 8.672548 10.460286 10.518805 1.829234 0.000000 C10H11IO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0096699999999 AuxInfo=1/0/N:12,10,11,8,9,5,6,14,7,13,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25IOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s7;s8;s9;s10s11;s3s4;s1s13;s5;s5;s6;s6;s8;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3686397 0.0986108 0.0965796 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= 5565 NPrTT= 28042 LenC2= 5006 LenP2D= 16690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 9.93D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -623.744036382998 -623.664198467790 0.079837915209 -623.850591159518 -0.186392691729 -623.907915988246 -0.057324828728 -623.966662322980 -0.058746334734 -623.970950250188 -0.004287927208 -623.971421419184 -0.000471168996 -623.971545353943 -0.000123934759 -623.971552035755 -0.000006681812 -623.971552554409 -0.000000518654 -623.971552629908 -0.000000075499 -623.971552633459 -0.000000003551 -623.971552634270 -0.000000000811 -623.971552634332 -0.000000000062 -623.971552634348 -0.000000000016 -623.971552634 15 6.130566115216e+02 -3.017324610445e+03 9.976069667338e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=91637582. IVT= 100531 IEndB= 100531 NGot= 939524096 MDV= 850091905 LenX= 850091905 LenY= 850064895 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523679 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=91544705. 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= 13366 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.32D-15 1.28D-09 XBig12= 3.17D+02 9.69D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.32D-15 1.28D-09 XBig12= 8.75D+01 2.21D+00. 75 vectors produced by pass 2 Test12= 7.32D-15 1.28D-09 XBig12= 3.57D-01 7.90D-02. 75 vectors produced by pass 3 Test12= 7.32D-15 1.28D-09 XBig12= 1.21D-04 1.33D-03. 54 vectors produced by pass 4 Test12= 7.32D-15 1.28D-09 XBig12= 2.21D-08 1.87D-05. 5 vectors produced by pass 5 Test12= 7.32D-15 1.28D-09 XBig12= 2.17D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.28D-09 XBig12= 4.99D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.697 -13.336 123.029 -2.681 -5.964 75.270 320.669 -37.630 246.613 -9.349 -9.751 141.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.500S Sat Jan 6 12:04:35 2018 -18.82903 -18.80045 -18.78442 -10.05599 -9.97232 -9.97198 -9.96976 -9.96879 -9.91249 -9.91131 -9.91100 -9.90674 -9.90455 -1.03077 -0.97684 -0.95409 -0.77848 -0.74300 -0.71157 -0.68143 -0.66683 -0.62992 -0.60054 -0.55435 -0.53864 -0.52318 -0.48796 -0.47657 -0.45027 -0.44421 -0.43233 -0.42443 -0.41556 -0.40099 -0.39650 -0.38451 -0.37687 -0.37121 -0.33979 -0.33364 -0.32758 -0.31949 -0.31677 -0.29124 -0.28227 -0.27765 -0.25659 -0.24077 -0.23994 -0.23069 -0.19931 -0.11774 -0.04196 -0.03905 -0.02994 0.00928 0.03531 0.03947 0.04853 0.07680 0.08880 0.09422 0.09954 0.10863 0.11713 0.13012 0.13292 0.13932 0.14471 0.14545 0.15585 0.16308 0.16361 0.17845 0.18943 0.20703 0.21530 0.22373 0.24899 0.25528 0.25653 0.26351 0.26967 0.27274 0.29133 0.29410 0.30390 0.30773 0.33120 0.33643 0.35133 0.35673 0.36177 0.36804 0.37156 0.38503 0.39680 0.39879 0.40327 0.42311 0.43416 0.43603 0.45013 0.46087 0.47735 0.48654 0.49042 0.54302 0.59591 0.59923 0.61687 0.62869 0.63000 0.64649 0.65931 0.68427 0.69611 0.71150 0.74710 0.76841 0.79768 0.80692 0.83449 0.83849 0.87637 0.89458 0.90281 0.90953 0.93633 0.94277 0.97455 0.98138 0.98894 1.02862 1.04706 1.07586 1.08565 1.11091 1.15194 1.16530 1.17194 1.18703 1.27956 1.29810 1.31310 1.48434 1.61573 1.68051 1.78461 12.11749 22.26969 22.33513 22.47310 22.52438 22.54987 22.55564 22.58370 22.62663 22.66656 22.76566 41.47666 41.49920 41.55361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O C C C C C C C C C C H H H H H H H H H H H 0.100791 -0.280224 -0.243196 -0.217084 -0.277499 -0.325566 0.363606 -0.346585 -0.371819 -0.220599 -0.195270 -0.254775 0.363920 -0.862838 0.216916 0.246099 0.249238 0.250552 0.245609 0.250315 0.224695 0.228873 0.229143 0.313866 0.311832 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 I O O O C C C C C C C C C C 0.100791 -0.280224 -0.243196 -0.217084 0.185515 0.174223 0.363606 -0.100976 -0.121504 0.004096 0.033604 -0.025632 0.363920 -0.237140 0.00000 -2.64152465e-01 4.79637281e-01 -7.43817825e-01 2.10697137e+02 -1.33356910e+01 1.23029384e+02 -2.68138271e+00 -5.96428878e+00 7.52703003e+01 -14.7127 -5.4620 -3.2265 -0.0007 -0.0007 -0.0006 14.7921 25.8692 29.5876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6201 25.5625 29.2098 44.3106 66.2032 106.6411 132.3835 136.6860 227.9682 253.2909 267.2320 313.5955 402.3633 411.5727 462.7791 491.8783 500.8135 568.5177 609.9781 639.6424 691.2599 714.7026 757.7548 763.5140 803.9193 817.9985 836.2065 872.4109 890.7597 961.2753 976.5088 980.6003 983.4214 992.7764 1022.3566 1072.2993 1082.5076 1091.0655 1120.7649 1167.7290 1177.9125 1198.0509 1206.0522 1212.9240 1226.5496 1279.1119 1313.2665 1326.5412 1380.8924 1395.3149 1424.6379 1443.4466 1455.8690 1474.4926 1492.0111 1593.2370 1611.6822 1638.5188 2971.8541 3039.3399 3048.3870 3087.6622 3129.7230 3135.6612 3138.3997 3155.3108 3163.6436 3173.6891 3185.8837 7.6549 7.5644 4.2071 7.6031 5.6347 7.7454 2.4268 5.8264 5.1189 5.2338 2.7698 4.8913 3.5398 2.9168 7.0111 4.6679 2.8733 7.1160 6.4416 4.7798 2.0572 7.3485 1.6578 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