Gaussian 09 GINC-KIMIK2153 CBGUSER 000156238 EM64L-G09RevD.01 31-Aug-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 356.5977095999998 0 1 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11676.inp" -scrdir="/scratch/" chk=000156238.chk nprocshared=12 mem=21GB #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 000156238 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 35 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 2 3 4 5 5 6 7 8 9 10 11 12 12 13 13 14 14 14 15 15 16 17 18 19 19 20 21 22 22 23 18 24 24 24 12 13 10 10 11 11 15 17 18 19 16 22 20 21 24 16 17 25 23 20 21 26 27 28 23 29 30 1.725 1.366 1.3659 1.3649 1.3631 1.3839 1.2529 1.2529 1.2529 1.2529 1.4239 1.4238 1.3949 1.395 1.3948 1.3949 1.3948 1.3948 1.4913 1.3949 1.3949 1.0877 1.3949 1.3949 1.3948 1.0869 1.0877 1.0866 1.3949 1.0865 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 12 6 6 7 8 8 9 5 5 18 5 5 16 20 20 21 10 10 16 13 13 15 11 11 15 1 1 12 12 12 21 14 14 18 14 14 19 13 13 23 17 17 22 2 2 2 3 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 13 7 15 15 9 17 17 18 19 19 16 22 22 21 24 24 16 17 17 15 25 25 15 23 23 12 20 20 21 26 26 18 27 27 19 28 28 23 29 29 22 30 30 3 4 14 4 14 14 117.6203 122.3421 118.831 118.8269 122.3367 118.8309 118.8324 121.2576 118.7509 119.9915 120.0097 119.9949 119.9953 120.004 120.0253 119.9706 118.6707 121.3175 120.0117 119.9958 120.7147 119.2801 121.3575 118.6521 119.9904 120.9602 119.0438 119.9959 120.0081 121.0214 118.9668 120.0048 119.6538 120.3414 119.9957 121.083 118.9212 120.0057 120.2918 119.7025 120.0011 120.8697 119.1292 105.098 105.5427 113.6342 105.5502 113.6017 112.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 12 12 6 6 7 7 8 8 9 9 5 5 19 19 5 5 18 18 5 5 22 22 5 5 16 16 21 21 24 24 20 20 24 24 20 20 20 21 21 21 10 10 17 17 10 10 16 16 11 11 15 15 1 1 12 12 12 12 26 26 13 13 29 29 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 12 12 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 16 16 16 16 17 17 17 17 23 23 23 23 20 20 20 20 21 21 21 21 23 23 23 23 18 19 16 22 16 17 16 17 15 23 15 23 1 20 1 20 21 26 21 26 15 25 15 25 23 29 23 29 18 27 18 27 19 28 19 28 2 3 4 2 3 4 13 25 13 25 11 23 11 23 22 30 22 30 14 27 14 27 14 28 14 28 17 30 17 30 -120.0033 60.0419 45.0766 -135.0049 89.976 -89.971 -90.051 90.002 -89.9657 90.0738 89.9998 -89.9606 0.0375 -179.9675 179.9918 -0.0133 179.9552 0.665 -0.0002 -179.2904 179.916 1.0396 -0.0025 -178.8789 -179.9317 0.0884 -0.0133 -179.9931 -0.0171 179.9977 179.988 0.0029 0.0037 179.8556 179.9985 -0.1496 179.9969 -59.9058 60.0385 0.002 120.0993 -119.9563 -179.9349 -1.0423 0.0128 178.9054 -0.021 179.9389 -179.9673 -0.0075 179.9527 -0.0358 -0.0083 -179.9967 -179.983 0.002 0.0219 -179.993 0.005 -179.8501 179.3098 -0.5453 0.0186 -179.9927 179.9986 -0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 12880 NPrTT= 67682 LenC2= 10296 LenP2D= 32817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.78D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00161 0.00244 0.00727 0.01579 0.01686 0.01944 0.01989 0.02040 0.02082 0.02143 0.02151 0.02156 0.02157 0.02161 0.02170 0.02172 0.02176 0.02188 0.02276 0.02556 0.02634 0.02999 0.09223 0.09934 0.10372 0.11519 0.14573 0.15650 0.15770 0.15922 0.15960 0.16011 0.20270 0.22076 0.22262 0.22844 0.23128 0.23636 0.23729 0.23968 0.24289 0.24328 0.24838 0.24945 0.24994 0.25150 0.26055 0.26176 0.26710 0.28471 0.29865 0.30618 0.32904 0.34999 0.35115 0.35164 0.35178 0.35215 0.35260 0.36371 0.36979 0.39689 0.41346 0.42167 0.42483 0.42776 0.43643 0.45151 0.46163 0.46392 0.46536 0.46782 0.46993 0.48106 0.48629 0.49525 0.51885 0.52359 0.53404 0.65171 0.72065 0.82153 0.82215 RFO step: Lambda=-7.45224688D-09. 1 2 3 0.00154914 0.00000263 0.00000000 0.00000249 0.00000003 0.00000003 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 R29 R30 R31 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 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.40829 2.67083 2.69111 2.67107 2.66689 2.65002 2.42429 2.43334 2.43315 2.43712 2.82165 2.80035 2.67418 2.67181 2.67320 2.67317 2.67011 2.67220 2.84145 2.65349 2.67338 2.06562 2.66768 2.65530 2.65901 2.06721 2.06591 2.06618 2.65399 2.06497 2.06593 2.12905 2.19513 2.04933 2.03681 2.18524 2.05315 2.04377 2.04817 2.13683 2.09405 2.15376 2.01558 2.11152 2.10677 2.08305 2.09250 2.02451 2.14458 2.11055 2.07280 2.12867 2.08137 2.14024 2.05338 2.08631 2.09372 2.08781 2.10165 2.09261 2.09274 2.09772 2.08187 2.10756 2.09364 2.08935 2.09957 2.09426 2.08410 2.07990 2.11914 2.10020 2.06776 2.11507 1.84779 1.86985 1.96250 1.84835 1.96222 1.96461 -2.44576 0.79356 0.42102 -2.79341 2.28143 -0.77033 -0.79764 2.43379 -0.50748 2.54711 2.68033 -0.54827 0.09377 -3.05183 3.14014 -0.00546 3.05249 -0.07306 0.01112 -3.11443 3.08989 -0.02320 0.02499 -3.08810 -3.10402 0.04777 -0.03335 3.11844 0.00925 3.13437 3.10596 -0.05210 -0.00363 3.13942 -3.10010 0.04295 2.62396 -1.57570 0.51004 -0.56214 1.52139 -2.67606 -3.04287 0.07100 0.01077 3.12465 -0.22046 3.00973 3.01528 -0.03773 -3.02822 0.09430 0.02915 -3.13151 3.13292 0.00767 -0.00467 -3.12993 -0.00659 3.13355 3.11891 -0.02414 0.00584 -3.11616 3.13700 0.01500 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00002 0.00015 -0.00011 -0.00007 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00009 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00001 -0.00010 0.00010 0.00006 0.00005 0.00055 0.00051 -0.00034 -0.00031 -0.00055 -0.00058 -0.00048 -0.00051 0.00042 0.00047 0.00041 0.00045 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00004 -0.00007 -0.00001 -0.00012 -0.00003 0.00003 0.00002 0.00008 -0.00311 -0.00327 -0.00306 -0.00317 -0.00332 -0.00311 -0.00004 0.00001 -0.00001 0.00004 0.00009 0.00004 0.00005 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 0.00009 -0.00005 0.00007 0.00002 -0.00004 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00004 0.00054 0.00053 -0.00036 -0.00030 0.00014 0.00014 0.00011 0.00011 -0.00012 -0.00012 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00007 0.00014 0.00022 0.00005 0.00000 -0.00012 -0.00016 -0.00135 -0.00141 -0.00132 -0.00119 -0.00125 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00009 -0.00001 -0.00009 -0.00004 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00019 -0.00015 -0.00008 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00018 -0.00017 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00003 -0.00014 0.00016 0.00006 0.00008 0.00109 0.00104 -0.00071 -0.00061 -0.00041 -0.00044 -0.00037 -0.00040 0.00030 0.00034 0.00028 0.00032 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00003 0.00010 0.00005 0.00000 -0.00005 -0.00009 -0.00009 0.00000 0.00000 0.00002 -0.00001 0.00013 0.00010 0.00002 0.00004 -0.00010 -0.00008 -0.00446 -0.00468 -0.00438 -0.00435 -0.00457 -0.00427 -0.00004 0.00001 0.00000 0.00004 0.00008 0.00004 0.00005 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 3.40829 2.67102 2.69096 2.67099 2.66692 2.65001 2.42428 2.43334 2.43316 2.43713 2.82167 2.80034 2.67416 2.67181 2.67320 2.67318 2.67010 2.67221 2.84147 2.65349 2.67338 2.06562 2.66768 2.65532 2.65900 2.06721 2.06590 2.06620 2.65399 2.06497 2.06593 2.12899 2.19514 2.04933 2.03681 2.18522 2.05316 2.04378 2.04824 2.13675 2.09406 2.15375 2.01557 2.11153 2.10676 2.08323 2.09232 2.02449 2.14459 2.11056 2.07278 2.12867 2.08139 2.14023 2.05340 2.08631 2.09372 2.08780 2.10166 2.09259 2.09274 2.09775 2.08186 2.10757 2.09364 2.08937 2.09957 2.09424 2.08410 2.07989 2.11914 2.10019 2.06777 2.11506 1.84767 1.86981 1.96236 1.84850 1.96228 1.96469 -2.44467 0.79460 0.42031 -2.79402 2.28103 -0.77077 -0.79801 2.43338 -0.50717 2.54745 2.68061 -0.54795 0.09376 -3.05182 3.14017 -0.00541 3.05253 -0.07304 0.01111 -3.11446 3.08999 -0.02315 0.02499 -3.08814 -3.10411 0.04768 -0.03335 3.11844 0.00927 3.13436 3.10609 -0.05200 -0.00361 3.13946 -3.10020 0.04287 2.61950 -1.58038 0.50566 -0.56650 1.51682 -2.68033 -3.04291 0.07101 0.01077 3.12469 -0.22037 3.00977 3.01532 -0.03772 -3.02826 0.09425 0.02915 -3.13152 3.13290 0.00767 -0.00473 -3.12995 -0.00661 3.13351 3.11891 -0.02416 0.00584 -3.11615 3.13700 0.01501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.009755 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.123658e-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 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 6 7 8 9 10 11 12 12 13 13 14 14 14 15 15 16 17 18 19 19 20 21 22 22 23 18 24 24 24 12 13 10 10 11 11 15 17 18 19 16 22 20 21 24 16 17 25 23 20 21 26 27 28 23 29 30 1.8036 1.4133 1.4241 1.4135 1.4113 1.4023 1.2829 1.2877 1.2876 1.2897 1.4932 1.4819 1.4151 1.4139 1.4146 1.4146 1.413 1.4141 1.5036 1.4042 1.4147 1.0931 1.4117 1.4051 1.4071 1.0939 1.0932 1.0934 1.4044 1.0927 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 12 6 6 7 8 8 9 5 5 18 5 5 16 20 20 21 10 10 16 13 13 15 11 11 15 1 1 12 12 12 21 14 14 18 14 14 19 13 13 23 17 17 22 2 2 2 3 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 13 7 15 15 9 17 17 18 19 19 16 22 22 21 24 24 16 17 17 15 25 25 15 23 23 12 20 20 21 26 26 18 27 27 19 28 28 23 29 29 22 30 30 3 4 14 4 14 14 121.9853 125.7719 117.4182 116.7004 125.2048 117.637 117.0991 117.3518 122.4311 119.9802 123.4011 115.484 120.9813 120.7088 119.3501 119.8913 115.9956 122.8755 120.9253 118.7625 121.9638 119.2539 122.6268 117.6502 119.5369 119.9614 119.6224 120.4158 119.8976 119.9052 120.1907 119.2825 120.754 119.9567 119.7111 120.2966 119.9923 119.4102 119.1695 121.4177 120.3326 118.4738 121.1844 105.8707 107.1344 112.4431 105.9026 112.4271 112.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 13 13 12 12 6 6 7 7 8 8 9 9 5 5 19 19 5 5 18 18 5 5 22 22 5 5 16 16 21 21 24 24 20 20 24 24 20 20 20 21 21 21 10 10 17 17 10 10 16 16 11 11 15 15 1 1 12 12 12 12 26 26 13 13 29 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 12 12 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 16 16 16 16 17 17 17 17 23 23 23 23 20 20 20 20 21 21 21 21 23 23 23 18 19 16 22 16 17 16 17 15 23 15 23 1 20 1 20 21 26 21 26 15 25 15 25 23 29 23 29 18 27 18 27 19 28 19 28 2 3 4 2 3 4 13 25 13 25 11 23 11 23 22 30 22 30 14 27 14 27 14 28 14 28 17 30 17 -140.1319 45.4676 24.1226 -160.0505 130.7165 -44.1364 -45.7013 139.4458 -29.0763 145.9384 153.5714 -31.4138 5.3728 -174.8568 179.917 -0.3126 174.8947 -4.1858 0.6369 -178.4436 177.0374 -1.3293 1.4318 -176.9349 -177.8474 2.7368 -1.9108 178.6734 0.5301 179.5861 177.9586 -2.9853 -0.208 179.8757 -177.6227 2.461 150.3417 -90.2808 29.2233 -32.2084 87.1691 -153.3268 -174.3438 4.068 0.6173 179.029 -12.6312 172.4446 172.7626 -2.1616 -173.5043 5.4029 1.6704 -179.4224 179.5033 0.4396 -0.2678 -179.3316 -0.3774 179.5391 178.7003 -1.3831 0.3346 -178.5426 179.7368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 356.5977095999998 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358525 0.000000 5.497227 2.168791 0.000000 5.479109 2.174440 2.174463 0.000000 3.006092 6.310553 6.319126 6.299953 0.000000 6.323378 9.016469 9.607177 8.280550 5.469653 0.000000 6.763463 7.728756 8.758385 7.326689 5.471514 2.195251 0.000000 8.605836 9.853518 11.001896 10.023853 6.298483 4.134548 3.503731 0.000000 8.264643 10.892985 11.689022 10.740920 6.297055 3.503823 4.134763 2.195158 0.000000 6.113989 8.127005 8.902418 7.635665 4.831107 1.252895 1.252919 3.412586 3.412764 0.000000 7.786095 9.834264 10.753701 9.834394 5.597278 3.412536 3.412657 1.252902 1.252871 2.875849 0.000000 2.719773 4.987993 4.987756 4.968959 1.363129 5.846933 5.518803 6.898256 7.163645 5.125459 6.350621 0.000000 3.991175 6.927382 7.262995 6.918572 1.383856 4.418279 4.419325 4.941403 4.940666 3.706931 4.213458 2.349949 0.000000 3.995067 2.392378 2.391847 2.377798 4.152705 7.386128 6.553137 8.656798 9.303439 6.616578 8.369153 2.789797 4.941329 0.000000 5.494509 7.826494 8.521397 7.575659 3.680172 2.306013 2.305986 3.194576 3.194817 1.423869 2.457560 4.211767 2.415980 6.148056 0.000000 4.174084 6.868888 7.338598 6.581093 2.406550 3.158645 3.159168 4.444702 4.444535 2.424699 3.728669 2.867070 1.394844 4.973574 1.394948 0.000000 6.439276 8.725315 9.500951 8.719192 4.173813 3.194175 3.194362 2.305923 2.305915 2.457173 1.423762 4.955869 2.789958 7.109163 1.394858 2.416185 0.000000 1.724980 4.807970 4.309725 4.291128 2.403599 6.232797 6.098552 7.958984 8.062485 5.702237 7.347292 1.394940 3.439834 2.416039 5.027422 3.653341 5.974046 0.000000 4.012581 4.130774 4.647697 4.631091 2.373511 6.301728 5.474192 6.745857 7.433283 5.364834 6.444948 1.395023 2.942950 2.415824 4.498312 3.369422 5.140471 2.416075 0.000000 2.693982 3.679390 2.999306 2.982442 3.670211 7.002083 6.590341 8.776069 9.089489 6.423962 8.296752 2.416013 4.612896 1.394846 5.941610 4.647972 6.976881 1.394888 2.789631 0.000000 4.514713 2.736094 3.467527 3.453978 3.650609 7.063729 6.017529 7.693104 8.536487 6.126684 7.509562 2.416156 4.255369 1.394813 5.501347 4.428473 6.278075 2.789884 1.394801 2.415965 0.000000 5.215637 7.928901 8.390833 8.154859 2.406458 4.940191 4.941357 4.419164 4.418054 4.213220 3.706725 3.513315 1.394945 6.095812 2.789604 2.415971 2.416049 4.716583 3.853652 5.886677 5.220936 0.000000 6.322194 8.771322 9.442572 8.976557 3.680151 4.443788 4.444535 3.159001 3.158158 3.728256 2.424341 4.675658 2.416134 7.086534 2.415894 2.789831 1.394912 5.845837 4.871457 6.953475 6.157066 1.394886 0.000000 5.189063 1.366008 1.365901 1.364920 5.644014 8.475154 7.483411 9.795052 10.572248 7.715091 9.607683 4.281138 6.395388 1.491341 7.409812 6.320585 8.414893 3.782014 3.781381 2.500295 2.499579 7.537060 8.471117 0.000000 3.589491 6.328855 6.674682 5.760064 2.655679 3.203901 3.216642 5.267086 5.259507 2.627379 4.602359 2.686984 2.162986 4.380939 2.147816 1.087699 3.396894 3.087992 3.300231 3.939631 4.108315 3.406424 3.877359 5.654909 0.000000 4.884974 4.744338 5.531303 5.520049 2.624130 6.367499 5.394478 6.135474 7.006462 5.322608 5.945053 2.165683 2.843311 3.393702 4.331018 3.423267 4.707674 3.407801 1.086877 3.876338 2.143631 3.389536 4.304243 4.642050 3.665726 0.000000 2.839451 4.041416 2.874567 2.860634 4.557952 7.544696 7.274344 9.672410 9.877502 7.098154 9.151033 3.404063 5.518194 2.151745 6.740139 5.463424 7.849285 2.159097 3.877330 1.087713 3.399346 6.828783 7.887429 2.701486 4.644293 4.963996 0.000000 5.601197 2.389025 3.716707 3.708903 4.514386 7.636152 6.321065 7.845275 8.938972 6.602968 7.830916 3.393409 4.963363 2.165869 6.023902 5.114725 6.699818 3.876297 2.142873 3.407782 1.086554 5.765083 6.584858 2.724857 4.887859 2.446659 4.305762 0.000000 5.505188 8.232475 8.593104 8.621896 2.647634 6.004313 6.005615 5.228566 5.227244 5.299714 4.574118 3.806720 2.157614 6.417215 3.876090 3.402542 3.398639 5.032866 4.123057 6.218841 5.508537 1.086496 2.151295 7.863237 4.308343 3.590696 7.168388 6.025108 0.000000 7.271430 9.625745 10.344058 9.962480 4.549688 5.278952 5.279706 3.237664 3.236605 4.617478 2.654360 5.595444 3.395509 8.017005 3.407045 3.877024 2.164331 6.812678 5.717542 7.930487 7.012246 2.145794 1.087284 9.395461 4.964575 5.032018 8.884539 7.361929 2.462517 0.000000 0.3928466 0.1008722 0.0945659 -18.83555 -18.83544 -18.83297 -18.83293 -14.25212 -14.24963 -10.16960 -10.03215 -10.02405 -10.02239 -10.01622 -10.00726 -9.97782 -9.97630 -9.97236 -9.96800 -9.96560 -9.95906 -9.95869 -9.22568 -7.05146 -7.03758 -7.03658 -1.24050 -1.18515 -1.17998 -1.14616 -1.14348 -1.06907 -1.01179 -1.00910 -0.88739 -0.87468 -0.82730 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5.041982 5.009781 5.039906 1.411256 6.326798 5.220442 7.110711 7.445041 5.278993 6.606148 0.000000 4.162719 7.137123 7.382834 7.381791 1.402328 4.660956 4.235699 5.002991 5.016773 3.762316 4.288031 2.460645 0.000000 4.094852 2.425087 2.433661 2.426896 4.220053 8.120373 6.479924 9.192457 9.951165 7.016497 8.955421 2.812690 5.159194 0.000000 6.145312 8.001924 8.838542 8.607306 3.735822 2.374744 2.369685 2.901982 3.634341 1.493150 2.541247 4.362037 2.425763 6.539461 0.000000 4.858096 6.868476 7.546931 7.323442 2.480257 3.471489 2.847668 4.259374 4.803887 2.457458 3.821938 2.970500 1.414596 5.220100 1.404166 0.000000 6.771915 9.192381 9.837793 9.763703 4.211238 2.983153 3.588249 2.371485 2.366513 2.554228 1.481880 5.153648 2.812036 7.591841 1.414692 2.452509 0.000000 1.803592 4.817974 4.507931 4.199563 2.414398 7.256491 6.225076 8.348023 8.593035 6.307572 7.804445 1.415113 3.626744 2.431667 5.505809 4.107088 6.337053 0.000000 4.111380 4.222304 4.497097 4.836260 2.476040 6.366758 4.821520 6.969004 7.681124 5.174716 6.694536 1.413863 3.054416 2.439628 4.442934 3.177688 5.351776 2.449721 0.000000 2.780755 3.674735 3.281810 2.813233 3.710137 8.105226 6.797783 9.313980 9.782927 7.109692 8.902958 2.447502 4.844999 1.412962 6.499865 5.112309 7.467128 1.405123 2.833033 0.000000 4.625981 2.837304 3.263104 3.692275 3.748338 7.311526 5.530336 8.094058 8.988191 6.118206 7.942386 2.441755 4.428829 1.414066 5.620853 4.393447 6.646114 2.822400 1.407086 2.456975 0.000000 5.012750 8.458281 8.557977 8.698675 2.382138 5.002568 5.035413 4.737077 4.199400 4.305604 3.773952 3.680541 1.414582 6.441849 2.818643 2.462163 2.442895 4.781145 4.279343 6.072059 5.683113 0.000000 6.273847 9.391106 9.708934 9.796520 3.677725 4.308841 4.769441 3.564296 2.802525 3.829849 2.475965 4.872976 2.434053 7.544204 2.441973 2.832724 1.411673 6.025543 5.281832 7.275849 6.669746 1.404429 0.000000 5.293643 1.413343 1.424072 1.413470 5.721559 9.315411 7.534653 10.463341 11.361208 8.218355 10.320348 4.315778 6.645332 1.503629 7.887039 6.616434 8.997126 3.805276 3.815839 2.517946 2.525811 7.933413 9.012256 0.000000 4.676683 5.994829 6.874141 6.466982 2.776025 3.688894 2.584307 4.942697 5.753476 2.622946 4.697372 2.739693 2.198418 4.509291 2.160237 1.093080 3.435234 3.714097 2.780042 4.501823 3.758966 3.461652 3.925246 5.823426 0.000000 4.970270 4.885302 5.304962 5.806454 2.728033 5.942108 4.341994 6.183356 7.012331 4.695928 5.990496 2.176669 2.856219 3.433597 3.928181 2.874014 4.745159 3.440231 1.093919 3.926762 2.173626 3.924384 4.744503 4.696737 2.696700 0.000000 2.909499 4.017902 3.385273 2.498770 4.581104 8.921428 7.700013 10.280945 10.680861 7.995713 9.837265 3.437059 5.761306 2.184351 7.427204 6.047228 8.393579 2.168789 3.926237 1.093232 3.450130 6.949233 8.175977 2.734901 5.417348 5.019981 0.000000 5.719348 2.536715 3.341304 4.041234 4.640713 7.620370 5.631593 8.259678 9.371003 6.389177 8.261424 3.433284 5.140525 2.180596 6.033063 4.954471 7.074297 3.915768 2.171054 3.447007 1.093376 6.346166 7.209706 2.739109 4.307145 2.503861 4.353872 0.000000 4.920747 8.851544 8.672731 8.949420 2.570055 6.068726 6.102182 5.683640 4.880094 5.396697 4.655828 3.937105 2.168388 6.705050 3.911095 3.442747 3.441855 4.896056 4.674616 6.222766 6.049723 1.092736 2.183222 8.191877 4.355585 4.420583 7.036071 6.768680 0.000000 7.072161 10.412777 10.639138 10.808606 4.561598 5.019261 5.703174 3.831452 2.476173 4.705874 2.646190 5.826260 3.435194 8.533866 3.423818 3.925656 2.158602 6.950829 6.257411 8.233964 7.655281 2.181199 1.093244 10.007420 5.018031 5.687635 9.115774 8.180772 2.540159 0.000000 0.4102282 0.0918244 0.0818309 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= 248 248 248 248 248 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12880 NPrTT= 67682 LenC2= 10082 LenP2D= 32101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.24D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1741.79714297394 -1741.67953597525 0.117606998690 -1742.35781439909 -0.678278423838 -1742.39011032392 -0.032295924831 -1742.39156073405 -0.001450410135 -1742.37057252780 0.020988206252 -1742.42263254576 -0.052060017960 -1742.42753231644 -0.004899770679 -1742.42770731009 -0.000174993655 -1742.42785166044 -0.000144350341 -1742.42786205786 -0.000010397420 -1742.42772510896 0.000136948896 -1742.42772522759 -0.000000118627 -1742.42772531404 -0.000000086457 -1742.42772529153 0.000000022519 -1742.42772572193 -0.000000430404 -1742.42772573130 -0.000000009368 -1742.42772573225 -0.000000000948 -1742.42772573300 -0.000000000753 -1742.42772573308 -0.000000000082 -1742.42772573306 0.000000000023 -1742.42772573 21 1.737555453593e+03 -8.432041006378e+03 2.787816320585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755165. IVT= 226090 IEndB= 226090 NGot= 2818572288 MDV= 2242706784 LenX= 2242706784 LenY= 2242638743 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48507667e-01 1.94296272e+00 -1.05843067e+00 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 17 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.008995651 0.020599282 0.031741289 -0.003314216 -0.016801350 -0.037964903 0.034073679 0.029485545 0.007462508 -0.002974474 -0.029978813 0.035611334 -0.016260060 0.033537453 0.004651373 -0.018893157 0.014551386 0.043995016 0.016780403 -0.036360246 -0.030684397 0.005545880 -0.031068633 -0.040026120 -0.030102707 0.020316002 0.035027181 -0.005132001 -0.011333473 0.006378327 -0.009850791 -0.008374609 0.001163615 0.011867898 -0.014937946 -0.006989598 -0.005900505 -0.006325079 -0.001151110 0.001112857 -0.002088245 -0.005064206 0.009892717 0.025691415 -0.012877598 0.002686899 -0.010697191 0.009684225 0.017693055 0.012749520 -0.000399124 0.011002939 -0.009929564 -0.011661197 0.004675615 -0.006359214 -0.009150836 0.009395154 -0.000962096 0.006232169 -0.003388496 -0.003143209 -0.012257267 -0.000583794 0.013323145 -0.006955443 -0.002627295 0.005682626 -0.003004282 -0.017251569 0.010206781 -0.002281306 0.003718003 -0.001816261 0.002348130 -0.005245025 0.001994166 -0.001819619 0.001594596 0.001184957 0.004818340 0.002592402 -0.002982799 -0.003016372 0.002453554 0.004007460 -0.001591460 -0.004565912 -0.000171009 -0.002218668 0.043995016 0.016074484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1742.47153203501 -1742.47162232398 -0.000090288975 -1742.47177473850 -0.000152414521 -1742.47173778268 0.000036955826 -1742.47177426506 -0.000036482385 -1742.47177654932 -0.000002284255 -1742.47177656683 -0.000000017513 -1742.47177660319 -0.000000036357 -1742.47177661141 -0.000000008222 -1742.47177661146 -0.000000000048 -1742.47177661144 0.000000000011 -1742.47177661151 -0.000000000067 -1742.47177661 12 1.735764632589e+03 -8.315263460220e+03 2.730818112873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755165. IVT= 226090 IEndB= 226090 NGot= 2818572288 MDV= 2242706784 LenX= 2242706784 LenY= 2242638743 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.744194 -24.325901 -24.325578 -24.318530 -18.870672 -18.834265 -18.833377 -18.826781 -18.826019 -14.244581 -14.238751 -10.175721 -10.043614 -10.036872 -10.028885 -10.020070 -10.018185 -9.984224 -9.983820 -9.981485 -9.975027 -9.974951 -9.972014 -9.971433 -9.222955 -7.049287 -7.034899 -7.034093 -1.208887 -1.145268 -1.136216 -1.135486 -1.127169 -1.056363 -0.990688 -0.982200 -0.874094 -0.862317 -0.816922 -0.792274 -0.781642 -0.760451 -0.726949 -0.705750 -0.691654 -0.654714 -0.622702 -0.618976 -0.601095 -0.576956 -0.553406 -0.542138 -0.537195 -0.534652 -0.527706 -0.515036 -0.503763 -0.492821 -0.489398 -0.484258 -0.468851 -0.462488 -0.458282 -0.454905 -0.445253 -0.438354 -0.430650 -0.424139 -0.413192 -0.408574 -0.407861 -0.396868 -0.384323 -0.382002 -0.379264 -0.367194 -0.362771 -0.361734 -0.358559 -0.335332 -0.309631 -0.306200 -0.302515 -0.298079 -0.287689 -0.283932 -0.279875 -0.275299 -0.267622 -0.263384 -0.254436 -0.171099 -0.152367 -0.113756 -0.104917 -0.096365 -0.084322 -0.059406 -0.005621 0.009193 0.012219 0.023619 0.024679 0.036008 0.058857 0.069796 0.077339 0.082961 0.095939 0.099187 0.102576 0.115878 0.125369 0.126114 0.141996 0.145348 0.160293 0.167727 0.173919 0.186134 0.196318 0.205115 0.208836 0.213210 0.225919 0.233443 0.237972 0.250624 0.262915 0.272518 0.277022 0.277727 0.287194 0.290487 0.292381 0.296139 0.307917 0.313095 0.319587 0.321749 0.329622 0.331413 0.334970 0.344133 0.346957 0.352391 0.357115 0.365946 0.371703 0.379420 0.393958 0.395651 0.403656 0.417304 0.422508 0.435106 0.443416 0.452968 0.463869 0.475816 0.486683 0.497782 0.505178 0.530907 0.534090 0.541387 0.556575 0.561979 0.566890 0.576026 0.584334 0.586795 0.593446 0.612981 0.615557 0.632426 0.639989 0.647491 0.663348 0.682455 0.704775 0.711591 0.715774 0.721478 0.732322 0.742329 0.757772 0.765818 0.767169 0.773783 0.794695 0.823345 0.835446 0.836787 0.842936 0.850532 0.882028 0.885310 0.889208 0.904981 0.914296 0.922874 0.935070 0.950440 0.964608 0.982593 0.998109 1.011675 1.015824 1.040682 1.066456 1.077086 1.104478 1.109893 1.144355 1.162419 1.187665 1.200171 1.252376 1.285270 1.320595 1.326412 1.399084 1.406431 1.529156 1.555790 1.668552 1.730735 1.755348 1.780234 1.825385 2.154126 5.841470 5.871779 5.874791 8.813276 22.169304 22.212061 22.360537 22.464302 22.476116 22.522758 22.525749 22.581489 22.596328 22.628761 22.661831 22.709525 22.721546 31.292019 31.306309 41.423127 41.426743 41.501566 41.512062 41.529897 52.890026 52.909380 53.038208 217.720154 137.016857 37.166647 37.166672 37.167092 29.114832 29.116366 29.116681 29.116511 29.116773 22.047040 22.046938 15.965011 15.956691 15.956070 15.953655 15.953484 15.954941 15.953450 15.952772 15.954157 15.953979 15.953618 15.954068 15.954523 21.398495 20.478727 20.498004 20.498646 3.295188 2.490820 2.514324 3.867216 3.879384 2.555860 2.818722 2.825015 1.662073 1.799733 2.303169 1.894705 1.861159 1.873010 2.080003 2.046857 2.029590 2.316631 1.769492 1.781286 2.058501 2.028370 1.868781 2.173433 2.227312 2.626206 1.897638 2.235702 2.089004 1.758020 1.752830 1.977765 2.426068 1.622076 1.588325 1.936987 1.629645 1.791374 1.652905 1.608035 1.556670 3.055107 3.033481 1.579763 1.621564 2.818463 3.314599 2.592275 3.359998 2.437041 1.858092 1.783087 1.409076 2.258684 2.406076 1.794169 2.477338 2.369715 2.408373 1.760952 2.426077 2.270249 2.195553 2.521675 2.683819 1.761114 1.690264 1.574344 2.063038 2.740613 2.713923 2.376583 3.155707 2.748085 4.113560 2.151386 3.605470 1.571503 2.421010 2.063020 1.616963 2.205987 1.423835 1.731596 2.364854 1.810138 1.757150 2.208238 1.633001 2.503389 1.862322 1.797905 2.857025 2.019792 2.308562 1.804055 1.499428 1.470450 1.238975 1.681961 1.615655 1.556172 1.633761 1.964561 1.709726 2.435003 1.747350 1.649823 2.043902 1.767526 1.744732 1.773445 1.974284 1.761698 2.210751 2.081929 2.180388 1.805823 1.987974 1.853169 1.965690 2.144293 2.006762 1.703477 1.651989 1.945466 1.977601 1.993674 2.232345 2.261053 2.354413 2.197893 2.217205 2.073831 2.859693 3.078276 2.228143 2.868585 2.195103 2.775003 2.723086 2.367805 2.613185 2.462428 2.351732 2.465560 2.398147 2.552651 2.527765 2.774477 2.673149 2.291768 2.789651 2.321981 2.470613 2.491350 2.367477 2.757384 2.551575 3.128633 3.035629 2.435204 2.493624 2.485222 2.801954 2.622959 2.958233 2.565749 2.875574 2.729830 2.969700 2.896177 2.894646 3.019106 3.147111 2.962916 3.010876 3.014624 3.102977 3.104306 3.118912 3.163325 3.373332 3.212333 3.128181 3.378151 2.972924 2.929030 3.157069 3.210129 2.964872 3.395295 3.602315 3.397345 3.042135 3.131846 4.956163 4.958304 5.303344 5.373167 5.489229 6.322302 6.353368 6.458727 16.515383 16.576261 16.515234 34.882469 57.405896 57.407389 57.395715 57.406728 57.406024 57.404505 57.407879 57.393581 57.400912 57.398074 57.400443 57.385732 57.384715 80.067278 80.067129 105.850963 105.850911 105.840164 105.840283 105.838578 135.441102 135.438504 135.432392 561.977040 1.735764632589D+03 PT28233.500S 2017-08-31T15:11:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O O O O O N N C C C C C C C C C C C C C H H H H H H 0.056707 -0.147691 -0.143121 -0.142738 -0.262792 -0.134664 -0.137094 -0.140605 -0.138094 -0.034790 -0.031663 0.465773 0.396144 0.304543 0.331813 -0.452105 0.279514 -0.356183 -0.317209 -0.311364 -0.383400 -0.385419 -0.274685 0.265646 0.293072 0.272425 0.288591 0.278789 0.283950 0.276649 0.00000 -18.83427 -18.83338 -18.82678 -18.82602 -14.24458 -14.23875 -10.17572 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0.23344 0.23797 0.25062 0.26291 0.27252 0.27702 0.27773 0.28719 0.29049 0.29238 0.29614 0.30792 0.31309 0.31959 0.32175 0.32962 0.33141 0.33497 0.34413 0.34696 0.35239 0.35711 0.36595 0.37170 0.37942 0.39396 0.39565 0.40366 0.41730 0.42251 0.43511 0.44342 0.45297 0.46387 0.47582 0.48668 0.49778 0.50518 0.53091 0.53409 0.54139 0.55657 0.56198 0.56689 0.57603 0.58433 0.58679 0.59345 0.61298 0.61556 0.63243 0.63999 0.64749 0.66335 0.68245 0.70477 0.71159 0.71577 0.72148 0.73232 0.74233 0.75777 0.76582 0.76717 0.77378 0.79469 0.82335 0.83545 0.83679 0.84294 0.85053 0.88203 0.88531 0.88921 0.90498 0.91430 0.92287 0.93507 0.95044 0.96461 0.98259 0.99811 1.01168 1.01582 1.04068 1.06646 1.07709 1.10448 1.10989 1.14436 1.16242 1.18766 1.20017 1.25238 1.28527 1.32059 1.32641 1.39908 1.40643 1.52916 1.55579 1.66855 1.73073 1.75535 1.78023 1.82539 2.15413 5.84147 5.87178 5.87479 8.81328 22.16930 22.21206 22.36054 22.46430 22.47612 22.52276 22.52575 22.58149 22.59633 22.62876 22.66183 22.70952 22.72155 31.29202 31.30631 41.42313 41.42674 41.50157 41.51206 41.52990 52.89003 52.90938 53.03821 217.72015 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 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0.00333 0.00075 0.00431 -0.01444 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22399 0.97503 1.00953 1.09636 0.92284 1.80339 1.79146 1.79224 0.22694 0.22826 0.22815 0.93518 0.77900 0.78956 0.94232 0.74174 0.75228 1.13103 0.86123 1.03111 0.91299 1.41826 1.11793 1.37286 0.49682 0.33552 0.48146 1.13105 0.86123 1.03218 0.91281 1.28717 1.34340 1.27286 0.42455 0.46657 0.42734 1.13103 0.86123 1.03105 0.91266 1.34014 1.40654 1.16277 0.44914 0.50293 0.36270 1.13226 0.85940 0.94131 0.90380 0.96413 1.18810 1.30198 0.15510 0.36314 0.45567 1.13280 0.85874 0.99743 0.93210 0.95964 1.35306 0.96046 0.24821 0.43487 0.27726 1.13279 0.85878 0.99522 0.93164 1.03732 1.12286 1.11671 0.30133 0.31099 0.36556 1.13279 0.85877 0.99524 0.93362 1.36830 0.89516 1.01356 0.44539 0.19208 0.33826 1.13278 0.85880 0.99407 0.93178 1.09436 1.11930 1.06575 0.29702 0.32196 0.36740 1.15965 0.83052 0.89352 0.64597 0.95769 0.98710 0.96548 0.14632 0.16788 0.22245 1.15965 0.83051 0.89303 0.64121 0.98692 0.95444 0.97241 0.16045 0.08270 0.29243 1.17441 0.81396 0.77267 0.28434 0.78729 0.85051 0.90322 -0.05898 0.06618 -0.07694 1.17447 0.81400 0.77931 0.30862 0.78412 0.92629 0.81897 -0.07169 -0.06312 0.14798 1.17428 0.81407 0.75581 0.40686 0.87055 0.87012 0.89161 -0.09595 0.03263 -0.02363 1.17437 0.81383 0.76618 0.37419 0.93946 0.79350 0.83884 -0.11590 -0.06679 0.15948 1.17429 0.81402 0.74931 0.56914 0.92304 0.91906 0.80461 0.11311 0.14451 0.23479 1.17433 0.81390 0.76246 0.38271 0.79498 0.92520 0.86799 -0.05334 -0.12137 0.17603 1.17441 0.81389 0.73579 0.75472 0.93394 0.81202 0.81334 0.09507 0.10686 0.08673 1.17433 0.81408 0.75204 0.52590 0.92734 0.84747 0.85768 0.12848 0.13131 0.16022 1.17436 0.81398 0.75284 0.55880 0.91354 0.83499 0.87129 0.12530 0.11907 0.15960 1.17438 0.81403 0.75371 0.56902 0.88735 0.86296 0.86238 0.04524 0.19275 0.16848 1.17435 0.81407 0.75227 0.57657 0.90205 0.94603 0.77835 0.04941 0.17110 0.21144 1.17439 0.81402 0.75796 0.57029 0.94889 0.90203 0.76164 0.10787 0.05586 0.21328 1.17488 0.81373 0.81518 0.34904 0.86423 0.73265 0.68966 0.10284 0.09299 0.09301 0.50334 0.18146 0.50981 0.20609 0.50540 0.20101 0.50914 0.21526 0.50712 0.20917 0.50437 0.20010 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 28 29 30 Cl F F F O O O O O N N C C C C C C C C C C C C C H H H H H H 0.017863 -0.159217 -0.159157 -0.160195 -0.264884 -0.154575 -0.173198 -0.173171 -0.183219 0.023422 0.026270 0.483330 0.381053 0.303647 0.322838 -0.445880 0.277124 -0.326776 -0.318859 -0.323766 -0.330314 -0.375614 -0.306224 0.271776 0.315195 0.284098 0.293588 0.275601 0.283715 0.295531 0.00000 1.04504648e+00 1.87333705e+00 -5.61397015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6562 4.7615 -1.4269 5.6360 -191.3770 -149.8291 -139.9165 -12.2853 3.9939 -0.6780 -31.0028 10.5451 20.4577 -12.2853 3.9939 -0.6780 73.8482 -24.4993 -21.0281 -8.3867 65.6443 16.7047 -5.9891 -22.5054 -17.0888 12.7755 -13722.9427 -2167.7670 -830.4053 -135.7438 -159.1002 -266.3995 -182.5190 -205.3313 -154.0864 -2359.0976 -2065.4843 -490.3063 -55.2025 -32.8597 -71.6150 0 -1742.4717766 4.927E-9 1.243E-5 -23.0498542,7.8400403,15.2098139,-9.1338168,2.9693759,-0.5040624 C01 [X(C13H6Cl1F3N2O5)] 1.0450465 1.8733371 -0.561397 @ 0.000001415 0.000001858 -0.000004111 -0.000002957 -0.000011194 -0.000003904 -0.000020855 -0.000025464 0.000008153 0.000008002 -0.000011731 0.000008919 0.000015879 -0.000008830 -0.000003448 -0.000012689 0.000005397 0.000014048 -0.000011064 0.000007564 0.000008780 -0.000003040 -0.000004463 0.000003018 0.000012602 -0.000007569 0.000002244 0.000017984 -0.000006183 -0.000008886 -0.000030760 0.000029814 0.000004270 -0.000018755 -0.000003231 -0.000025596 -0.000010967 0.000006851 0.000000530 -0.000011419 -0.000024591 -0.000045269 -0.000008118 0.000011823 0.000000311 0.000004889 0.000003190 0.000005556 0.000024461 0.000008250 0.000006583 0.000026588 -0.000014776 0.000009270 -0.000015788 0.000011899 0.000006854 -0.000007593 0.000012457 0.000015712 0.000018896 0.000000320 0.000019357 0.000012254 0.000002108 -0.000000187 -0.000010486 -0.000001174 0.000001397 0.000013409 0.000019040 -0.000012793 0.000001157 0.000001990 0.000000787 0.000000917 -0.000003767 -0.000001147 0.000001806 -0.000002255 -0.000006296 -0.000003445 -0.000005212 -0.000003757 0.000003089 0.000002110 -0.000000810 0.000004588 0.000005770 0.000000418 356.5977095999998 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000156238 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H6ClF3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.5977095999998 0 1 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19594.inp" -scrdir="/scratch/" chk=000156238-Freq.chk nprocshared=4 mem=3GB #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 000156238 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 35 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000145 0.000044 0.142567 0.031604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.2089480994 260 612 260 91 91 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 30 30 30 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 0 0 0 356.5977095999998 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423341 0.000000 5.906782 2.264142 0.000000 5.344392 2.274324 2.264719 0.000000 2.983217 6.435156 6.350196 6.407683 0.000000 7.770396 9.235195 10.451986 9.852661 5.867009 0.000000 7.226954 7.256671 8.649359 8.216825 5.208337 2.288047 0.000000 8.977432 10.373446 11.356502 11.291707 6.390454 2.820452 3.665874 0.000000 8.811348 11.535216 12.176265 12.123502 6.366551 3.988944 5.346747 2.288162 0.000000 7.038594 8.124972 9.304667 8.860887 4.933934 1.282878 1.287668 2.846669 4.213601 0.000000 8.232048 10.405420 11.175374 11.108839 5.686412 3.025891 4.100185 1.287569 1.289671 3.036681 0.000000 2.793705 5.041981 5.009781 5.039906 1.411256 6.326798 5.220443 7.110711 7.445041 5.278994 6.606148 0.000000 4.162719 7.137123 7.382834 7.381791 1.402328 4.660955 4.235698 5.002991 5.016773 3.762316 4.288030 2.460645 0.000000 4.094851 2.425088 2.433662 2.426896 4.220052 8.120372 6.479924 9.192457 9.951164 7.016497 8.955421 2.812689 5.159193 0.000000 6.145313 8.001924 8.838542 8.607306 3.735823 2.374743 2.369684 2.901982 3.634341 1.493151 2.541247 4.362038 2.425762 6.539461 0.000000 4.858095 6.868476 7.546931 7.323442 2.480257 3.471488 2.847668 4.259374 4.803887 2.457459 3.821938 2.970500 1.414595 5.220099 1.404167 0.000000 6.771915 9.192381 9.837793 9.763703 4.211238 2.983152 3.588248 2.371485 2.366513 2.554228 1.481879 5.153649 2.812035 7.591841 1.414691 2.452510 0.000000 1.803591 4.817973 4.507931 4.199563 2.414399 7.256491 6.225076 8.348024 8.593035 6.307572 7.804445 1.415113 3.626744 2.431666 5.505810 4.107089 6.337054 0.000000 4.111379 4.222304 4.497097 4.836260 2.476040 6.366758 4.821520 6.969004 7.681125 5.174716 6.694537 1.413863 3.054416 2.439627 4.442934 3.177688 5.351777 2.449721 0.000000 2.780755 3.674735 3.281809 2.813233 3.710137 8.105226 6.797783 9.313981 9.782928 7.109692 8.902959 2.447502 4.844999 1.412962 6.499866 5.112309 7.467129 1.405123 2.833033 0.000000 4.625981 2.837304 3.263104 3.692275 3.748338 7.311526 5.530336 8.094059 8.988191 6.118207 7.942386 2.441755 4.428830 1.414066 5.620854 4.393447 6.646115 2.822400 1.407086 2.456976 0.000000 5.012750 8.458281 8.557977 8.698675 2.382138 5.002567 5.035412 4.737077 4.199400 4.305604 3.773952 3.680542 1.414582 6.441849 2.818643 2.462163 2.442895 4.781146 4.279343 6.072060 5.683113 0.000000 6.273847 9.391106 9.708934 9.796520 3.677725 4.308841 4.769440 3.564296 2.802524 3.829849 2.475964 4.872976 2.434053 7.544204 2.441973 2.832724 1.411673 6.025544 5.281832 7.275850 6.669746 1.404429 0.000000 5.293643 1.413343 1.424072 1.413470 5.721559 9.315411 7.534653 10.463342 11.361208 8.218355 10.320349 4.315779 6.645333 1.503630 7.887040 6.616434 8.997127 3.805276 3.815839 2.517946 2.525811 7.933414 9.012257 0.000000 4.676684 5.994829 6.874142 6.466982 2.776026 3.688893 2.584307 4.942696 5.753476 2.622946 4.697372 2.739694 2.198418 4.509291 2.160236 1.093080 3.435234 3.714098 2.780042 4.501824 3.758967 3.461652 3.925247 5.823427 0.000000 4.970270 4.885302 5.304962 5.806454 2.728033 5.942108 4.341994 6.183356 7.012330 4.695928 5.990497 2.176669 2.856219 3.433597 3.928181 2.874014 4.745159 3.440231 1.093919 3.926762 2.173627 3.924383 4.744503 4.696738 2.696700 0.000000 2.909498 4.017902 3.385273 2.498770 4.581104 8.921428 7.700014 10.280946 10.680862 7.995713 9.837265 3.437059 5.761306 2.184351 7.427205 6.047229 8.393579 2.168788 3.926237 1.093232 3.450131 6.949233 8.175977 2.734901 5.417349 5.019982 0.000000 5.719347 2.536715 3.341304 4.041234 4.640712 7.620370 5.631593 8.259678 9.371003 6.389177 8.261424 3.433284 5.140524 2.180596 6.033063 4.954471 7.074297 3.915768 2.171054 3.447006 1.093375 6.346166 7.209706 2.739109 4.307145 2.503861 4.353872 0.000000 4.920747 8.851544 8.672731 8.949420 2.570054 6.068726 6.102182 5.683641 4.880095 5.396698 4.655828 3.937105 2.168388 6.705049 3.911095 3.442746 3.441856 4.896056 4.674615 6.222765 6.049723 1.092736 2.183223 8.191877 4.355585 4.420582 7.036071 6.768679 0.000000 7.072161 10.412777 10.639139 10.808606 4.561598 5.019261 5.703174 3.831452 2.476173 4.705875 2.646190 5.826261 3.435194 8.533865 3.423818 3.925657 2.158602 6.950829 6.257411 8.233965 7.655282 2.181199 1.093244 10.007421 5.018032 5.687636 9.115775 8.180772 2.540159 0.000000 C13H6ClF3N2O5 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 0 0 0 356.5977095999998 AuxInfo=1/0/N:21,22,23,19,20,16,14,13,18,17,15,12,24,1,2,3,4,11,10,8,9,6,7,5/E:(15,16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:30ClFFFOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;;s6s7;s8s9;s5;s5;;s10;s13s15;s11s15;s1s12;s12;s14s18;s14s19;s13;s17s22;s2s3s4s14;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102282 0.0918244 0.0818309 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= 12880 NPrTT= 67682 LenC2= 10082 LenP2D= 32101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.24D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1741.82583785615 -1742.02818356356 -0.202345707411 -1742.31290965759 -0.284726094035 -1738.17700385916 4.135905798430 -1741.90115563010 -3.724151770937 -1742.39768285664 -0.496527226543 -1742.08164720962 0.316035647029 -1742.44522385417 -0.363576644557 -1742.46841797574 -0.023194121569 -1742.47151401205 -0.003096036311 -1742.47162888150 -0.000114869443 -1742.47163999113 -0.000011109633 -1742.47173161011 -0.000091618985 -1742.47173111312 0.000000496996 -1742.47172520623 0.000005906885 -1742.47173262432 -0.000007418092 -1742.47173452757 -0.000001903249 -1742.47173457400 -0.000000046422 -1742.47173457627 -0.000000002272 -1742.47173457766 -0.000000001391 -1742.47173457775 -0.000000000097 -1742.47173457771 0.000000000040 -1742.47173458 22 1.735764809801e+03 -8.315263937506e+03 2.730818445028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224950 IEndB= 224950 NGot= 402653184 MDV= 402512735 LenX= 402512735 LenY= 402444694 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.65D-14 1.08D-09 XBig12= 8.54D+02 1.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.65D-14 1.08D-09 XBig12= 9.65D+02 9.26D+00. 90 vectors produced by pass 2 Test12= 1.65D-14 1.08D-09 XBig12= 2.31D+00 1.86D-01. 90 vectors produced by pass 3 Test12= 1.65D-14 1.08D-09 XBig12= 4.76D-03 7.48D-03. 89 vectors produced by pass 4 Test12= 1.65D-14 1.08D-09 XBig12= 1.63D-06 1.00D-04. 34 vectors produced by pass 5 Test12= 1.65D-14 1.08D-09 XBig12= 1.97D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.08D-09 XBig12= 6.69D-14 2.99D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.08D-09 XBig12= 3.11D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 487 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.308 -6.947 192.670 9.746 3.367 116.108 568.097 -51.301 478.642 2.266 19.708 227.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3376.400S 2017-08-31T15:26:11.000+02:00 -100.74420 -24.32589 -24.32557 -24.31852 -18.87066 -18.83426 -18.83337 -18.82678 -18.82602 -14.24458 -14.23875 -10.17571 -10.04361 -10.03686 -10.02889 -10.02007 -10.01818 -9.98422 -9.98383 -9.98149 -9.97503 -9.97495 -9.97200 -9.97142 -9.22296 -7.04929 -7.03491 -7.03410 -1.20888 -1.14527 -1.13622 -1.13548 -1.12716 -1.05636 -0.99069 -0.98220 -0.87410 -0.86231 -0.81692 -0.79227 -0.78164 -0.76045 -0.72695 -0.70575 -0.69165 -0.65471 -0.62270 -0.61898 -0.60109 -0.57695 -0.55341 -0.54213 -0.53719 -0.53465 -0.52771 -0.51504 -0.50376 -0.49282 -0.48939 -0.48426 -0.46885 -0.46249 -0.45828 -0.45490 -0.44525 -0.43835 -0.43065 -0.42414 -0.41319 -0.40857 -0.40786 -0.39687 -0.38432 -0.38200 -0.37926 -0.36719 -0.36277 -0.36173 -0.35856 -0.33533 -0.30963 -0.30620 -0.30251 -0.29808 -0.28769 -0.28393 -0.27988 -0.27530 -0.26762 -0.26338 -0.25444 -0.17110 -0.15237 -0.11375 -0.10492 -0.09637 -0.08432 -0.05940 -0.00563 0.00920 0.01223 0.02363 0.02468 0.03601 0.05886 0.06981 0.07734 0.08297 0.09595 0.09919 0.10258 0.11588 0.12537 0.12612 0.14200 0.14536 0.16031 0.16774 0.17393 0.18614 0.19632 0.20512 0.20887 0.21322 0.22597 0.23348 0.23800 0.25063 0.26292 0.27251 0.27705 0.27772 0.28721 0.29050 0.29240 0.29613 0.30792 0.31309 0.31959 0.32176 0.32962 0.33138 0.33496 0.34416 0.34695 0.35239 0.35713 0.36597 0.37169 0.37944 0.39399 0.39567 0.40364 0.41730 0.42251 0.43510 0.44343 0.45299 0.46388 0.47583 0.48668 0.49776 0.50522 0.53091 0.53414 0.54140 0.55658 0.56197 0.56691 0.57605 0.58434 0.58682 0.59344 0.61297 0.61555 0.63245 0.64000 0.64749 0.66335 0.68245 0.70480 0.71159 0.71578 0.72148 0.73233 0.74233 0.75778 0.76582 0.76716 0.77378 0.79470 0.82334 0.83545 0.83679 0.84295 0.85056 0.88204 0.88533 0.88921 0.90499 0.91430 0.92287 0.93506 0.95044 0.96466 0.98264 0.99815 1.01172 1.01585 1.04069 1.06647 1.07708 1.10448 1.10989 1.14438 1.16243 1.18767 1.20020 1.25240 1.28527 1.32060 1.32641 1.39907 1.40643 1.52915 1.55579 1.66854 1.73072 1.75536 1.78024 1.82540 2.15416 5.84149 5.87179 5.87485 8.81329 22.16931 22.21206 22.36055 22.46430 22.47612 22.52276 22.52576 22.58149 22.59633 22.62876 22.66184 22.70952 22.72155 31.29202 31.30631 41.42313 41.42675 41.50157 41.51207 41.52990 52.89003 52.90939 53.03821 217.72015 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 28 29 30 Cl F F F O O O O O N N C C C C C C C C C C C C C H H H H H H 0.017881 -0.159223 -0.159190 -0.160217 -0.264931 -0.154571 -0.173217 -0.173195 -0.183220 0.023429 0.026285 0.483415 0.381232 0.303722 0.322875 -0.446076 0.277143 -0.326821 -0.318779 -0.323931 -0.330354 -0.375544 -0.306346 0.271887 0.315204 0.284057 0.293587 0.275630 0.283700 0.295570 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 23 24 Cl F F F O O O O O N N C C C C C C C C C C C C C 0.017881 -0.159223 -0.159190 -0.160217 -0.264931 -0.154571 -0.173217 -0.173195 -0.183220 0.023429 0.026285 0.483415 0.381232 0.303722 0.322875 -0.130872 0.277143 -0.326821 -0.034722 -0.030344 -0.054724 -0.091844 -0.010776 0.271887 0.00000 1.06095193e+00 1.65558495e+00 -1.02478195e+00 2.98307984e+02 -6.94653585e+00 1.92670347e+02 9.74567003e+00 3.36652022e+00 1.16108383e+02 -9.4838 -4.0553 -0.0019 -0.0017 -0.0013 2.1890 10.9249 16.3091 23.1979 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 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|A|A|A|A|A|A|A|A|A 10.8263 16.2721 23.1882 28.7443 31.8036 84.2342 85.9422 90.7492 132.6575 137.8769 151.2287 165.1216 180.5298 197.5933 236.7760 253.8372 274.3301 313.7343 326.0148 354.4881 363.5735 377.9827 393.7534 424.4835 435.7041 446.8154 470.3947 480.2025 529.1767 548.3810 565.8166 594.4463 611.8183 639.2721 645.1190 658.4825 664.9427 687.2983 706.6867 729.1069 738.3252 757.3006 774.2618 831.1628 833.2308 849.8090 896.2706 898.0727 922.1513 964.8786 977.1443 990.1462 1020.6181 1032.5953 1036.4953 1046.9078 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