Gaussian 09 GINC-KIMIK2025 CBGUSER 000034959 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 436.31549999999993 0 1 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25210.inp" -scrdir="/scratch/" chk=000034959.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000034959 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 35 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 2 2 2 2 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 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 R27 R28 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 17 20 21 21 22 18 18 18 19 19 19 20 12 13 23 13 14 13 15 14 15 16 17 19 18 20 24 21 25 22 22 26 27 1.8107 1.8087 1.8099 1.8107 1.8086 1.81 1.721 1.4105 1.4083 1.0157 1.3443 1.3427 1.3443 1.3428 1.3428 1.3427 1.395 1.3949 1.4907 1.4906 1.3949 1.0855 1.3947 1.087 1.395 1.3948 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 12 12 13 13 13 14 8 8 16 8 8 9 9 9 11 10 10 11 12 12 20 12 12 21 1 1 1 2 2 3 4 4 4 5 5 6 7 7 16 17 17 22 20 20 21 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 13 23 23 14 15 15 16 17 17 9 10 10 11 19 19 11 18 18 20 24 24 21 25 25 2 3 15 3 15 15 5 6 14 6 14 14 16 22 22 22 26 26 21 27 27 132.6306 114.329 112.5829 113.4941 113.4938 113.3699 120.0084 119.9871 120.0044 116.811 116.8086 126.3804 126.6311 116.6857 116.6833 126.6307 116.6841 116.6853 119.9938 121.6209 118.3232 120.0045 120.7172 119.2782 105.56 107.8666 110.8365 105.7735 115.7434 110.6191 105.5628 107.8691 110.8377 105.7744 115.7414 110.6143 120.0358 119.9715 119.9926 119.993 120.0039 120.0031 120.0116 120.8057 119.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 23 12 12 23 23 14 14 13 13 15 15 13 13 15 15 14 14 8 8 17 17 8 8 16 16 9 9 9 11 11 11 10 10 10 11 11 11 12 12 24 24 12 12 25 25 7 7 16 16 17 17 26 26 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 12 12 12 12 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 16 17 16 17 9 10 9 10 8 10 11 19 8 9 11 18 9 19 10 18 20 24 20 24 21 25 21 25 4 5 6 4 5 6 1 2 3 1 2 3 7 22 7 22 22 26 22 26 21 27 21 27 20 27 20 27 -29.9985 149.9504 158.4991 -21.5519 -179.9543 0.0405 -8.3395 171.6553 -179.9881 0.0176 -0.0068 179.9883 179.9791 -0.0266 0.0268 -179.9748 0.007 -179.9882 -0.0179 179.9837 179.9536 -2.9607 0.0047 177.0904 -179.9549 -0.0231 -0.0059 179.9258 -119.9987 0.148 120.4007 59.9969 -179.8563 -59.6036 -119.9951 0.1483 120.4051 60.0034 -179.8531 -59.5964 179.992 -0.0057 2.811 -177.1866 0.0082 179.9858 -179.9246 0.0531 -179.9897 0.0071 0.008 -179.9952 -0.0092 179.9939 -179.9869 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 14535 NPrTT= 69105 LenC2= 11009 LenP2D= 32096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00565 0.00898 0.01571 0.01719 0.01916 0.01978 0.02154 0.02155 0.02157 0.02158 0.02162 0.02177 0.02184 0.02239 0.02331 0.02373 0.02473 0.02478 0.04544 0.10473 0.11077 0.11854 0.11991 0.15320 0.15890 0.16000 0.16008 0.16109 0.16467 0.21609 0.22005 0.23155 0.23326 0.24101 0.24867 0.24997 0.24999 0.25001 0.25003 0.25011 0.25018 0.25037 0.25115 0.25147 0.25273 0.25329 0.25378 0.25442 0.25466 0.26882 0.27645 0.30930 0.32929 0.33526 0.34907 0.35158 0.35238 0.35300 0.37128 0.42184 0.42502 0.43079 0.45061 0.46015 0.46472 0.46537 0.47374 0.50853 0.51769 0.53053 0.54992 0.56382 0.56891 0.61977 RFO step: Lambda=-6.91633150D-08. 1 2 0.00111656 0.00000094 0.00000088 0.00000006 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 R27 R28 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 A42 A43 A44 A45 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 3.52172 3.49093 3.51211 3.52697 3.48511 3.51202 3.44240 2.68987 2.58513 1.93771 2.62174 2.54304 2.59807 2.55581 2.58785 2.57028 2.68260 2.68670 2.89869 2.90228 2.65571 2.06098 2.66052 2.07235 2.66082 2.67254 2.06829 2.06536 2.28980 2.03218 1.96120 2.00627 2.00535 1.99419 2.15076 2.03357 2.09885 1.99898 2.12078 2.16343 2.19625 2.07152 2.01528 2.20087 2.06145 2.02082 2.05751 2.10188 2.12380 2.09370 2.09697 2.09251 1.89965 1.90689 1.88931 1.89967 1.96367 1.90406 1.90108 1.90495 1.88315 1.90017 1.96601 1.90773 2.05998 2.07221 2.15099 2.10845 2.08940 2.08533 2.05686 2.10963 2.11669 0.00689 -3.13386 -3.13986 0.00257 3.13593 -0.00502 -0.00067 3.14156 -3.13900 0.00194 0.00295 3.12626 3.13567 -0.00523 0.00425 3.13554 -0.00387 -3.12769 -0.00005 -3.13154 -3.14022 0.00088 0.00051 -3.14157 3.14046 -0.00061 -0.00033 -3.14139 -1.99959 0.09940 2.21408 1.12558 -3.05861 -0.94393 -2.03467 0.06523 2.17520 1.09767 -3.08562 -0.97564 3.14083 -0.00033 -0.00027 -3.14143 -0.00006 -3.14124 3.14101 -0.00017 -3.14120 0.00026 -0.00004 3.14142 0.00024 -3.14122 3.14142 -0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00009 0.00007 0.00001 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 -0.00007 -0.00007 0.00024 -0.00001 -0.00002 0.00000 0.00004 -0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00008 -0.00004 0.00000 -0.00007 -0.00007 0.00004 0.00003 0.00006 -0.00006 0.00000 0.00006 -0.00010 0.00003 0.00004 -0.00003 0.00000 -0.00008 -0.00001 0.00009 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00011 -0.00002 -0.00006 0.00017 -0.00006 -0.00004 0.00010 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00005 -0.00014 0.00013 0.00004 -0.00009 0.00002 -0.00026 -0.00015 0.00006 -0.00006 -0.00007 -0.00008 0.00003 0.00016 -0.00014 -0.00002 0.00009 0.00010 0.00003 -0.00009 -0.00007 -0.00013 0.00003 -0.00004 0.00009 0.00001 0.00000 -0.00008 0.00094 0.00085 0.00090 0.00093 0.00084 0.00089 0.00035 0.00032 0.00034 0.00046 0.00043 0.00045 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00004 0.00004 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00006 0.00004 0.00007 0.00006 -0.00002 -0.00005 0.00031 -0.00003 -0.00029 -0.00006 -0.00007 0.00009 0.00001 -0.00008 0.00005 -0.00019 0.00014 -0.00001 -0.00008 0.00005 -0.00003 -0.00007 -0.00007 0.00000 -0.00001 0.00004 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00007 0.00007 -0.00014 0.00005 0.00003 0.00012 0.00005 0.00002 -0.00007 -0.00014 0.00011 0.00003 -0.00013 0.00014 0.00000 -0.00011 0.00002 0.00009 0.00007 0.00006 -0.00013 0.00004 0.00002 -0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00011 0.00001 -0.00016 0.00009 0.00007 0.00010 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00008 -0.00007 0.00011 0.00017 -0.00027 -0.00021 -0.00065 0.00001 -0.00028 0.00038 0.00050 -0.00018 -0.00009 0.00027 -0.00036 0.00036 -0.00030 0.00031 0.00014 -0.00021 0.00007 -0.00053 -0.00004 -0.00003 -0.00010 -0.00009 -0.00004 0.00012 0.00002 0.00018 0.00084 0.00063 0.00086 0.00116 0.00095 0.00118 0.00029 0.00025 0.00027 0.00084 0.00079 0.00082 0.00003 0.00010 0.00002 0.00009 0.00006 0.00007 -0.00009 -0.00009 0.00005 0.00011 -0.00002 0.00004 -0.00006 -0.00012 -0.00007 -0.00013 0.00005 -0.00007 -0.00010 0.00036 -0.00011 -0.00037 0.00019 -0.00009 0.00007 0.00000 -0.00004 0.00001 -0.00020 0.00010 0.00004 -0.00007 0.00005 -0.00003 -0.00009 -0.00008 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00004 0.00006 -0.00002 0.00007 -0.00005 -0.00008 0.00004 0.00004 -0.00007 0.00004 0.00003 -0.00007 -0.00001 0.00009 -0.00001 0.00005 -0.00004 0.00005 0.00000 -0.00005 -0.00002 0.00002 -0.00007 0.00000 -0.00001 0.00008 -0.00010 0.00002 -0.00026 0.00007 0.00001 0.00026 -0.00002 -0.00005 0.00007 0.00000 -0.00001 0.00001 -0.00006 0.00009 -0.00003 0.00006 0.00003 -0.00014 -0.00018 -0.00074 0.00003 -0.00054 0.00023 0.00055 -0.00024 -0.00016 0.00019 -0.00033 0.00052 -0.00045 0.00029 0.00023 -0.00011 0.00010 -0.00062 -0.00010 -0.00016 -0.00007 -0.00012 0.00005 0.00013 0.00002 0.00010 0.00178 0.00148 0.00176 0.00209 0.00179 0.00207 0.00064 0.00057 0.00061 0.00130 0.00122 0.00127 0.00001 0.00007 0.00006 0.00013 0.00003 0.00003 -0.00005 -0.00005 0.00004 0.00007 -0.00002 0.00001 -0.00003 -0.00006 -0.00003 -0.00006 3.52177 3.49086 3.51201 3.52734 3.48500 3.51165 3.44259 2.68978 2.58520 1.93771 2.62170 2.54305 2.59787 2.55591 2.58789 2.57021 2.68264 2.68666 2.89860 2.90220 2.65568 2.06098 2.66054 2.07236 2.66080 2.67256 2.06828 2.06536 2.28980 2.03223 1.96115 2.00628 2.00539 1.99425 2.15074 2.03363 2.09881 1.99890 2.12082 2.16346 2.19618 2.07156 2.01532 2.20080 2.06144 2.02091 2.05750 2.10193 2.12376 2.09374 2.09698 2.09246 1.89963 1.90691 1.88924 1.89967 1.96366 1.90414 1.90098 1.90497 1.88289 1.90024 1.96601 1.90799 2.05996 2.07217 2.15106 2.10845 2.08939 2.08535 2.05681 2.10972 2.11666 0.00695 -3.13384 -3.14000 0.00240 3.13519 -0.00499 -0.00121 -3.14140 -3.13845 0.00170 0.00279 3.12645 3.13534 -0.00471 0.00381 3.13582 -0.00364 -3.12780 0.00005 -3.13216 -3.14032 0.00073 0.00044 3.14149 3.14051 -0.00048 -0.00030 -3.14129 -1.99781 0.10088 2.21584 1.12767 -3.05682 -0.94186 -2.03403 0.06579 2.17581 1.09897 -3.08440 -0.97437 3.14084 -0.00026 -0.00020 -3.14130 -0.00003 -3.14121 3.14096 -0.00022 -3.14116 0.00033 -0.00006 3.14143 0.00021 -3.14128 3.14139 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.005677 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 17 20 21 21 22 18 18 18 19 19 19 20 12 13 23 13 14 13 15 14 15 16 17 19 18 20 24 21 25 22 22 26 27 1.8636 1.8473 1.8585 1.8664 1.8442 1.8585 1.8216 1.4234 1.368 1.0254 1.3874 1.3457 1.3748 1.3525 1.3694 1.3601 1.4196 1.4217 1.5339 1.5358 1.4053 1.0906 1.4079 1.0966 1.408 1.4142 1.0945 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 12 12 13 13 13 14 8 8 16 8 8 9 9 9 11 10 10 11 12 12 20 12 12 21 1 1 1 2 2 3 4 4 4 5 5 6 7 7 16 17 17 22 20 20 21 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 13 23 23 14 15 15 16 17 17 9 10 10 11 19 19 11 18 18 20 24 24 21 25 25 2 3 15 3 15 15 5 6 14 6 14 14 16 22 22 22 26 26 21 27 27 131.1957 116.4351 112.3686 114.9507 114.898 114.2587 123.2296 116.5148 120.2555 114.5332 121.5116 123.9552 125.8357 118.6895 115.4672 126.1008 118.1124 115.7844 117.8865 120.4289 121.6846 119.9601 120.1476 119.8923 108.842 109.2568 108.2493 108.8432 112.5098 109.0946 108.9238 109.1455 107.8966 108.8714 112.6438 109.3049 118.0282 118.729 123.2428 120.8055 119.7138 119.4807 117.8496 120.8732 121.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 13 23 23 12 12 23 23 14 14 13 13 15 15 13 13 15 15 14 14 8 8 17 17 8 8 16 16 9 9 9 11 11 11 10 10 10 11 11 11 12 12 24 24 12 12 25 25 7 7 16 16 17 17 26 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 12 12 12 12 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 16 17 16 17 9 10 9 10 8 10 11 19 8 9 11 18 9 19 10 18 20 24 20 24 21 25 21 25 4 5 6 4 5 6 1 2 3 1 2 3 7 22 7 22 22 26 22 26 21 27 21 27 20 27 20 0.3949 -179.5572 -179.9005 0.1474 179.6758 -0.2879 -0.0382 -180.0019 -179.8517 0.1109 0.1692 179.1215 179.6607 -0.2995 0.2438 179.6531 -0.2216 -179.2037 -0.0029 -179.4243 -179.9211 0.0507 0.0292 180.001 179.9349 -0.035 -0.0187 -179.9886 -114.5682 5.6952 126.8577 64.4911 -175.2455 -54.083 -116.578 3.7371 124.6298 62.8919 -176.7929 -55.9003 179.9562 -0.019 -0.0152 -179.9904 -0.0035 -179.9797 179.9666 -0.0097 -179.9774 0.015 -0.0024 179.9901 0.0138 -179.9786 179.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 436.31549999999993 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882138 0.000000 2.926642 2.885645 0.000000 5.878345 6.935822 5.083692 0.000000 6.936228 7.815837 6.927822 2.882183 0.000000 5.084488 6.928310 5.854249 2.926797 2.885678 0.000000 7.335076 4.608476 6.786315 9.735836 9.808817 10.127201 0.000000 5.934418 4.977184 5.933519 5.934217 4.977298 5.933926 5.130978 0.000000 5.104532 5.218087 5.098503 3.718692 2.911046 3.718125 6.950970 2.344869 0.000000 3.718562 2.911007 3.718120 5.104468 5.218128 5.098723 5.030438 2.344818 2.399561 0.000000 3.125330 4.036362 3.116100 3.125431 4.036425 3.116225 7.294002 4.092656 2.399502 2.399489 0.000000 6.462663 4.953776 6.464947 7.234888 6.384613 7.233613 4.000405 1.410504 3.718509 2.974328 5.153501 0.000000 4.762253 4.251350 4.759514 4.762165 4.251415 4.759773 5.638734 1.408341 1.344292 1.344266 2.684315 2.581414 0.000000 4.342467 5.037415 4.333730 2.724177 2.799127 2.719979 7.609528 3.537800 1.342703 2.681061 1.342826 4.821279 2.247021 0.000000 2.724025 2.799119 2.719895 4.342318 5.037434 4.333949 6.031900 3.537825 2.681074 1.342773 1.342746 4.311264 2.247054 2.244234 0.000000 6.176778 4.130685 5.888869 7.592967 7.238990 7.818750 2.703789 2.429729 4.413263 2.937751 5.295229 1.394972 3.121006 5.282742 4.214645 0.000000 7.596507 6.135342 7.828504 8.356589 7.127051 8.142188 4.510758 2.429370 4.719371 4.269806 6.374476 1.394858 3.751413 5.920231 5.591999 2.416117 0.000000 1.810654 1.808674 1.809940 5.278990 6.402380 5.268671 5.997292 4.757740 4.171651 2.412985 2.412978 5.239418 3.615241 3.612832 1.490577 4.798795 6.518566 0.000000 5.279385 6.402455 5.268326 1.810703 1.808612 1.810024 9.069139 4.757853 2.413047 4.171753 2.413119 6.121226 3.615340 1.490692 3.612907 6.696603 7.114738 4.826071 0.000000 7.105087 4.763347 6.859607 8.969546 8.606637 9.160329 1.720960 3.705349 5.794116 4.218940 6.602798 2.415997 4.497472 6.661463 5.442805 1.394869 2.789798 5.800634 8.085195 0.000000 8.368786 6.577982 8.582596 9.624491 8.512605 9.437827 3.999901 3.705063 6.030465 5.234515 7.496052 2.415924 4.955726 7.177462 6.567425 2.789906 1.394747 7.287707 8.434695 2.416184 0.000000 8.150010 5.982668 8.157470 9.896450 9.170755 9.893382 2.703001 4.200052 6.481899 5.213749 7.594142 2.789548 5.256922 7.495176 6.504362 2.415972 2.415775 6.977628 8.861046 1.394959 1.394848 0.000000 6.678425 5.955026 6.735641 5.994923 4.577818 5.930058 5.971373 1.015711 2.423873 3.213724 4.579785 2.049790 2.028238 3.752694 4.271749 3.283286 2.572443 5.598654 4.731770 4.446730 3.950986 4.710339 0.000000 5.518837 3.359884 4.893148 6.971799 7.015928 7.423193 2.822930 2.686563 4.171730 2.400686 4.654594 2.170721 2.899866 4.825958 3.521824 1.085485 3.409959 3.980073 6.265264 2.135570 3.874338 3.387664 3.643444 0.000000 8.055106 6.912394 8.439144 8.374704 6.790999 7.990418 5.597658 2.670553 4.712737 4.765998 6.622406 2.162421 3.998566 5.982171 6.021603 3.405938 1.086972 7.091533 7.019542 3.876708 2.147016 3.395940 2.402208 4.318891 0.000000 9.308924 7.594741 9.645983 10.509878 9.191551 10.205793 4.857038 4.580731 6.866680 6.238277 8.447417 3.400150 5.876860 8.057051 7.564083 3.875974 2.154027 8.308408 9.251596 3.400378 1.086068 2.154108 4.658415 4.960318 2.469441 0.000000 8.964857 6.672477 8.976157 10.954364 10.256401 10.948787 2.866088 5.287035 7.565062 6.213146 8.607454 3.876540 6.328378 8.559762 7.473232 3.406491 3.395357 7.829423 9.937989 2.163524 2.146161 1.087070 5.777785 4.288654 4.283849 2.467999 0.000000 0.2215206 0.1032449 0.0783305 -100.72896 -100.71927 -14.07881 -14.06175 -14.05762 -14.05556 -10.08876 -10.08789 -10.06218 -10.04385 -10.04252 -9.98289 -9.97632 -9.93310 -9.93259 -9.92815 -9.92751 -9.21139 -9.21125 -9.21100 -9.21058 -9.20916 -9.20878 -9.20033 -7.03810 -7.03797 -7.03771 -7.03730 -7.03609 -7.03569 -7.02575 -7.02296 -7.02282 -7.02258 -7.02245 -7.02231 -7.02215 -7.02205 -7.02164 -7.02053 -7.02015 -7.02014 -7.01981 -7.01223 -7.01151 -1.02559 -0.93619 -0.92064 -0.89062 -0.87489 -0.87250 -0.84314 -0.79004 -0.78095 -0.78039 -0.77763 -0.77563 -0.72173 -0.71111 -0.69780 -0.67883 -0.62797 -0.59606 -0.57641 -0.56664 -0.55960 -0.52479 -0.50245 -0.48694 -0.48530 -0.46687 -0.46016 -0.45551 -0.44450 -0.43592 -0.43172 -0.42903 -0.42209 -0.40837 -0.39185 -0.36959 -0.36772 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0.82882 0.83707 0.86989 0.88228 0.90821 0.91386 0.93724 0.94155 0.96187 0.96620 0.98750 0.99912 1.01784 1.03877 1.05185 1.06161 1.10660 1.11247 1.13192 1.14456 1.21424 1.23067 1.27580 1.31977 1.39648 1.42918 1.45414 1.47125 5.84755 5.85010 5.85106 5.85167 5.85897 5.86466 5.86873 5.86984 5.87260 5.87397 5.88022 5.88263 5.88282 5.88618 5.89111 5.89186 5.89358 5.89797 5.89991 5.90731 5.92265 8.58876 8.68428 8.68494 8.71390 8.74719 8.78370 8.86499 22.26170 22.37041 22.39938 22.41359 22.51411 22.52284 22.53451 22.54693 22.62697 22.66632 22.77276 31.42160 31.46770 31.50463 31.51789 217.46828 217.56991 217.57699 217.59960 217.63996 217.68234 217.78417 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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6.179317 3.727261 1.533920 3.686009 6.820943 7.153229 4.909836 0.000000 7.140447 4.903391 7.283774 9.110326 8.679297 9.243909 1.821640 3.752392 5.846150 4.290032 6.706813 2.419989 4.501659 6.749428 5.547180 1.405341 2.793266 5.988328 8.222741 0.000000 8.763958 6.941390 8.897814 9.509575 8.440589 9.706193 4.096250 3.719747 6.030769 5.415707 7.636654 2.450046 4.974166 7.235920 6.768007 2.840100 1.407889 7.628086 8.505951 2.417272 0.000000 8.432442 6.299653 8.575811 9.940236 9.200346 10.108530 2.786889 4.263566 6.541049 5.383257 7.759200 2.842224 5.302031 7.605533 6.702768 2.475292 2.453904 7.295984 9.001033 1.408046 1.414250 0.000000 6.732048 6.043479 6.815162 5.858474 4.497203 6.047727 6.149519 1.025393 2.355292 3.260432 4.557142 2.092151 1.997623 3.694174 4.295820 3.390819 2.539411 5.697107 4.713968 4.512136 3.944421 4.772140 0.000000 5.067803 3.023787 5.199116 7.234864 7.172442 7.317881 2.914599 2.763319 4.234852 2.216864 4.615220 2.184695 2.854021 4.869854 3.390324 1.090626 3.453869 3.832477 6.395685 2.185070 3.930727 3.463638 3.772359 0.000000 8.480534 7.240015 8.590382 8.081211 6.606008 8.300939 5.711541 2.628180 4.640596 4.931394 6.707162 2.188618 3.988313 5.967223 6.187177 3.457247 1.096640 7.391920 7.001896 3.889902 2.173405 3.444508 2.295411 4.361083 0.000000 9.825295 8.034592 9.959001 10.320434 9.067980 10.535958 4.959542 4.588369 6.854698 6.451409 8.608790 3.440978 5.903586 8.112698 7.800659 3.934589 2.169708 8.705999 9.305007 3.412560 1.094490 2.172908 4.627635 5.025215 2.496927 0.000000 9.279462 7.016415 9.427635 11.006215 10.289489 11.175885 2.919895 5.356482 7.631446 6.390121 8.787810 3.935086 6.380358 8.681167 7.685803 3.459803 3.449425 8.168812 10.087678 2.180934 2.190801 1.092942 5.846332 4.359722 4.353533 2.520383 0.000000 0.2136748 0.1014160 0.0753838 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 271 271 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 14535 NPrTT= 69105 LenC2= 10944 LenP2D= 31805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 267 267 267 267 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3859.77678106508 -3858.92808376579 0.848697299291 -3857.87030078349 1.057782982301 -3859.71020621550 -1.839905432010 -3860.04339772341 -0.333191507911 -3860.08441643775 -0.041018714348 -3860.10976937796 -0.025352940207 -3860.11365441923 -0.003885041265 -3860.11475652389 -0.001102104662 -3860.11485314121 -0.000096617323 -3860.11489524119 -0.000042099976 -3860.11490085916 -0.000005617977 -3860.11512231117 -0.000221452001 -3860.11512183136 0.000000479806 -3860.11512226319 -0.000000431834 -3860.11512320991 -0.000000946720 -3860.11512332257 -0.000000112660 -3860.11512332792 -0.000000005342 -3860.11512332826 -0.000000000342 -3860.11512332831 -0.000000000055 -3860.11512332833 -0.000000000021 -3860.11512333 21 3.849661727726e+03 -1.482935672141e+04 4.275924744748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289593. IVT= 267424 IEndB= 267424 NGot= 939524096 MDV= 97054312 LenX= 97054312 LenY= 96972075 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42692089e+00 1.43369050e+00 2.49110051e-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 26 27 17 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.016371856 -0.000573217 0.022536094 -0.025522764 0.001262046 0.000053088 0.015026420 -0.004324313 -0.023284601 0.007787556 -0.015145416 -0.022012586 -0.011231863 0.022645657 -0.001081622 0.009487817 -0.011435959 0.023640551 -0.012892057 -0.038045869 -0.016025624 0.030400940 0.006401383 0.003179404 0.011283741 0.012636139 -0.000363983 0.002064599 -0.019632315 -0.000170603 0.011967230 -0.008176103 0.000041244 0.013134779 -0.014888794 -0.001255674 -0.066448621 0.024860970 -0.001738991 -0.000445277 0.016783323 -0.001135070 -0.013863271 -0.006042961 0.001299218 -0.000394747 -0.017228648 -0.012833474 0.000247565 0.017186497 0.006610364 -0.001773088 -0.021100289 0.002191267 0.018131223 0.010275303 -0.001360811 0.011087534 0.030596686 0.013152616 -0.000960131 0.004512349 0.000551198 -0.018636597 -0.002487717 0.002921454 0.005267016 0.008225492 -0.001096846 0.005040077 -0.001686636 0.001838449 0.003280678 0.005243134 0.002694861 -0.003696231 0.003257977 0.002078849 -0.004714383 -0.003118720 -0.000428773 0.066448621 0.014752800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3860.14384842490 -3860.14388916405 -0.000040739146 -3860.14388855997 0.000000604077 -3860.14389002853 -0.000001468558 -3860.14389007896 -0.000000050434 -3860.14389011082 -0.000000031856 -3860.14389011252 -0.000000001694 -3860.14389011261 -0.000000000099 -3860.14389011256 0.000000000053 -3860.14389011 9 3.848266429605e+03 -1.473438606486e+04 4.229357716556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289593. IVT= 267424 IEndB= 267424 NGot= 939524096 MDV= 97054312 LenX= 97054312 LenY= 96972075 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734611 -100.734043 -100.732691 -100.732588 -100.732579 -100.732436 -100.714428 -14.092415 -14.061816 -14.059347 -14.052954 -10.096412 -10.096305 -10.066007 -10.045015 -10.044594 -9.994853 -9.987078 -9.942880 -9.942483 -9.938370 -9.935213 -9.213255 -9.212773 -9.211217 -9.211125 -9.211105 -9.210984 -9.193428 -7.040182 -7.039742 -7.038121 -7.038080 -7.037983 -7.037935 -7.024816 -7.024536 -7.024395 -7.023915 -7.022929 -7.022832 -7.022824 -7.022703 -7.022519 -7.022443 -7.022351 -7.022205 -7.019281 -7.005471 -7.004999 -1.007987 -0.938561 -0.903069 -0.874546 -0.856648 -0.856119 -0.825520 -0.779739 -0.775031 -0.773192 -0.772955 -0.772859 -0.722586 -0.700980 -0.696064 -0.671233 -0.627624 -0.599057 -0.575802 -0.561481 -0.553694 -0.526272 -0.500461 -0.480750 -0.475866 -0.468837 -0.450524 -0.446112 -0.438068 -0.434570 -0.428378 -0.424370 -0.417941 -0.407867 -0.394536 -0.368920 -0.363084 -0.354908 -0.343321 -0.342239 -0.323262 -0.314007 -0.313148 -0.310165 -0.308301 -0.304033 -0.299340 -0.292308 -0.290504 -0.288798 -0.285709 -0.282044 -0.279678 -0.273753 -0.273509 -0.258256 -0.252746 -0.245255 -0.229689 -0.140261 -0.125470 -0.099323 -0.098565 -0.068604 -0.066722 -0.059676 -0.050812 -0.034912 -0.027632 -0.022528 0.030252 0.038548 0.072004 0.078413 0.100012 0.107010 0.113288 0.124411 0.128095 0.140827 0.155945 0.159550 0.170189 0.184612 0.201348 0.211238 0.221913 0.234935 0.242931 0.248725 0.252441 0.265150 0.281692 0.288724 0.289365 0.294594 0.296655 0.310362 0.313481 0.315003 0.327903 0.335607 0.342402 0.348944 0.351262 0.353596 0.360493 0.366674 0.367404 0.372575 0.389567 0.397937 0.404081 0.414684 0.425950 0.431074 0.433546 0.442453 0.451953 0.459431 0.491967 0.501178 0.510044 0.525549 0.533552 0.543643 0.549414 0.555868 0.566106 0.573116 0.583229 0.586012 0.596250 0.604542 0.614521 0.623593 0.632484 0.636601 0.649828 0.655078 0.663119 0.672254 0.681809 0.683938 0.690926 0.695930 0.708128 0.724614 0.728717 0.735307 0.740598 0.744107 0.754774 0.759076 0.774537 0.783230 0.789457 0.807835 0.826270 0.834014 0.867190 0.888489 0.903922 0.910020 0.927026 0.935662 0.958608 0.970501 0.978233 0.988321 1.006282 1.038620 1.052679 1.086552 1.104449 1.107072 1.137025 1.162609 1.216650 1.233498 1.282888 1.358712 1.395946 1.416941 1.463879 1.474612 5.837774 5.843214 5.844818 5.845061 5.863346 5.863714 5.869272 5.876080 5.876506 5.879513 5.880025 5.886561 5.887594 5.889688 5.890428 5.893114 5.894679 5.898866 5.900647 5.902883 5.916578 8.568858 8.649279 8.664672 8.694445 8.720079 8.746222 8.814637 22.256458 22.365480 22.396486 22.403585 22.493792 22.508656 22.517056 22.534916 22.609176 22.660309 22.747416 31.418241 31.457162 31.506069 31.516867 217.444069 217.534463 217.542380 217.572449 217.603700 217.634269 217.718855 137.016870 137.016862 137.016926 137.016930 137.016922 137.016924 137.016866 22.044217 22.044411 22.044031 22.044140 15.960912 15.960945 15.956253 15.955130 15.955284 15.956961 15.956062 15.954696 15.955869 15.954886 15.952942 21.398414 21.398292 21.398503 21.398488 21.398507 21.398472 21.398129 20.478099 20.477887 20.478283 20.478193 20.478340 20.478186 20.498287 20.498590 20.498082 20.498730 20.498206 20.498189 20.498202 20.498174 20.498785 20.498744 20.498853 20.498858 20.478977 20.497559 20.497745 1.804272 1.930183 2.022934 2.114803 2.339531 2.267864 1.912599 2.364401 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256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74388 1.22395 0.97506 1.01091 1.09795 0.91149 1.79860 1.80045 1.78723 0.22753 0.22747 0.22881 0.87198 0.89441 0.72288 0.84023 0.89973 0.61526 0.74388 1.22395 0.97516 1.01037 1.10006 0.90399 1.78337 1.79987 1.80316 0.22910 0.22725 0.22704 0.67372 0.88993 0.93145 0.53254 0.87739 0.93062 0.74388 1.22395 0.97506 1.01089 1.09837 0.91034 1.79716 1.80155 1.78759 0.22767 0.22728 0.22875 0.85323 0.90960 0.72797 0.81125 0.91570 0.62038 0.74388 1.22395 0.97505 1.01094 1.09760 0.91181 1.79885 1.80285 1.78458 0.22765 0.22708 0.22914 0.87337 0.92732 0.68783 0.87051 0.92294 0.56638 0.74388 1.22396 0.97509 1.01043 1.09973 0.90195 1.80366 1.78016 1.80268 0.22688 0.22953 0.22711 0.93920 0.63134 0.92505 0.93482 0.48725 0.92293 0.74388 1.22395 0.97505 1.01091 1.09824 0.91008 1.79540 1.80022 1.79068 0.22796 0.22734 0.22840 0.82910 0.89329 0.76855 0.80123 0.86698 0.67930 0.74384 1.22401 0.97472 1.01011 1.08977 0.92931 1.80116 1.78390 1.80238 0.22734 0.22875 0.22785 0.90418 0.68361 0.91310 0.92234 0.60404 0.97683 1.15910 0.83115 0.82518 0.73989 0.97359 1.00277 1.15585 0.08191 0.19302 0.44388 1.15974 0.83027 0.89000 0.73982 0.91421 1.14735 0.87230 -0.10277 0.29374 0.28981 1.15971 0.83027 0.88874 0.73148 1.10348 0.96209 0.88040 0.20617 -0.00658 0.29661 1.15976 0.83022 0.89328 0.73989 1.08903 0.97042 0.87146 0.14637 -0.05615 0.27168 1.17439 0.81409 0.76579 0.30614 0.80431 0.95086 0.81774 -0.09321 -0.23786 0.20401 1.17436 0.81425 0.78069 0.24234 0.87373 0.87788 0.79966 0.07941 0.18216 0.17267 1.17442 0.81414 0.78062 0.26432 0.89044 0.87969 0.77075 -0.15252 0.09413 0.20725 1.17442 0.81413 0.78249 0.25539 0.87891 0.89594 0.76681 0.19988 -0.29232 0.20396 1.17431 0.81398 0.75057 0.55472 0.92939 0.93079 0.77924 -0.04156 0.15209 0.21663 1.17433 0.81412 0.74761 0.55739 0.91679 0.91927 0.79387 0.12792 0.15814 0.25772 1.17479 0.81364 0.69424 1.17853 0.76211 0.87500 0.76084 0.18829 0.17142 0.17002 1.17479 0.81365 0.69467 1.17307 0.85511 0.78331 0.75976 0.17770 0.18323 0.17066 1.17450 0.81391 0.74830 0.67943 0.93873 0.77647 0.81614 -0.04675 -0.05163 0.25188 1.17442 0.81415 0.75827 0.51442 0.92436 0.92830 0.75167 0.01596 0.06013 0.23513 1.17437 0.81411 0.75361 0.53317 0.94515 0.89742 0.77508 0.14941 -0.00614 0.22767 0.48603 0.16267 0.49957 0.15555 0.51408 0.24991 0.51402 0.24616 0.51047 0.22593 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 26 27 Cl Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C H H H H H 0.122186 0.137144 0.129395 0.118252 0.134367 0.129451 -0.047236 -0.406331 -0.034459 -0.052374 0.084044 0.493740 0.002855 0.276771 0.320391 -0.260163 -0.467167 -0.788875 -0.785947 -0.100983 -0.176809 -0.263857 0.351294 0.344877 0.236005 0.239825 0.263604 0.00000 -1.47846047e+00 1.68321807e+00 1.33218717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7579 4.2783 0.3386 5.7044 -177.1157 -172.2927 -175.0618 -13.5196 -0.4932 0.7329 -2.2923 2.5307 -0.2384 -13.5196 -0.4932 0.7329 -353.1834 192.5926 -1.3172 -116.0392 94.1904 6.9392 -57.1501 40.3690 5.2038 -4.3003 -10925.6579 -4981.5909 -845.0339 -656.1575 73.4101 -408.6673 -81.8209 87.1130 -102.7881 -2685.3140 -2036.0154 -992.3482 -21.4309 26.1678 -116.6100 0 -3860.1438901 7.509E-9 3.517E-5 -1.7042667,1.8815245,-0.1772578,-10.0515274,-0.366673,0.5448773 C01 [X(C11H5Cl7N4)] -1.4784605 1.6832181 0.1332187 @ 0.000002809 -0.000003625 0.000004129 0.000008154 0.000007628 0.000000301 0.000000670 0.000004312 -0.000005046 0.000016161 0.000001827 -0.000057564 -0.000003085 -0.000012996 -0.000016414 -0.000025266 0.000014691 -0.000035335 -0.000002910 -0.000007801 0.000003018 -0.000063005 0.000019726 -0.000000756 -0.000053574 -0.000010692 -0.000005911 -0.000040856 0.000135615 -0.000022298 -0.000067080 -0.000003713 -0.000004908 0.000046950 0.000039576 -0.000005697 0.000033321 -0.000114330 0.000044504 0.000056886 0.000039093 -0.000055128 0.000110404 -0.000068082 0.000040955 -0.000010310 -0.000003634 0.000000245 0.000015344 -0.000023551 0.000007305 -0.000006835 0.000016770 -0.000018558 -0.000006714 -0.000015012 0.000107646 0.000020144 -0.000011588 0.000008831 -0.000016079 -0.000004108 0.000004300 -0.000009618 -0.000006696 -0.000001236 0.000013126 0.000000464 -0.000000654 -0.000008776 -0.000005588 -0.000004317 -0.000003634 0.000006068 -0.000000843 -0.000000955 0.000000645 0.000004185 -0.000005271 0.000005003 0.000009243 436.31549999999993 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000034959 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H5Cl7N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.31549999999993 0 1 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25965.inp" -scrdir="/scratch/" chk=000034959-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 000034959 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 35 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 2 2 2 2 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 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| 0.000164 0.000055 0.132937 0.033323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2796.6180228552 286 632 286 109 109 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 27 27 27 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 0 0 436.31549999999993 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018170 0.000000 3.035089 3.014050 0.000000 5.999632 6.958328 5.008876 0.000000 6.950024 7.899100 6.974459 3.019480 0.000000 4.983640 6.953199 5.668414 3.035226 3.012041 0.000000 7.179700 4.596905 7.327911 10.081466 10.026835 10.176180 0.000000 5.982347 5.062162 6.075678 5.885727 4.962461 6.044093 5.275339 0.000000 5.134452 5.273194 5.161911 3.724689 2.940049 3.842200 7.104502 2.317820 0.000000 3.747559 2.927267 3.824022 5.121743 5.283307 5.167329 5.100383 2.393249 2.438383 0.000000 3.163350 4.076942 3.107292 3.172041 4.079798 3.090787 7.439374 4.102981 2.417471 2.418038 0.000000 6.545898 5.064248 6.664094 7.197366 6.379620 7.358393 4.092986 1.423416 3.707712 3.025784 5.187119 0.000000 4.813784 4.294978 4.881840 4.797091 4.320773 4.906540 5.717293 1.367994 1.387366 1.374840 2.736705 2.542151 0.000000 4.385701 5.103582 4.363326 2.756062 2.816454 2.773403 7.783385 3.527062 1.345720 2.724119 1.369431 4.833130 2.304537 0.000000 2.761227 2.818460 2.771347 4.377447 5.102479 4.345529 6.133946 3.577453 2.720212 1.352475 1.360135 4.367891 2.298920 2.292563 0.000000 6.063655 4.108314 6.196650 7.733475 7.336997 7.856667 2.774761 2.501178 4.466185 2.930713 5.335682 1.419569 3.106374 5.344147 4.232508 0.000000 7.932170 6.429038 8.052937 8.197093 7.034151 8.394344 4.614903 2.419577 4.691809 4.423532 6.472222 1.421738 3.748808 5.943011 5.750971 2.463806 0.000000 1.863611 1.847323 1.858528 5.332087 6.494891 5.235126 6.118261 4.870783 4.255616 2.479004 2.454795 5.379738 3.717206 3.692781 1.535821 4.863976 6.800963 0.000000 5.326575 6.492684 5.254430 1.866395 1.844241 1.858482 9.310173 4.796818 2.479070 4.257323 2.456572 6.179317 3.727261 1.533920 3.686009 6.820943 7.153229 4.909837 0.000000 7.140447 4.903391 7.283775 9.110326 8.679297 9.243909 1.821641 3.752392 5.846151 4.290033 6.706814 2.419989 4.501659 6.749428 5.547180 1.405341 2.793266 5.988329 8.222741 0.000000 8.763958 6.941390 8.897815 9.509575 8.440589 9.706193 4.096250 3.719747 6.030770 5.415707 7.636654 2.450046 4.974166 7.235921 6.768007 2.840100 1.407889 7.628086 8.505951 2.417272 0.000000 8.432441 6.299653 8.575811 9.940237 9.200345 10.108530 2.786889 4.263566 6.541050 5.383258 7.759200 2.842224 5.302031 7.605533 6.702768 2.475292 2.453905 7.295984 9.001033 1.408046 1.414250 0.000000 6.732047 6.043479 6.815162 5.858475 4.497203 6.047727 6.149519 1.025394 2.355293 3.260432 4.557143 2.092150 1.997624 3.694175 4.295820 3.390819 2.539410 5.697107 4.713968 4.512136 3.944421 4.772140 0.000000 5.067802 3.023787 5.199116 7.234864 7.172442 7.317881 2.914599 2.763320 4.234853 2.216865 4.615221 2.184695 2.854022 4.869855 3.390325 1.090627 3.453869 3.832477 6.395686 2.185070 3.930727 3.463638 3.772359 0.000000 8.480534 7.240015 8.590382 8.081211 6.606008 8.300939 5.711541 2.628181 4.640597 4.931394 6.707162 2.188619 3.988312 5.967224 6.187177 3.457248 1.096641 7.391920 7.001895 3.889902 2.173405 3.444509 2.295411 4.361083 0.000000 9.825295 8.034592 9.959001 10.320435 9.067980 10.535957 4.959542 4.588369 6.854699 6.451410 8.608790 3.440979 5.903586 8.112699 7.800659 3.934589 2.169708 8.705999 9.305008 3.412560 1.094490 2.172908 4.627635 5.025215 2.496928 0.000000 9.279462 7.016415 9.427635 11.006215 10.289489 11.175885 2.919895 5.356482 7.631447 6.390121 8.787810 3.935087 6.380359 8.681168 7.685803 3.459803 3.449426 8.168812 10.087679 2.180933 2.190802 1.092943 5.846332 4.359722 4.353534 2.520383 0.000000 C11H5Cl7N4 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 0 0 436.31549999999993 AuxInfo=1/0/N:21,22,17,16,20,12,14,15,13,19,18,7,4,5,6,1,2,3,8,11,9,10/E:(7,8)(10,11)(13,14,15,16,17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.2,21.2,22.2/rA:27ClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s12;s12;s1s2s3s15;s4s5s6s14;s7s16;s17;s20s21;s8;s16;s17;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2136748 0.1014160 0.0753838 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= 14535 NPrTT= 69105 LenC2= 10944 LenP2D= 31805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 266 267 267 267 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3859.81455277115 -3858.79217084478 1.022381926368 -3858.08405370829 0.708117136488 -3859.23508127855 -1.151027570261 -3859.94604167630 -0.710960397751 -3860.02888862338 -0.082846947081 -3860.12815731833 -0.099268694943 -3860.13967938937 -0.011522071045 -3860.14316582762 -0.003486438251 -3860.14367009580 -0.000504268177 -3860.14370074663 -0.000030650829 -3860.14370719445 -0.000006447822 -3860.14383645274 -0.000129258287 -3860.14383381517 0.000002637573 -3860.14383750698 -0.000003691815 -3860.14383753040 -0.000000023419 -3860.14383775034 -0.000000219935 -3860.14383777224 -0.000000021902 -3860.14383777328 -0.000000001046 -3860.14383777336 -0.000000000075 -3860.14383777341 -0.000000000047 -3860.14383777 21 3.848266584900e+03 -1.473438629110e+04 4.229357845574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290049. IVT= 267880 IEndB= 267880 NGot= 939524096 MDV= 97053856 LenX= 97053856 LenY= 96971619 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854030824. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.30D-14 1.19D-09 XBig12= 8.12D+02 1.93D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.30D-14 1.19D-09 XBig12= 2.42D+02 2.60D+00. 81 vectors produced by pass 2 Test12= 2.30D-14 1.19D-09 XBig12= 2.00D+00 1.36D-01. 81 vectors produced by pass 3 Test12= 2.30D-14 1.19D-09 XBig12= 5.49D-03 4.95D-03. 80 vectors produced by pass 4 Test12= 2.30D-14 1.19D-09 XBig12= 5.08D-06 2.46D-04. 38 vectors produced by pass 5 Test12= 2.30D-14 1.19D-09 XBig12= 1.06D-09 3.26D-06. 3 vectors produced by pass 6 Test12= 2.30D-14 1.19D-09 XBig12= 2.84D-13 8.28D-08. 2 vectors produced by pass 7 Test12= 2.30D-14 1.19D-09 XBig12= 5.99D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 447 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.088 24.365 242.120 -0.359 0.304 133.289 590.364 63.534 486.645 -1.051 1.232 258.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2664.500S Mon May 8 15:10:04 2017 -100.73459 -100.73405 -100.73268 -100.73258 -100.73258 -100.73244 -100.71445 -14.09242 -14.06182 -14.05934 -14.05295 -10.09641 -10.09630 -10.06600 -10.04501 -10.04459 -9.99485 -9.98708 -9.94288 -9.94248 -9.93838 -9.93521 -9.21324 -9.21277 -9.21121 -9.21113 -9.21110 -9.21098 -9.19345 -7.04016 -7.03974 -7.03812 -7.03808 -7.03797 -7.03794 -7.02480 -7.02452 -7.02440 -7.02392 -7.02292 -7.02284 -7.02282 -7.02270 -7.02251 -7.02244 -7.02235 -7.02220 -7.01930 -7.00550 -7.00503 -1.00798 -0.93856 -0.90307 -0.87455 -0.85665 -0.85612 -0.82553 -0.77974 -0.77503 -0.77319 -0.77295 -0.77286 -0.72259 -0.70098 -0.69607 -0.67123 -0.62762 -0.59906 -0.57580 -0.56148 -0.55369 -0.52627 -0.50047 -0.48075 -0.47586 -0.46884 -0.45053 -0.44611 -0.43807 -0.43457 -0.42838 -0.42437 -0.41794 -0.40787 -0.39454 -0.36892 -0.36308 -0.35491 -0.34332 -0.34224 -0.32326 -0.31400 -0.31314 -0.31016 -0.30830 -0.30403 -0.29934 -0.29231 -0.29050 -0.28880 -0.28570 -0.28204 -0.27967 -0.27375 -0.27351 -0.25826 -0.25274 -0.24526 -0.22969 -0.14026 -0.12547 -0.09932 -0.09856 -0.06860 -0.06672 -0.05968 -0.05081 -0.03491 -0.02764 -0.02252 0.03026 0.03852 0.07200 0.07842 0.10001 0.10701 0.11329 0.12442 0.12809 0.14079 0.15594 0.15955 0.17018 0.18463 0.20121 0.21127 0.22191 0.23495 0.24295 0.24880 0.25247 0.26516 0.28169 0.28874 0.28937 0.29466 0.29667 0.31037 0.31346 0.31502 0.32791 0.33564 0.34240 0.34895 0.35127 0.35359 0.36049 0.36669 0.36739 0.37256 0.38956 0.39793 0.40405 0.41473 0.42598 0.43104 0.43359 0.44245 0.45193 0.45942 0.49196 0.50117 0.51004 0.52552 0.53356 0.54359 0.54936 0.55588 0.56610 0.57311 0.58322 0.58600 0.59625 0.60455 0.61449 0.62360 0.63247 0.63658 0.64983 0.65505 0.66313 0.67225 0.68182 0.68395 0.69093 0.69592 0.70812 0.72463 0.72871 0.73533 0.74060 0.74413 0.75469 0.75901 0.77452 0.78319 0.78946 0.80781 0.82627 0.83400 0.86720 0.88848 0.90392 0.91004 0.92703 0.93566 0.95862 0.97049 0.97822 0.98833 1.00626 1.03857 1.05267 1.08655 1.10442 1.10712 1.13703 1.16260 1.21666 1.23349 1.28280 1.35871 1.39595 1.41694 1.46386 1.47462 5.83778 5.84323 5.84481 5.84507 5.86335 5.86371 5.86928 5.87604 5.87653 5.87955 5.88002 5.88657 5.88759 5.88966 5.89043 5.89310 5.89469 5.89888 5.90067 5.90287 5.91653 8.56886 8.64928 8.66467 8.69445 8.72009 8.74623 8.81460 22.25646 22.36548 22.39649 22.40358 22.49379 22.50866 22.51706 22.53491 22.60918 22.66031 22.74741 31.41824 31.45716 31.50607 31.51687 217.44407 217.53447 217.54238 217.57245 217.60371 217.63428 217.71883 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 26 27 Cl Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C H H H H H 0.122104 0.137141 0.129373 0.118291 0.134370 0.129479 -0.047290 -0.406410 -0.034383 -0.052465 0.084137 0.493867 0.003109 0.276515 0.320320 -0.260277 -0.467106 -0.788739 -0.785971 -0.101020 -0.176801 -0.263808 0.351288 0.344832 0.236008 0.239827 0.263606 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 20 21 22 Cl Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C 0.122104 0.137141 0.129373 0.118291 0.134370 0.129479 -0.047290 -0.055122 -0.034383 -0.052465 0.084137 0.493867 0.003109 0.276515 0.320320 0.084555 -0.231098 -0.788739 -0.785971 -0.101020 0.063026 -0.000202 0.00000 -1.20572043e+00 -1.89296935e+00 -1.63995721e-02 3.30087688e+02 2.43652977e+01 2.42120266e+02 -3.59024803e-01 3.03682327e-01 1.33288902e+02 -5.8954 -5.0519 -3.3864 0.0026 0.0032 0.0033 3.8247 6.1145 21.2170 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 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|A|A|A|A|A|A 2.5517 5.7627 21.2041 43.5414 45.8021 67.6628 79.1589 107.0549 116.4630 155.1045 169.1088 179.2629 182.8089 188.8412 210.1894 223.4851 251.8486 256.1765 269.0838 283.4240 285.3921 313.7089 335.3612 353.0154 383.8246 388.3573 397.5975 442.2726 451.9827 565.6381 587.3392 607.8646 641.5935 653.8640 666.7897 679.8911 686.0410 705.1717 745.8759 760.4393 769.4490 772.2825 791.6717 802.5764 837.6703 882.9614 889.6812 903.0849 932.1894 970.5811 980.9863 1007.2398 1023.9394 1075.4899 1098.3228 1169.1535 1182.1771 1238.0255 1278.4743 1293.4882 1319.1747 1369.7827 1395.7919 1436.0770 1456.1655 1480.0541 1507.7954 1555.0946 1598.5783 1608.9797 3127.7375 3158.6346 3182.7425 3189.9092 3509.8539 33.0263 24.1249 11.9793 8.4453 17.5924 10.7122 24.1932 19.3732 18.9721 30.4432 8.2354 26.0040 5.3550 14.1307 14.4449 22.6480 26.8537 13.9139 7.1605 13.7121 12.9717 12.2899 8.7331 11.5041 15.3817 16.2134 16.8851 3.1438 11.3435 4.7915 7.6128 13.3443 6.3881 11.0226 9.7530 8.0782 2.1024 1.8487 11.5435 3.5372 9.3742 11.6164 1.5331 10.5563 11.0558 6.7577 1.3992 13.4361 1.3839 1.3398 6.0504 9.1091 8.1263 2.0347 1.5996 5.7229 1.0912 2.9620 1.7976 4.5042 4.5583 5.5557 7.0640 3.1691 3.3776 3.4250 3.7833 5.4912 4.1071 6.5923 1.0897 1.0921 1.0977 1.0943 1.0755 0.0001 0.0005 0.0032 0.0094 0.0217 0.0289 0.0893 0.1308 0.1516 0.4315 0.1388 0.4923 0.1054 0.2969 0.3760 0.6665 1.0035 0.5380 0.3055 0.6490 0.6225 0.7126 0.5787 0.8447 1.3351 1.4407 1.5727 0.3623 1.3653 0.9032 1.5473 2.9051 1.5493 2.7766 2.5549 2.2001 0.5830 0.5416 3.7837 1.2052 3.2700 4.0820 0.5661 4.0062 4.5707 3.1041 0.6525 6.4563 0.7085 0.7436 3.4305 5.4449 5.0199 1.3866 1.1369 4.6090 0.8985 2.6748 1.7311 4.4401 4.6737 6.1417 8.1086 3.8507 4.2197 4.4204 5.0677 7.8241 6.1838 10.0551 6.2808 6.4197 6.5515 6.5603 7.8060 0.0041 0.0017 0.6484 0.0089 0.0012 0.1933 0.0673 0.1522 0.2240 1.0324 0.0316 0.3878 0.6337 1.8582 0.3045 0.2368 0.1642 0.9118 1.9756 0.6694 1.2722 0.0809 0.7344 1.5585 3.3200 2.9865 0.5876 6.9500 2.6007 0.2961 32.2368 0.8009 164.4511 96.2677 76.6505 10.8832 33.6175 28.0246 128.2843 104.1881 6.7801 40.2008 141.8087 22.3111 0.4711 109.0140 1.1169 23.3246 25.9556 0.8664 3.6095 24.5519 26.8612 18.1932 0.1902 9.4844 0.6885 4.9099 31.5346 52.3719 5.2803 106.3667 67.7940 15.9661 191.0469 62.5893 560.8759 679.2581 286.7717 19.6180 7.8150 10.2362 2.7603 41.5479 56.3894 17 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.19 0.09 0.22 -0.01 0.00 -0.10 -0.16 -0.11 0.25 0.24 0.39 -0.28 -0.01 -0.04 0.39 -0.22 -0.32 -0.37 0.00 0.00 -0.05 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 -0.01 0.00 -0.04 -0.01 -0.01 0.01 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