Gaussian 09 GINC-KIMIK2062 CBGUSER 000100265 EM64L-G09RevD.01 25-Jul-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 266.09951919999986 0 1 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18314.inp" -scrdir="/scratch/" chk=000100265.chk nprocshared=4 mem=3GB #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 000100265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 2 2 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 17 17 17 18 9 18 22 23 24 13 14 16 13 15 17 14 15 18 19 20 21 1.3659 1.3659 1.3648 1.366 1.3658 1.3648 1.2447 1.3816 1.3972 1.0147 1.0191 1.0192 1.3949 1.3949 1.4915 1.395 1.3949 1.4916 1.3948 1.3949 1.4542 1.0875 1.0872 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 8 8 23 13 13 14 13 13 15 14 14 15 10 10 11 10 10 12 11 11 12 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 23 24 24 14 16 16 15 17 17 15 18 18 11 19 19 12 20 20 12 21 21 2 3 10 3 10 10 5 6 11 6 11 11 8 12 12 119.9531 116.7262 123.1986 106.8449 106.8264 106.0292 120.0042 119.9952 120.0006 119.9993 120.0001 120.0005 119.9905 119.9993 120.0102 119.9912 120.0094 119.9994 120.0055 119.9324 120.0615 120.0093 118.7417 121.2217 105.1141 105.5623 113.6256 105.5553 113.5888 112.6206 105.1139 105.5558 113.6221 105.5689 113.5901 112.6167 122.7432 120.4247 116.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 22 22 9 9 22 22 14 14 16 16 13 13 16 16 13 13 13 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 15 15 18 18 14 14 18 18 14 14 15 15 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 23 24 23 24 7 12 7 12 11 19 11 19 12 20 12 20 1 2 3 1 2 3 10 19 10 19 12 21 12 21 4 5 6 4 5 6 10 20 10 20 11 21 11 21 7 8 7 8 121.3265 -125.5338 -54.7844 58.3554 0.0062 -179.0829 175.8545 -3.2346 -0.0043 -179.9955 179.9989 0.0078 0.0046 -179.7113 -179.9987 0.2854 179.9999 -59.8976 60.0331 0.0032 120.1056 -119.9637 -0.0006 179.9905 -179.9533 0.0379 0.0054 -178.1169 179.958 1.8358 179.9438 -59.9557 59.9909 -0.0089 120.0916 -119.9617 0.0002 179.7157 179.9434 -0.3411 -0.0052 178.0696 -179.9484 -1.8736 -26.0483 153.0631 153.8949 -26.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38622 LenC2= 6262 LenP2D= 20960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.73D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00070 0.00294 0.01366 0.01492 0.01606 0.01723 0.01845 0.01920 0.02096 0.02134 0.02165 0.02186 0.02209 0.02371 0.03682 0.04313 0.09946 0.10637 0.10728 0.11212 0.14827 0.15368 0.15885 0.16079 0.16421 0.17255 0.19790 0.21759 0.22456 0.23278 0.23423 0.23725 0.24044 0.24788 0.25014 0.25141 0.25163 0.25521 0.27108 0.27647 0.29537 0.33337 0.34749 0.35129 0.35177 0.35381 0.35698 0.37615 0.41696 0.42621 0.43503 0.44366 0.44921 0.45307 0.45820 0.46536 0.47096 0.47672 0.48620 0.49700 0.51682 0.51900 0.52146 0.57555 0.83549 RFO step: Lambda=-4.37692713D-07. 1 2 3 0.00131280 0.00000135 0.00000000 0.00000192 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.66620 2.67195 2.68836 2.67780 2.66661 2.68632 2.39662 2.68375 2.62637 1.92913 1.94752 1.94580 2.66845 2.66269 2.84719 2.66381 2.67036 2.84485 2.67396 2.67252 2.85523 2.06694 2.06839 2.06866 2.13185 2.00411 2.13465 1.92612 1.92735 1.92821 2.10967 2.08385 2.08916 2.11031 2.08808 2.08399 2.08592 2.04105 2.15565 2.07387 2.10514 2.10414 2.09446 2.12119 2.06738 2.09188 2.07583 2.11509 1.86966 1.85281 1.96490 1.85015 1.96164 1.95674 1.86785 1.84745 1.95841 1.85347 1.96579 1.96262 2.12686 2.12454 2.03167 0.91031 -1.22668 -2.06515 2.08104 -0.00629 -3.13189 2.95679 -0.16881 -0.00547 -3.13755 -3.11274 0.03836 -0.01240 3.11073 3.09478 -0.06528 -2.64249 -0.52923 1.55287 0.53301 2.64626 -1.55482 0.01123 -3.13987 -3.08693 0.04516 0.00089 -3.11107 3.09915 -0.01281 -2.62308 -0.51391 1.57961 0.56128 2.67046 -1.51921 0.02447 -3.09922 3.13123 0.00754 -0.01877 3.09251 -3.12312 -0.01184 -0.36038 2.76524 2.74486 -0.41271 -0.00012 -0.00006 0.00014 -0.00031 0.00008 0.00020 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00004 -0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00039 -0.00015 0.00042 -0.00091 0.00033 0.00050 -0.00008 0.00008 -0.00018 -0.00003 -0.00007 -0.00003 0.00003 -0.00001 -0.00028 0.00023 -0.00019 -0.00019 -0.00009 -0.00009 0.00027 -0.00003 -0.00001 0.00003 0.00021 -0.00008 0.00000 -0.00027 -0.00020 -0.00010 -0.00008 0.00010 -0.00002 0.00004 -0.00047 0.00040 -0.00008 -0.00039 0.00047 -0.00010 0.00019 -0.00009 0.00015 -0.00003 -0.00012 0.00006 -0.00034 0.00028 0.00014 0.00002 0.00006 -0.00018 0.00007 -0.00012 0.00016 0.00008 0.00037 -0.00033 0.00000 -0.00030 0.00007 -0.00032 0.00025 0.00060 0.00104 -0.00043 0.00002 -0.00047 -0.00058 0.00062 0.00052 0.00008 0.00006 -0.00016 -0.00018 -0.00046 -0.00051 -0.00021 -0.00027 -0.00134 -0.00106 -0.00133 -0.00158 -0.00130 -0.00156 0.00035 0.00036 0.00103 0.00104 -0.00040 -0.00064 -0.00109 -0.00134 -0.00204 -0.00156 -0.00220 -0.00137 -0.00088 -0.00152 0.00041 0.00046 0.00020 0.00026 0.00002 0.00026 0.00025 0.00049 0.00054 0.00064 0.00031 0.00042 -0.00016 -0.00002 0.00016 -0.00029 -0.00001 0.00024 0.00001 -0.00005 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00007 0.00005 0.00001 0.00002 -0.00001 -0.00008 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00020 0.00005 0.00003 0.00001 -0.00016 0.00014 0.00001 0.00029 -0.00028 0.00002 0.00012 -0.00014 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00006 -0.00002 0.00012 -0.00011 0.00005 0.00000 0.00014 -0.00008 0.00006 -0.00018 0.00002 0.00005 0.00007 0.00006 0.00001 -0.00020 0.00004 0.00009 -0.00013 -0.00045 -0.00066 -0.00016 -0.00037 0.00017 0.00022 -0.00013 -0.00008 0.00018 -0.00005 0.00035 0.00012 -0.00020 0.00019 -0.00037 0.00002 -0.00174 -0.00152 -0.00171 -0.00157 -0.00136 -0.00154 -0.00008 0.00015 -0.00041 -0.00018 -0.00001 0.00032 0.00033 0.00065 0.00172 0.00181 0.00175 0.00140 0.00148 0.00142 0.00011 -0.00027 0.00017 -0.00021 -0.00001 -0.00033 -0.00008 -0.00040 -0.00107 -0.00113 -0.00101 -0.00106 -0.00055 -0.00017 0.00058 -0.00120 0.00032 0.00074 -0.00006 0.00003 -0.00014 -0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00019 0.00016 -0.00014 -0.00018 -0.00007 -0.00010 0.00018 -0.00003 -0.00001 0.00004 0.00021 -0.00005 -0.00004 -0.00007 -0.00015 -0.00008 -0.00006 -0.00006 0.00013 0.00005 -0.00019 0.00012 -0.00006 -0.00027 0.00033 -0.00009 0.00022 -0.00013 0.00012 -0.00005 -0.00006 0.00004 -0.00022 0.00018 0.00019 0.00002 0.00020 -0.00026 0.00013 -0.00030 0.00018 0.00013 0.00044 -0.00027 0.00002 -0.00050 0.00012 -0.00023 0.00011 0.00014 0.00039 -0.00059 -0.00035 -0.00030 -0.00035 0.00049 0.00044 0.00026 0.00002 0.00019 -0.00006 -0.00066 -0.00033 -0.00058 -0.00025 -0.00307 -0.00258 -0.00303 -0.00315 -0.00265 -0.00310 0.00027 0.00051 0.00062 0.00087 -0.00040 -0.00033 -0.00076 -0.00069 -0.00032 0.00025 -0.00045 0.00003 0.00060 -0.00010 0.00051 0.00019 0.00037 0.00005 0.00001 -0.00008 0.00017 0.00009 -0.00054 -0.00048 -0.00069 -0.00064 2.66566 2.67178 2.68894 2.67660 2.66693 2.68707 2.39655 2.68379 2.62624 1.92910 1.94747 1.94579 2.66847 2.66267 2.84701 2.66397 2.67022 2.84467 2.67389 2.67242 2.85542 2.06692 2.06838 2.06870 2.13206 2.00406 2.13461 1.92605 1.92720 1.92813 2.10961 2.08379 2.08928 2.11036 2.08789 2.08411 2.08586 2.04078 2.15598 2.07378 2.10536 2.10401 2.09458 2.12114 2.06732 2.09191 2.07561 2.11527 1.86985 1.85283 1.96510 1.84989 1.96177 1.95644 1.86803 1.84758 1.95885 1.85320 1.96581 1.96212 2.12697 2.12432 2.03178 0.91045 -1.22629 -2.06575 2.08069 -0.00659 -3.13224 2.95728 -0.16837 -0.00520 -3.13753 -3.11256 0.03830 -0.01306 3.11040 3.09419 -0.06553 -2.64556 -0.53181 1.54984 0.52986 2.64361 -1.55792 0.01149 -3.13935 -3.08631 0.04603 0.00049 -3.11140 3.09839 -0.01350 -2.62340 -0.51366 1.57916 0.56131 2.67106 -1.51931 0.02498 -3.09903 3.13160 0.00759 -0.01876 3.09243 -3.12295 -0.01175 -0.36092 2.76476 2.74416 -0.41335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000044 0.006069 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.361883e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 17 17 17 18 9 18 22 23 24 13 14 16 13 15 17 14 15 18 19 20 21 1.4109 1.4139 1.4226 1.417 1.4111 1.4215 1.2682 1.4202 1.3898 1.0208 1.0306 1.0297 1.4121 1.409 1.5067 1.4096 1.4131 1.5054 1.415 1.4142 1.5109 1.0938 1.0945 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 8 8 23 13 13 14 13 13 15 14 14 15 10 10 11 10 10 12 11 11 12 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 23 24 24 14 16 16 15 17 17 15 18 18 11 19 19 12 20 20 12 21 21 2 3 10 3 10 10 5 6 11 6 11 11 8 12 12 122.146 114.8273 122.3067 110.3585 110.4289 110.4783 120.8753 119.3959 119.6998 120.9119 119.6382 119.4036 119.5146 116.9434 123.5097 118.824 120.6156 120.5581 120.0038 121.5355 118.4524 119.8557 118.936 121.1859 107.1236 106.1582 112.5806 106.0056 112.3939 112.1129 107.0199 105.8514 112.2089 106.1961 112.6315 112.4498 121.86 121.7274 116.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 18 18 22 22 9 9 22 22 14 14 16 16 13 13 16 16 13 13 13 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 15 15 18 18 14 14 18 18 14 14 15 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 23 24 23 24 7 12 7 12 11 19 11 19 12 20 12 20 1 2 3 1 2 3 10 19 10 19 12 21 12 21 4 5 6 4 5 6 10 20 10 20 11 21 11 21 7 8 7 52.1571 -70.2834 -118.3246 119.235 -0.3604 -179.444 169.4115 -9.6721 -0.3131 -179.7684 -178.3471 2.1976 -0.7105 178.2315 177.3176 -3.7404 -151.4035 -30.3229 88.973 30.5391 151.6197 -89.0844 0.6434 -179.9011 -176.8681 2.5875 0.0508 -178.2513 177.568 -0.7341 -150.2915 -29.4447 90.5048 32.1593 153.0061 -87.0445 1.4021 -177.5723 179.4063 0.432 -1.0754 177.1877 -178.9416 -0.6784 -20.6483 158.4367 157.2687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.09951919999986 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13097 0.86126 1.02932 0.90194 1.40963 1.11408 1.41120 0.48634 0.30130 0.49710 1.13098 0.86126 1.02931 0.90487 1.28560 1.41015 1.23678 0.40544 0.49626 0.37914 1.13098 0.86126 1.02906 0.90470 1.31745 1.40820 1.20782 0.42523 0.49583 0.36066 1.13097 0.86127 1.02839 0.90143 1.19416 1.33208 1.41076 0.35313 0.44002 0.49845 1.13098 0.86126 1.02925 0.90476 1.34302 1.37513 1.21462 0.45126 0.46448 0.36478 1.13098 0.86126 1.02935 0.90474 1.32101 1.38252 1.22933 0.43680 0.46790 0.37437 1.13251 0.85917 0.97615 0.85439 1.32195 1.03606 1.02444 0.44402 0.22554 0.34019 1.15911 0.83123 0.82490 0.69360 0.91400 1.02277 1.17516 0.11320 0.26701 0.44701 1.15949 0.83083 0.86487 0.79853 0.82145 1.17961 1.02639 0.09737 0.43984 0.21620 1.17423 0.81399 0.75760 0.36341 0.91075 0.92093 0.82481 -0.15991 -0.16411 0.23443 1.17423 0.81398 0.75633 0.36659 0.94845 0.87970 0.82910 -0.20904 -0.09590 0.22435 1.17428 0.81382 0.76181 0.38506 0.93376 0.93220 0.78373 -0.10535 -0.29102 0.21888 1.17432 0.81388 0.75339 0.57836 0.96358 0.92806 0.74492 0.20674 0.07506 0.19616 1.17435 0.81385 0.75397 0.62502 0.91786 0.98940 0.72037 0.12718 0.22427 0.18706 1.17432 0.81386 0.74934 0.61329 0.94568 0.94662 0.74803 0.21714 0.11484 0.22549 1.17468 0.81375 0.81861 0.28388 0.85575 0.78866 0.71651 0.11128 0.10844 0.07735 1.17468 0.81374 0.81862 0.28712 0.71214 0.93125 0.71696 0.10650 0.11382 0.08061 1.17444 0.81392 0.79087 0.20689 0.89905 0.85473 0.77504 0.08561 0.07641 0.13602 0.51205 0.19597 0.50685 0.17621 0.51634 0.21626 0.50273 0.18876 0.50993 0.20530 0.50952 0.20566 -3.8560 3.4175 2.4661 5.7123 -89.6224 -122.1000 -101.3413 -12.7641 -10.3955 -3.2637 14.7321 -17.7454 3.0133 -12.7641 -10.3955 -3.2637 -95.2040 -1.4374 -0.1405 30.8262 78.7901 42.4310 -6.9538 -0.9890 7.6156 12.4965 -2646.3507 -2656.1687 -257.7537 -198.4214 -183.3309 -95.5508 -17.9231 -4.2811 -2.4885 -1118.6292 -546.0574 -467.9101 -43.2833 -22.5042 -3.5980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.09951919999986 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272571 0.000000 2.265306 2.265460 0.000000 7.233864 6.420277 6.636520 0.000000 6.427129 4.998991 5.558973 2.273713 0.000000 6.641563 5.556322 6.531939 2.264767 2.265179 0.000000 4.937190 6.390028 5.823349 6.434027 7.268170 6.677622 0.000000 6.428858 7.295110 6.701884 5.060645 6.505080 5.922562 2.323959 0.000000 7.500956 8.580860 7.892343 6.308346 7.887430 7.215944 2.817693 1.420181 0.000000 2.427588 2.427438 2.430554 4.819374 4.216314 4.506151 4.254553 4.887872 6.197571 0.000000 4.820087 4.206408 4.499203 2.426304 2.427435 2.433423 4.856380 4.351545 5.765781 2.429063 0.000000 4.223516 4.839305 4.506893 4.217432 4.843269 4.498295 2.430369 2.466225 3.803880 2.445736 2.446756 0.000000 3.679828 2.818702 3.267163 3.675829 2.820653 3.285213 5.095993 5.162550 6.565193 1.412080 1.409626 2.841328 0.000000 2.827024 3.680908 3.269981 5.042424 5.052562 5.002938 2.855700 3.706100 4.925121 1.409034 2.814891 1.415001 2.453860 0.000000 5.045672 5.045650 5.011616 2.825126 3.686325 3.254792 3.695123 2.952564 4.360673 2.816496 1.413094 1.414234 2.455701 2.444176 0.000000 1.410895 1.413935 1.422617 6.152127 5.147600 5.670123 5.197291 6.201827 7.431575 1.506670 3.808555 3.823040 2.520435 2.521723 4.322724 0.000000 6.151126 5.136949 5.663983 1.417029 1.411110 1.421542 6.183093 5.312068 6.673491 3.809438 1.505430 3.820577 2.520358 4.319304 2.520317 5.040284 0.000000 5.102453 6.143976 5.616362 5.222561 6.221378 5.680404 1.268234 1.389817 2.459457 3.801790 3.858732 1.510924 4.350480 2.494510 2.577268 5.013080 5.096929 0.000000 4.024271 2.509127 3.356156 4.020774 2.507995 3.386264 6.164294 6.234759 7.643663 2.182539 2.179715 3.935105 1.093779 3.445755 3.447570 2.734324 2.735325 5.444079 0.000000 2.533989 4.042539 3.388198 6.105795 6.125407 6.053200 2.509410 3.981818 4.985095 2.190135 3.908943 2.162414 3.452918 1.094547 3.426519 2.754713 5.412763 2.649167 4.360882 0.000000 6.112147 6.101873 6.078748 2.498919 4.009820 3.292619 4.046941 2.698399 4.001281 3.910533 2.166116 2.191281 3.436420 3.445218 1.094689 5.416945 2.705077 2.833762 4.337052 4.339986 0.000000 6.809091 7.391760 6.800212 4.301790 5.928632 5.472621 3.243007 1.020850 2.067979 4.977842 4.008658 2.659340 4.998240 3.994860 2.676003 6.373232 4.764099 2.119028 6.014713 4.481888 2.182758 0.000000 7.416373 8.700131 7.798342 7.013804 8.441597 7.942206 2.719324 2.024197 1.030581 6.358288 6.267631 4.113658 6.903279 5.022897 4.901461 7.456486 7.304092 2.695288 7.986618 4.887789 4.717580 2.741138 0.000000 7.763593 8.891781 8.408409 6.724571 8.318405 7.381846 2.942191 2.024347 1.029675 6.574790 6.147162 4.185544 6.953578 5.288628 4.739412 7.801543 7.027604 2.809877 8.032890 5.307045 4.344560 2.745715 1.692581 0.000000 0.3602811 0.3162645 0.1814678 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= 184 184 184 185 185 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38622 LenC2= 6230 LenP2D= 20774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1128.77926010242 -1128.14660369012 0.632656412293 -1128.85661871806 -0.710015027937 -1129.09741316198 -0.240794443922 -1129.10683084972 -0.009417687736 -1129.12257617656 -0.015745326848 -1129.12347763503 -0.000901458468 -1129.12361959014 -0.000141955112 -1129.12364886725 -0.000029277106 -1129.12365660565 -0.000007738403 -1129.12370870801 -0.000052102358 -1129.12370753083 0.000001177186 -1129.12370916399 -0.000001633167 -1129.12370919853 -0.000000034538 -1129.12370924561 -0.000000047081 -1129.12370925146 -0.000000005853 -1129.12370925155 -0.000000000082 -1129.12370925155 -0.000000000006 -1129.12370925 18 1.125710624278e+03 -5.435321635469e+03 1.794735061061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51706075e+00 1.34455555e+00 9.70254148e-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 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.016750637 -0.037321861 0.000121962 0.023764249 0.013126199 -0.036006743 0.021786958 0.012398443 0.039264328 -0.040861796 0.014032189 -0.002136472 0.022670002 0.008152729 0.038230233 0.025831693 0.009331092 -0.036489046 -0.004994886 -0.024976731 -0.009187109 0.029265080 0.004519449 -0.004196846 -0.025048597 0.003435269 0.005216814 -0.004914633 -0.002524624 -0.001815912 -0.002659877 0.000606465 0.001016016 0.006316388 0.015516052 0.005726238 0.014973246 0.007914566 0.000974546 0.003169645 -0.011921023 0.000042508 0.000000761 0.009983821 -0.000359291 -0.016961657 0.006104272 -0.001438989 -0.002982348 -0.019383413 -0.001209771 -0.021975360 -0.003124946 0.004172103 0.005125925 0.002430116 0.000126957 -0.003511569 -0.004052179 -0.001276970 -0.003871395 0.002977933 -0.001148776 0.012224909 0.007000555 0.003369268 -0.007806604 -0.013641408 0.012075221 -0.012789494 -0.000582963 -0.015070269 0.040861796 0.015532336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.16051859585 -1129.16056825999 -0.000049664146 -1129.16056789618 0.000000363811 -1129.16056870436 -0.000000808182 -1129.16056871831 -0.000000013945 -1129.16056874285 -0.000000024545 -1129.16056874374 -0.000000000886 -1129.16056874379 -0.000000000053 -1129.16056874381 -0.000000000013 -1129.16056874 9 1.124319105982e+03 -5.384191934492e+03 1.770052137379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.328558 -24.328035 -24.323638 -24.323362 -24.321668 -24.317285 -18.767992 -14.082124 -14.043011 -10.178380 -10.173962 -10.037005 -9.986856 -9.984321 -9.976576 -9.976262 -9.976191 -9.968054 -1.211684 -1.207332 -1.137876 -1.133381 -1.130529 -1.126060 -0.988226 -0.920113 -0.855442 -0.781614 -0.777833 -0.744970 -0.677843 -0.670710 -0.629308 -0.600850 -0.583485 -0.561965 -0.544075 -0.537893 -0.533480 -0.532124 -0.504550 -0.497156 -0.492844 -0.486622 -0.476775 -0.455059 -0.414768 -0.410701 -0.409247 -0.406074 -0.404966 -0.398368 -0.395802 -0.384961 -0.383110 -0.380884 -0.379403 -0.375534 -0.365990 -0.364248 -0.361803 -0.360225 -0.354727 -0.294055 -0.287254 -0.257843 -0.241246 -0.236240 -0.122331 -0.117239 -0.050559 0.003983 0.010639 0.016217 0.023392 0.028176 0.028880 0.042059 0.062239 0.083338 0.091775 0.099309 0.112492 0.115035 0.127163 0.142579 0.157359 0.179968 0.186260 0.201089 0.212657 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22.046929 22.050417 15.964764 15.964796 15.956079 15.952939 15.952940 15.952970 15.953678 15.953410 15.952973 3.294744 3.294249 3.867399 3.867252 3.878816 3.878176 2.339524 2.280126 1.574236 1.812421 1.852080 1.897204 2.346119 2.171351 1.822434 2.350133 2.014470 1.679981 2.551002 2.708361 2.712015 2.696141 1.703170 1.785416 1.424395 1.327691 1.789464 1.719729 2.454798 3.084379 2.638026 3.050258 2.313672 2.006581 2.042536 2.759324 2.681388 3.099080 3.074089 3.250776 3.103239 2.874097 2.337949 3.304158 2.566229 1.472844 1.408497 2.019948 2.326544 1.832863 1.697527 1.724160 2.261294 3.181933 2.690639 3.322491 3.018323 3.943520 2.588078 1.517238 3.172745 2.085479 2.095779 2.151160 1.520160 1.430097 1.429429 1.979982 1.924059 2.041270 1.865222 2.642629 1.477786 1.521769 1.327516 1.349664 1.858804 1.478159 1.277190 1.865518 1.949001 1.811481 1.704601 1.833242 1.817162 1.828218 1.654661 1.954021 2.003828 2.489990 2.130595 2.053252 2.454479 1.852614 2.253126 2.516001 2.073899 1.845521 1.909937 2.026135 1.959132 2.023920 2.954735 2.031058 3.102992 2.496868 2.082382 2.131427 2.502455 2.560136 2.593036 2.764259 2.824386 2.894654 3.240311 3.115774 3.251977 2.934360 2.825946 2.877862 3.228193 2.880060 3.159310 3.139666 2.908213 3.018298 2.988131 3.216075 3.198310 3.197066 3.070259 3.007009 3.070166 3.124963 3.201722 3.340827 3.190195 3.298011 3.343770 3.286805 3.427825 3.345394 3.404580 3.412008 3.484366 2.865657 2.793312 3.521240 2.978201 5.150431 6.314615 6.339818 6.345133 6.357697 6.462757 6.457274 57.407470 57.394091 57.395692 57.409131 57.405134 57.400101 57.396424 57.398093 57.385267 80.093342 80.053448 105.844728 135.441450 135.439815 135.438715 135.437987 135.432614 135.432000 1.124319105982D+03 PT6185.900S 2017-07-25T23:42:37.000+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 F F F F F F O N N C C C C C C C C C H H H H H H -0.143131 -0.139796 -0.141191 -0.150657 -0.139542 -0.138271 -0.214421 -0.448011 -0.434587 0.323851 0.312226 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.32856 -24.32804 -24.32364 -24.32336 -24.32167 -24.31728 -18.76799 -14.08212 -14.04301 -10.17838 -10.17396 -10.03700 -9.98686 -9.98432 -9.97658 -9.97626 -9.97619 -9.96805 -1.21168 -1.20733 -1.13788 -1.13338 -1.13053 -1.12606 -0.98823 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13103 0.86123 1.03147 0.91314 1.40464 1.15388 1.35046 0.49347 0.34777 0.46676 1.13103 0.86123 1.03102 0.91344 1.19289 1.37133 1.34487 0.36908 0.47891 0.46507 1.13105 0.86123 1.03216 0.91325 1.38883 1.39660 1.11824 0.48595 0.49287 0.33704 1.13103 0.86123 1.03067 0.91367 1.23807 1.32369 1.34710 0.40787 0.44238 0.46750 1.13103 0.86123 1.03130 0.91299 1.16802 1.38956 1.35178 0.36211 0.47952 0.46754 1.13105 0.86123 1.03228 0.91318 1.40361 1.38434 1.11568 0.50058 0.47823 0.33433 1.13254 0.85917 0.97449 0.86315 1.30479 1.02690 1.03932 0.45216 0.23161 0.37114 1.15918 0.83120 0.82592 0.71172 0.89736 1.02436 1.16340 0.13178 0.22731 0.42442 1.15942 0.83105 0.85110 0.77097 0.88217 1.10475 1.04453 0.22812 0.34662 0.27708 1.17428 0.81402 0.75658 0.39081 0.90119 0.90924 0.82186 -0.15252 -0.17976 0.23724 1.17428 0.81402 0.75576 0.38970 0.93747 0.86908 0.82625 -0.19493 -0.12462 0.22915 1.17436 0.81390 0.75610 0.44490 0.90945 0.91833 0.77811 -0.09348 -0.27939 0.22731 1.17437 0.81391 0.75256 0.61525 0.96507 0.91619 0.73230 0.19556 0.08996 0.20076 1.17439 0.81387 0.75472 0.62971 0.91003 0.98259 0.71346 0.08652 0.21678 0.18921 1.17436 0.81390 0.75035 0.61271 0.93579 0.93760 0.74141 0.17868 0.10814 0.21756 1.17487 0.81371 0.81228 0.36811 0.81894 0.77486 0.69358 0.10450 0.10257 0.07546 1.17487 0.81370 0.81151 0.37596 0.69089 0.90148 0.69435 0.09995 0.10926 0.07771 1.17451 0.81396 0.78825 0.24280 0.88788 0.85045 0.75772 0.12046 0.07089 0.15603 0.50596 0.19601 0.50289 0.18433 0.51129 0.22107 0.49287 0.17147 0.49485 0.19155 0.49609 0.19328 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 F F F F F F O N N C C C C C C C C C H H H H H H -0.153837 -0.158873 -0.157221 -0.163221 -0.155068 -0.154508 -0.255259 -0.396644 -0.495811 0.327061 0.323829 0.350413 -0.455932 -0.471276 -0.470510 0.261127 0.250316 0.137055 0.298038 0.312779 0.267642 0.335661 0.313601 0.310637 0.00000 -1.19583304e+00 3.51302990e-01 2.99855921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0395 0.8929 0.7622 3.2583 -98.7926 -117.7456 -102.9490 1.5792 -0.8895 -1.2755 7.7031 -11.2499 3.5467 1.5792 -0.8895 -1.2755 -22.3212 -25.9546 -10.3524 -1.7996 -3.2184 -16.7685 2.1382 -6.0877 7.0886 10.6217 -3248.2078 -2746.7513 -276.9469 166.8237 147.3615 -78.3681 37.8567 36.1404 63.1134 -998.9194 -599.6515 -486.7940 -11.1026 -17.0704 -3.0941 0 -1129.1605687 5.74E-9 8.555E-5 5.7270942,-8.3640144,2.6369202,1.1740904,-0.6613476,-0.9483035 C01 [X(C9H6F6N2O1)] -1.195833 0.351303 0.2998559 @ 0.000018746 0.000100652 0.000062599 -0.000036729 -0.000033902 0.000039724 0.000031061 -0.000014136 0.000140189 0.000238863 -0.000158094 -0.000139569 0.000075400 0.000023247 0.000014020 0.000018005 0.000036998 -0.000199739 0.000021075 0.000038555 -0.000001530 0.000029628 -0.000038000 0.000007585 -0.000033878 0.000011851 0.000013151 0.000016713 -0.000027268 0.000043575 -0.000048974 0.000042998 -0.000036778 0.000032559 0.000026470 -0.000002409 0.000053221 -0.000036371 -0.000003477 -0.000018423 0.000020487 -0.000033334 0.000052594 -0.000023749 0.000010768 -0.000052564 -0.000040607 -0.000263093 -0.000334329 0.000050571 0.000344540 -0.000054865 -0.000021585 0.000025464 -0.000014416 0.000008164 0.000004739 -0.000008043 0.000001004 -0.000000274 0.000014634 0.000018958 -0.000009767 -0.000009376 -0.000006247 -0.000013704 -0.000002196 0.000016368 -0.000006761 0.000011294 0.000003634 0.000004080 266.09951919999986 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000100265 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H6F6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.09951919999986 0 1 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12690.inp" -scrdir="/scratch/" chk=000100265-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 000100265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 2 2 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 (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| 0.000357 0.000088 0.120389 0.028600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.753851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.6601318973 192 456 192 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.09951919999986 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272571 0.000000 2.265306 2.265461 0.000000 7.233863 6.420277 6.636520 0.000000 6.427128 4.998990 5.558972 2.273713 0.000000 6.641563 5.556322 6.531939 2.264767 2.265179 0.000000 4.937189 6.390028 5.823349 6.434026 7.268170 6.677622 0.000000 6.428858 7.295109 6.701884 5.060644 6.505079 5.922562 2.323959 0.000000 7.500956 8.580860 7.892343 6.308345 7.887429 7.215944 2.817693 1.420181 0.000000 2.427587 2.427438 2.430554 4.819374 4.216314 4.506151 4.254553 4.887873 6.197571 0.000000 4.820088 4.206408 4.499204 2.426303 2.427434 2.433422 4.856380 4.351545 5.765781 2.429064 0.000000 4.223517 4.839305 4.506894 4.217431 4.843268 4.498295 2.430369 2.466224 3.803880 2.445737 2.446756 0.000000 3.679828 2.818702 3.267163 3.675829 2.820653 3.285213 5.095993 5.162549 6.565192 1.412080 1.409626 2.841328 0.000000 2.827024 3.680908 3.269982 5.042423 5.052561 5.002938 2.855700 3.706099 4.925121 1.409034 2.814891 1.415001 2.453859 0.000000 5.045672 5.045650 5.011616 2.825125 3.686324 3.254792 3.695124 2.952564 4.360673 2.816496 1.413094 1.414234 2.455701 2.444175 0.000000 1.410895 1.413935 1.422617 6.152126 5.147599 5.670123 5.197291 6.201827 7.431576 1.506670 3.808555 3.823041 2.520435 2.521723 4.322724 0.000000 6.151126 5.136949 5.663984 1.417029 1.411109 1.421542 6.183094 5.312068 6.673491 3.809438 1.505429 3.820577 2.520358 4.319304 2.520318 5.040284 0.000000 5.102454 6.143976 5.616362 5.222560 6.221377 5.680404 1.268235 1.389817 2.459457 3.801791 3.858732 1.510923 4.350480 2.494510 2.577267 5.013081 5.096929 0.000000 4.024271 2.509126 3.356156 4.020774 2.507995 3.386264 6.164294 6.234760 7.643663 2.182539 2.179715 3.935106 1.093779 3.445755 3.447571 2.734323 2.735326 5.444080 0.000000 2.533990 4.042540 3.388198 6.105794 6.125406 6.053200 2.509409 3.981817 4.985095 2.190135 3.908943 2.162414 3.452917 1.094547 3.426519 2.754713 5.412763 2.649167 4.360882 0.000000 6.112147 6.101873 6.078748 2.498919 4.009820 3.292619 4.046941 2.698398 4.001280 3.910533 2.166116 2.191281 3.436420 3.445217 1.094689 5.416945 2.705078 2.833761 4.337053 4.339985 0.000000 6.809090 7.391760 6.800212 4.301789 5.928631 5.472621 3.243008 1.020850 2.067980 4.977843 4.008658 2.659340 4.998239 3.994860 2.676003 6.373233 4.764099 2.119028 6.014714 4.481888 2.182757 0.000000 7.416373 8.700131 7.798343 7.013804 8.441597 7.942206 2.719324 2.024198 1.030582 6.358289 6.267631 4.113658 6.903279 5.022897 4.901461 7.456487 7.304093 2.695289 7.986619 4.887788 4.717580 2.741138 0.000000 7.763593 8.891781 8.408409 6.724571 8.318404 7.381846 2.942191 2.024347 1.029675 6.574791 6.147163 4.185544 6.953578 5.288628 4.739412 7.801543 7.027605 2.809877 8.032890 5.307045 4.344560 2.745716 1.692581 0.000000 C9H6F6N2O 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 0 266.09951919999986 AuxInfo=1/0/N:14,15,13,12,10,11,18,16,17,1,2,3,4,5,6,9,8,7/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.1/rA:24FFFFFFO1NNC3C3C3C3C3C3CCC3HHHHHH/rB:;;;;;;;s8;;;;s10s11;s10s12;s11s12;s1s2s3s10;s4s5s6s11;s7s8s12;s13;s14;s15;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3602811 0.3162645 0.1814678 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= 7260 NPrTT= 38622 LenC2= 6230 LenP2D= 20774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1128.81532643465 -1128.14108915142 0.674237283229 -1128.72737740896 -0.586288257537 -1129.06755310638 -0.340175697427 -1129.13705012730 -0.069497020914 -1129.15339502049 -0.016344893189 -1129.15999384501 -0.006598824518 -1129.16048981689 -0.000495971889 -1129.16054868434 -0.000058867450 -1129.16055785102 -0.000009166678 -1129.16057652701 -0.000018675991 -1129.16057653178 -0.000000004767 -1129.16057673949 -0.000000207706 -1129.16057677185 -0.000000032369 -1129.16057679459 -0.000000022737 -1129.16057679603 -0.000000001442 -1129.16057679616 -0.000000000123 -1129.16057679615 0.000000000006 -1129.16057680 18 1.124319021340e+03 -5.384191773523e+03 1.770052043489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254500. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 2.70D+02 9.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 1.26D+02 2.46D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 4.01D-01 9.28D-02. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 4.25D-04 2.87D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 1.11D-07 2.75D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 1.43D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 4.03D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.638 4.836 131.719 0.397 3.354 66.223 269.883 5.098 268.849 1.283 17.740 113.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.800S 2017-07-25T23:48:11.000+02:00 -24.32856 -24.32803 -24.32364 -24.32336 -24.32167 -24.31728 -18.76799 -14.08212 -14.04301 -10.17838 -10.17396 -10.03700 -9.98686 -9.98433 -9.97658 -9.97627 -9.97619 -9.96806 -1.21168 -1.20733 -1.13788 -1.13338 -1.13053 -1.12606 -0.98823 -0.92011 -0.85544 -0.78162 -0.77783 -0.74497 -0.67784 -0.67071 -0.62931 -0.60085 -0.58349 -0.56197 -0.54407 -0.53789 -0.53348 -0.53212 -0.50455 -0.49716 -0.49285 -0.48662 -0.47678 -0.45506 -0.41477 -0.41070 -0.40925 -0.40607 -0.40497 -0.39837 -0.39580 -0.38496 -0.38311 -0.38088 -0.37940 -0.37554 -0.36599 -0.36425 -0.36181 -0.36022 -0.35473 -0.29406 -0.28725 -0.25784 -0.24125 -0.23624 -0.12233 -0.11724 -0.05056 0.00398 0.01064 0.01621 0.02339 0.02818 0.02888 0.04206 0.06224 0.08333 0.09177 0.09931 0.11249 0.11503 0.12716 0.14258 0.15735 0.17997 0.18626 0.20108 0.21264 0.22480 0.22597 0.23196 0.24467 0.25018 0.25727 0.26857 0.28388 0.29220 0.30460 0.31578 0.32284 0.33246 0.34290 0.35207 0.35768 0.37131 0.37716 0.38608 0.39559 0.41991 0.43601 0.44229 0.44724 0.44917 0.46388 0.46723 0.48831 0.50548 0.54209 0.54911 0.57330 0.57793 0.60906 0.61758 0.66040 0.67309 0.69408 0.70913 0.73736 0.74132 0.74685 0.75492 0.76916 0.78044 0.79909 0.81970 0.83357 0.85472 0.86386 0.88859 0.90411 0.91564 0.92490 0.93306 0.94964 0.96277 0.98521 0.98866 1.01171 1.02198 1.04238 1.05227 1.06633 1.06748 1.06994 1.09044 1.11539 1.11835 1.14481 1.19323 1.23361 1.27757 1.28965 1.38872 1.41496 1.65429 1.78166 1.79758 1.82437 1.83537 2.14262 2.17355 22.16025 22.34770 22.38808 22.47220 22.51786 22.56292 22.65233 22.65493 22.73738 31.37522 31.43966 41.52415 52.88522 52.89882 52.90640 52.91423 53.03473 53.04457 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 F F F F F F O N N C C C C C C C C C H H H H H H -0.153843 -0.158866 -0.157226 -0.163226 -0.155064 -0.154509 -0.255278 -0.396650 -0.495818 0.326954 0.323812 0.350470 -0.456078 -0.471273 -0.470344 0.261162 0.250353 0.137082 0.298071 0.312779 0.267604 0.335653 0.313599 0.310637 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 F F F F F F O N N C C C C C C C C C -0.153843 -0.158866 -0.157226 -0.163226 -0.155064 -0.154509 -0.255278 -0.060997 0.128418 0.326954 0.323812 0.350470 -0.158007 -0.158494 -0.202740 0.261162 0.250353 0.137082 0.00000 -1.19046151e+00 3.77708002e-01 2.89047670e-01 1.55638184e+02 4.83588505e+00 1.31719008e+02 3.96824420e-01 3.35378575e+00 6.62233662e+01 -4.8630 -0.0003 0.0001 0.0005 1.0584 4.6417 13.7846 17.0989 37.0663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7161 16.9559 37.0607 71.2383 85.8388 106.2289 106.9430 129.8637 142.7374 196.6265 236.5080 251.8051 265.7924 288.6032 293.6165 315.4526 317.6851 389.8294 396.2309 438.0437 440.3117 477.1422 507.2562 533.8867 567.3995 581.5167 608.0174 626.0715 636.7100 701.2132 739.1205 741.7942 765.0952 790.7279 895.6991 924.8333 937.5865 967.3573 987.6361 995.7836 999.6726 1018.2188 1032.4903 1046.5926 1096.3587 1109.7483 1181.4961 1230.6460 1267.3292 1285.3731 1296.5000 1349.2861 1395.0527 1433.4640 1445.0549 1467.7276 1591.7895 1614.7508 1625.5441 1678.3997 3157.5170 3168.8627 3176.2592 3395.6611 3514.0359 3550.3348 17.3834 18.2893 6.8637 8.2684 7.0208 2.0327 3.2992 3.0158 7.5575 4.9747 4.4763 13.4968 8.5398 8.1011 5.8484 8.8004 6.8815 8.6145 10.3624 7.7900 11.2857 10.7468 12.8210 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