Gaussian 09 GINC-KIMIK2022 CBGUSER 000293496 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.12031919999987 0 1 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3785.inp" -scrdir="/scratch/" chk=000293496.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293496 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 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 20 20 20 14 14 14 15 15 15 11 25 19 18 19 26 21 12 14 15 13 22 23 16 17 18 24 19 21 20 27 28 29 1.3406 1.3359 1.3359 1.3417 1.3348 1.3392 1.4079 0.996 1.21 1.3816 1.4596 1.0275 1.1579 1.5371 1.5672 1.5754 1.5087 1.1176 1.1186 1.4156 1.3877 1.3865 1.0884 1.4563 1.4198 1.488 1.0996 1.1058 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 18 19 7 7 7 12 12 14 11 11 11 13 13 22 12 12 16 1 1 1 2 2 3 4 4 4 5 5 6 13 13 18 13 13 19 9 9 16 8 8 9 18 18 18 27 27 28 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 19 26 26 12 14 15 14 15 15 13 22 23 22 23 23 16 17 17 2 3 11 3 11 11 5 6 11 6 11 11 18 24 24 19 21 21 16 20 20 9 17 17 27 28 29 28 29 29 112.7872 123.2004 120.6432 116.1556 114.5215 100.737 107.1235 113.4017 109.6571 110.9967 114.9751 109.8141 109.7931 109.4027 108.8413 103.3753 118.6028 121.166 120.1918 105.0271 104.4188 114.3933 104.5926 112.711 114.6519 104.1225 104.235 113.6096 105.1513 113.6888 114.9064 120.8477 120.0534 119.0973 121.6544 122.222 116.1235 119.5412 118.2186 122.24 115.3362 130.1651 114.4982 114.6717 110.8248 111.4095 106.6348 106.58 106.2339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 10 10 21 21 17 17 4 4 -1 -2 178.556 estimate D2E/DX2|estimate D2E/DX2 180.1835 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 25 25 25 19 19 26 26 18 18 26 26 7 7 7 14 14 14 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 12 12 12 14 14 14 11 11 22 22 23 23 12 12 17 17 12 12 16 16 13 13 24 24 13 13 21 21 9 9 9 16 16 16 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 11 11 11 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 12 14 15 16 20 16 20 8 17 8 17 13 22 23 13 22 23 13 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 16 17 16 17 16 17 18 24 18 24 19 21 19 21 9 20 9 20 8 9 8 9 27 28 29 27 28 29 -45.6936 -167.7552 76.1386 0.3415 -179.8186 -179.315 0.5248 179.033 -0.7148 -1.2962 178.956 -59.9951 176.1318 63.1156 54.874 -68.9991 177.9847 179.5673 55.6941 -57.322 173.0206 53.1254 -66.3855 50.1764 -69.7188 170.7703 -73.7901 166.3147 46.8038 -76.6632 42.1891 163.4141 48.1716 167.024 -71.751 174.2468 -66.9009 54.3241 -94.7964 87.4836 29.2942 -148.4258 141.5862 -36.1337 179.1571 -0.3782 -3.1 177.3647 -179.6172 0.2594 2.6988 -177.4246 1.5751 -178.258 -178.8852 1.2816 179.4726 -0.8257 -0.4111 179.2906 6.2919 -114.4896 127.4499 -173.8728 65.3457 -52.7148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8917 LenP2D= 29279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.56D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00188 0.00239 0.00645 0.00683 0.01117 0.01241 0.01463 0.01531 0.01808 0.01860 0.01919 0.02128 0.02679 0.04073 0.04454 0.05182 0.05372 0.05912 0.06516 0.07203 0.07467 0.07597 0.08259 0.08337 0.08707 0.08901 0.09339 0.09945 0.13674 0.15194 0.15862 0.15930 0.16017 0.16168 0.17001 0.17325 0.18032 0.20377 0.21460 0.23608 0.23707 0.24423 0.24604 0.25000 0.25060 0.25153 0.25258 0.25524 0.26366 0.27286 0.29922 0.30212 0.31291 0.31821 0.31954 0.33062 0.33181 0.33574 0.33710 0.34507 0.34818 0.35589 0.36242 0.37034 0.42195 0.42408 0.43222 0.45532 0.46110 0.47466 0.48542 0.49465 0.50502 0.53131 0.56100 0.57345 0.58426 0.58663 0.96716 1.26666 RFO step: Lambda=-1.33349367D-07. 1 2 3 0.00192633 0.00000380 0.00000000 0.00000307 0.00000008 0.00000008 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 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 A50 A51 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 2.68673 2.64996 2.64120 2.68173 2.63088 2.67285 2.71907 1.88164 2.38698 2.60776 2.70703 1.94003 2.26455 2.96645 2.95394 2.97725 2.87675 2.08421 2.08856 2.69955 2.66391 2.63556 2.06235 2.77861 2.70262 2.84938 2.09043 2.09043 2.07914 1.94883 2.20349 2.09540 1.98429 2.01107 1.81933 1.89367 1.94321 1.86518 1.93152 2.03530 1.87830 1.85108 1.90934 1.90973 1.87322 2.08553 2.10884 2.08803 1.86345 1.86545 1.93259 1.87062 1.94227 1.98351 1.86506 1.86338 1.89230 1.87931 1.99217 1.96490 2.10374 2.09838 2.08093 2.12873 2.10020 2.05424 2.06920 2.04794 2.16604 2.09475 2.21538 1.97305 1.94259 1.93848 1.93111 1.87923 1.88683 1.88335 3.06371 3.12320 -0.70204 -2.83679 1.38756 0.00340 3.14117 -3.13959 -0.00182 3.13002 -0.00853 -0.01026 3.13439 -1.02044 3.11091 1.11040 1.04641 -1.10542 -3.10593 -3.12567 1.00568 -0.99483 3.01833 0.94862 -1.16505 0.83958 -1.23013 2.93939 -1.23221 2.98127 0.86760 -1.14986 0.92649 3.07579 1.02873 3.10508 -1.02880 -3.13593 -1.05959 1.08972 -1.71170 1.47272 0.42403 -2.67473 2.47163 -0.62714 -3.11653 0.04342 -0.01725 -3.14049 3.11035 -0.03649 0.01165 -3.13519 0.00997 -3.12753 3.13338 -0.00411 -3.13763 0.00066 0.00908 -3.13582 1.02694 -1.06672 3.12525 -2.11871 2.07082 -0.02040 0.00006 0.00004 -0.00013 0.00004 -0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00007 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00002 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 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00005 -0.00009 0.00015 0.00018 0.00000 -0.00005 -0.00004 0.00003 0.00000 -0.00011 0.00012 0.00002 0.00000 0.00011 -0.00010 0.00004 -0.00011 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00007 0.00001 -0.00010 0.00009 0.00000 -0.00006 -0.00006 -0.00003 0.00013 -0.00011 -0.00012 -0.00015 0.00030 -0.00004 -0.00007 0.00011 -0.00025 0.00002 0.00001 0.00014 0.00004 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00008 -0.00003 0.00005 -0.00002 -0.00003 0.00002 -0.00022 0.00004 0.00009 0.00010 -0.00003 0.00007 -0.00005 0.00000 -0.00004 0.00004 0.00004 -0.00006 0.00002 -0.00011 0.00009 0.00001 -0.00015 0.00001 -0.00002 0.00004 -0.00002 0.00015 0.00029 0.00008 -0.00415 -0.00392 -0.00410 -0.00021 -0.00058 -0.00007 -0.00044 0.00019 0.00019 0.00006 0.00006 0.00180 0.00177 0.00170 0.00149 0.00146 0.00138 0.00155 0.00152 0.00145 -0.00007 -0.00008 -0.00006 0.00020 0.00019 0.00021 0.00024 0.00024 0.00025 0.00121 0.00107 0.00126 0.00119 0.00105 0.00125 0.00116 0.00102 0.00122 -0.00026 -0.00040 -0.00030 -0.00044 -0.00013 -0.00027 -0.00023 0.00002 -0.00009 0.00015 0.00022 0.00029 0.00009 0.00015 0.00015 0.00054 -0.00009 0.00030 -0.00013 -0.00013 -0.00019 -0.00019 0.00249 0.00253 0.00235 0.00210 0.00214 0.00196 0.00013 0.00006 -0.00024 0.00015 -0.00013 -0.00007 0.00003 -0.00002 -0.00003 0.00006 0.00005 -0.00003 0.00000 0.00007 -0.00007 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00003 0.00016 -0.00008 0.00004 0.00001 -0.00016 0.00008 -0.00004 -0.00004 0.00003 -0.00014 0.00010 0.00010 -0.00004 -0.00005 0.00012 0.00004 -0.00005 -0.00003 -0.00006 -0.00002 -0.00011 0.00007 0.00003 -0.00001 0.00000 -0.00018 0.00002 0.00009 0.00007 0.00003 0.00003 -0.00015 -0.00006 0.00013 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00007 -0.00007 0.00006 0.00001 0.00005 0.00002 -0.00007 0.00045 -0.00039 0.00021 -0.00012 0.00001 -0.00018 -0.00054 -0.00003 -0.00306 -0.00310 -0.00301 -0.00011 -0.00045 -0.00044 -0.00078 0.00012 0.00004 0.00043 0.00035 0.00064 0.00057 0.00060 0.00056 0.00048 0.00052 0.00053 0.00045 0.00049 0.00043 0.00050 0.00035 0.00042 0.00049 0.00035 0.00044 0.00051 0.00036 0.00008 0.00009 0.00013 0.00016 0.00017 0.00021 0.00022 0.00024 0.00027 -0.00046 -0.00029 -0.00035 -0.00018 -0.00043 -0.00026 0.00014 -0.00026 -0.00003 -0.00043 -0.00022 -0.00010 -0.00005 0.00007 0.00010 0.00046 0.00050 0.00086 -0.00005 0.00005 -0.00016 -0.00007 -0.00522 -0.00510 -0.00477 -0.00558 -0.00546 -0.00512 0.00008 -0.00003 -0.00009 0.00034 -0.00013 -0.00012 -0.00001 0.00000 -0.00003 -0.00005 0.00017 -0.00001 0.00000 0.00018 -0.00017 0.00010 -0.00012 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00006 0.00004 0.00006 0.00001 0.00005 -0.00005 -0.00022 0.00006 0.00009 -0.00015 -0.00009 -0.00029 0.00039 0.00006 -0.00011 0.00005 -0.00012 0.00006 -0.00004 0.00011 -0.00003 0.00003 -0.00008 0.00004 0.00004 0.00001 0.00006 -0.00026 -0.00001 0.00014 0.00006 0.00000 0.00005 -0.00037 -0.00003 0.00022 0.00012 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00003 -0.00006 0.00011 -0.00006 0.00030 -0.00037 0.00018 -0.00008 -0.00001 -0.00003 -0.00025 0.00005 -0.00720 -0.00702 -0.00711 -0.00032 -0.00102 -0.00051 -0.00121 0.00031 0.00023 0.00049 0.00040 0.00244 0.00234 0.00230 0.00205 0.00195 0.00190 0.00208 0.00198 0.00193 0.00036 0.00043 0.00029 0.00062 0.00069 0.00056 0.00068 0.00075 0.00062 0.00129 0.00116 0.00139 0.00135 0.00122 0.00145 0.00139 0.00126 0.00149 -0.00072 -0.00069 -0.00065 -0.00061 -0.00057 -0.00053 -0.00009 -0.00025 -0.00012 -0.00028 0.00000 0.00018 0.00004 0.00022 0.00025 0.00101 0.00041 0.00116 -0.00017 -0.00008 -0.00035 -0.00026 -0.00273 -0.00258 -0.00242 -0.00348 -0.00333 -0.00317 2.68681 2.64993 2.64111 2.68207 2.63075 2.67273 2.71906 1.88164 2.38695 2.60772 2.70720 1.94002 2.26455 2.96664 2.95376 2.97736 2.87663 2.08419 2.08855 2.69955 2.66395 2.63556 2.06237 2.77855 2.70266 2.84944 2.09044 2.09047 2.07909 1.94861 2.20355 2.09549 1.98414 2.01098 1.81904 1.89407 1.94327 1.86508 1.93157 2.03518 1.87836 1.85104 1.90945 1.90970 1.87325 2.08545 2.10888 2.08806 1.86346 1.86551 1.93234 1.87061 1.94241 1.98357 1.86506 1.86343 1.89193 1.87928 1.99239 1.96502 2.10373 2.09843 2.08088 2.12874 2.10022 2.05422 2.06917 2.04794 2.16607 2.09470 2.21549 1.97300 1.94289 1.93810 1.93129 1.87915 1.88682 1.88332 3.06346 3.12325 -0.70924 -2.84381 1.38045 0.00308 3.14015 -3.14009 -0.00303 3.13033 -0.00830 -0.00977 3.13479 -1.01800 3.11325 1.11270 1.04846 -1.10348 -3.10403 -3.12359 1.00766 -0.99289 3.01869 0.94905 -1.16475 0.84020 -1.22945 2.93994 -1.23153 2.98202 0.86822 -1.14857 0.92765 3.07719 1.03008 3.10630 -1.02735 -3.13454 -1.05833 1.09121 -1.71243 1.47203 0.42338 -2.67535 2.47106 -0.62767 -3.11662 0.04317 -0.01737 -3.14077 3.11035 -0.03631 0.01169 -3.13497 0.01021 -3.12652 3.13379 -0.00295 -3.13780 0.00058 0.00873 -3.13607 1.02421 -1.06930 3.12283 -2.12219 2.06749 -0.02357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000020 0.007294 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.077972e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 20 20 20 14 14 14 15 15 15 11 25 19 18 19 26 21 12 14 15 13 22 23 16 17 18 24 19 21 20 27 28 29 1.4218 1.4023 1.3977 1.4191 1.3922 1.4144 1.4389 0.9957 1.2631 1.38 1.4325 1.0266 1.1984 1.5698 1.5632 1.5755 1.5223 1.1029 1.1052 1.4285 1.4097 1.3947 1.0913 1.4704 1.4302 1.5078 1.1062 1.1062 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 18 18 19 7 7 7 12 12 14 11 11 11 13 13 22 12 12 16 1 1 1 2 2 3 4 4 4 5 5 6 13 13 18 13 13 19 9 9 16 8 8 9 18 18 18 27 27 28 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 19 26 26 12 14 15 14 15 15 13 22 23 22 23 23 16 17 17 2 3 11 3 11 11 5 6 11 6 11 11 18 24 24 19 21 21 16 20 20 9 17 17 27 28 29 28 29 29 111.6599 126.2509 120.0578 113.6913 115.2258 104.24 108.4995 111.3376 106.8671 110.6679 116.6142 107.6189 106.0591 109.3974 109.4194 107.3279 119.492 120.8276 119.6352 106.7678 106.8824 110.7294 107.1785 111.2838 113.6468 106.8602 106.7637 108.4205 107.6765 114.1431 112.5807 120.5352 120.2283 119.2283 121.9675 120.3325 117.6994 118.5566 117.3382 124.1049 120.0204 126.9317 113.0476 111.3022 111.0664 110.6445 107.6718 108.1071 107.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 10 21 17 4 -1 175.5374 -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 25 25 25 19 19 26 26 18 18 26 26 7 7 7 14 14 14 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 12 12 12 14 14 14 11 11 22 22 23 23 12 12 17 17 12 12 16 16 13 13 24 24 13 13 21 21 9 9 9 16 16 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 11 11 11 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 12 14 15 16 20 16 20 8 17 8 17 13 22 23 13 22 23 13 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 16 17 16 17 16 17 18 24 18 24 19 21 19 21 9 20 9 20 8 9 8 9 27 28 29 27 28 -40.2239 -162.5361 79.5015 0.1948 179.9758 -179.8851 -0.1041 179.3368 -0.4885 -0.5876 179.5871 -58.467 178.2419 63.6213 59.955 -63.3361 -177.9567 -179.0876 57.6213 -56.9993 172.9375 54.3519 -66.7522 48.1041 -70.4815 168.4144 -70.6004 170.814 49.7098 -65.882 53.0838 176.23 58.9419 177.9077 -58.9461 -179.6756 -60.7099 62.4363 -98.0733 84.3808 24.295 -153.251 141.6137 -35.9323 -178.5641 2.4877 -0.9886 -179.9367 178.2101 -2.0907 0.6676 -179.6332 0.571 -179.1941 179.5296 -0.2355 -179.773 0.0377 0.5202 -179.6691 58.8393 -61.1184 179.0636 -121.393 118.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.12031919999987 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.123755 0.000000 2.115137 2.113892 0.000000 4.322574 4.846616 4.207108 0.000000 3.798411 4.192205 2.774978 2.110914 0.000000 2.939295 4.279485 3.239104 2.115959 2.123565 0.000000 3.526516 2.624235 2.781850 2.990995 2.692435 3.597335 0.000000 6.697400 5.279945 7.147874 7.248445 7.887562 7.943349 5.303954 0.000000 5.345006 4.278651 6.311143 7.067521 7.561831 7.161157 5.259413 2.259734 0.000000 6.203420 5.184566 6.121440 4.538844 5.535009 6.028611 3.415251 3.666150 4.853625 0.000000 2.447197 2.420199 2.446946 2.444443 2.439957 2.460134 1.407925 5.677088 5.144788 4.064634 0.000000 2.955532 3.091664 3.784928 2.854701 3.734765 3.086476 2.478197 4.939024 4.301421 3.632461 1.537136 0.000000 3.416751 2.913081 4.376368 4.303548 4.986545 4.478577 3.060745 3.636800 2.793721 3.509198 2.568481 1.508651 0.000000 1.340579 1.335867 1.335941 3.792623 3.062344 2.972934 2.293605 6.087680 5.135520 5.271668 1.567229 2.594729 3.081623 0.000000 3.140471 3.770004 2.902265 1.341732 1.334817 1.339168 2.402146 7.099190 6.638044 4.902377 1.575408 2.544389 3.929520 2.589883 0.000000 3.236005 3.003527 4.669074 5.339549 5.825907 5.008769 4.128839 4.065830 2.391637 4.856309 3.437292 2.514886 1.415574 3.365978 4.767277 0.000000 4.643464 3.628343 5.217844 4.928950 5.674563 5.547058 3.324588 2.420349 2.452365 2.577508 3.387734 2.523638 1.387722 4.046209 4.755589 2.430107 0.000000 4.345699 3.725112 5.658776 6.644471 7.068107 6.374274 5.108996 3.540543 1.381590 5.402171 4.657457 3.799922 2.436966 4.438690 6.078835 1.386453 2.825123 0.000000 5.555559 4.306508 6.188267 6.380869 7.009177 6.883851 4.532181 1.210049 1.459636 3.485155 4.688064 3.873544 2.483464 5.046369 6.139055 2.864481 1.456268 2.499561 0.000000 4.917171 4.560370 6.421218 7.834092 8.129550 7.257413 6.371610 4.719497 2.463145 6.889380 5.806711 5.030697 3.816308 5.301059 7.159709 2.517448 4.312766 1.488005 3.838432 0.000000 5.418271 4.374326 5.598557 4.556470 5.463552 5.689687 3.132966 2.883234 3.740804 1.157905 3.564978 2.926906 2.458204 4.595257 4.679301 3.746546 1.419809 4.244338 2.440769 5.731562 0.000000 2.775174 3.605889 4.088880 3.069640 4.042879 2.769599 3.418360 5.727036 4.766516 4.632048 2.185488 1.117571 2.155273 2.921278 2.744210 2.629064 3.376973 3.996677 4.599158 5.006505 3.924754 0.000000 4.007876 4.073937 4.618301 2.514076 3.932062 3.438700 2.789380 5.024186 4.802823 3.039605 2.186001 1.118617 2.148802 3.556103 2.757720 3.349253 2.682977 4.521766 4.107940 5.834428 2.599876 1.754609 0.000000 2.667611 3.135110 4.472335 5.312306 5.709993 4.580533 4.486914 5.153192 3.373338 5.678679 3.511931 2.710047 2.175277 3.221100 4.628629 1.088447 3.413492 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-24.1902 -2.5786 0.5097 0.2252 -2.3121 2.0869 -24.1902 -2.5786 0.5097 -48.8034 73.5142 6.0022 -0.7241 79.7148 13.9266 0.7622 0.1185 8.4008 7.5486 -4304.6849 -2043.6236 -591.5792 -219.8733 -27.7928 -56.2024 0.0199 33.2078 -6.5429 -1018.1418 -856.6528 -401.4126 -31.0877 -30.0151 27.2418 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 0 306.12031919999987 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266755 0.000000 2.264731 2.253361 0.000000 4.344159 4.873158 4.252037 0.000000 3.713628 4.269004 2.694304 2.257911 0.000000 2.853449 4.370129 3.426931 2.274268 2.265971 0.000000 3.640337 2.722919 2.883338 2.885481 2.856766 3.708807 0.000000 6.896716 5.458578 7.397521 7.100894 8.078779 7.890961 5.376279 0.000000 5.514926 4.415712 6.555253 6.992096 7.707566 7.082813 5.351481 2.336260 0.000000 6.110274 5.131905 6.033830 4.129987 5.492603 5.774032 3.209586 3.753324 4.905432 0.000000 2.457257 2.449742 2.479822 2.430853 2.492931 2.488790 1.438868 5.761359 5.219812 3.910757 0.000000 2.875103 3.091271 3.835053 2.851311 3.800958 2.926458 2.541615 4.995915 4.301899 3.580270 1.569779 0.000000 3.448314 2.956236 4.510587 4.272335 5.098417 4.368111 3.146697 3.703959 2.780222 3.520935 2.631107 1.522313 0.000000 1.421755 1.402297 1.397663 3.811045 3.034287 3.034396 2.370720 6.267920 5.296061 5.169679 1.563155 2.587154 3.153302 0.000000 3.084849 3.819796 2.924507 1.419113 1.392204 1.414410 2.447672 7.136015 6.669182 4.698707 1.575495 2.526182 3.945521 2.581490 0.000000 3.342786 3.077060 4.866346 5.394292 5.951482 4.951057 4.257108 4.154529 2.385262 4.891945 3.547385 2.549385 1.428539 3.497794 4.835093 0.000000 4.715375 3.698557 5.365674 4.815775 5.817253 5.447874 3.378446 2.447336 2.421422 2.626435 3.434050 2.550311 1.409683 4.132618 4.762947 2.453460 0.000000 4.536499 3.865196 5.924611 6.673568 7.227895 6.341510 5.250188 3.628456 1.379969 5.460036 4.780445 3.835827 2.451603 4.625915 6.161088 1.394679 2.834363 0.000000 5.709164 4.444664 6.416035 6.285412 7.193083 6.820841 4.628030 1.263133 1.432499 3.590123 4.774031 3.916013 2.518732 5.201367 6.182785 2.894574 1.470376 2.508829 0.000000 5.203676 4.749716 6.768061 7.955682 8.342424 7.313691 6.566741 4.794784 2.467588 6.965982 5.991874 5.113731 3.865422 5.559535 7.316955 2.564555 4.339718 1.507827 3.840138 0.000000 5.403954 4.376152 5.632991 4.308569 5.540441 5.524220 3.062167 2.905503 3.734636 1.198350 3.512393 2.913341 2.463512 4.584842 4.595606 3.766548 1.430166 4.264521 2.482409 5.769450 0.000000 2.549551 3.520709 4.043423 3.159605 4.015549 2.513868 3.445144 5.796737 4.762365 4.607651 2.174565 1.102919 2.156179 2.822052 2.693303 2.643529 3.407945 4.018644 4.641142 5.079989 3.932139 0.000000 3.885671 4.059256 4.613778 2.394841 3.964958 3.185680 2.790643 5.057035 4.786355 2.997717 2.155364 1.105220 2.158180 3.509044 2.664240 3.374668 2.707760 4.542025 4.140712 5.895386 2.598088 1.778779 0.000000 2.734109 3.152621 4.634325 5.446799 5.808146 4.547146 4.615337 5.245244 3.373233 5.704330 3.627183 2.754476 2.191242 3.321306 4.715977 1.091346 3.443402 2.150022 3.985847 2.788793 4.650670 2.433530 3.696568 0.000000 4.414427 3.547180 3.859256 2.742466 3.355498 4.101826 0.995722 5.025830 5.357166 2.308596 2.029636 2.644588 3.203447 3.259909 2.811363 4.508198 3.123910 5.441336 4.416172 6.858747 2.419476 3.657015 2.508270 5.007123 0.000000 6.425784 5.234524 7.433614 8.001577 8.694920 8.100410 6.272554 2.481739 1.026622 5.660657 6.215246 5.328275 3.806427 6.219061 7.683548 3.320426 3.334344 2.092234 2.070709 2.625632 4.538288 5.771796 5.788548 4.226044 6.264977 0.000000 6.155393 5.786082 7.797236 8.633305 9.218682 8.071274 7.407197 4.961400 2.779658 7.423795 6.832775 5.789046 4.508487 6.543505 8.115416 3.298639 4.832142 2.170056 4.157616 1.106208 6.233091 5.723042 6.445917 3.569568 7.595990 2.676112 0.000000 5.609017 4.830897 6.928020 8.575214 8.759470 7.948179 6.869377 4.980699 2.791664 7.408364 6.445037 5.773754 4.488172 5.843376 7.853249 3.280962 4.825127 2.167103 4.165850 1.106206 6.224746 5.844605 6.606125 3.540322 7.225861 2.701656 1.786149 0.000000 4.738380 4.721573 6.518247 7.876919 8.135740 6.933571 6.708137 5.720069 3.388929 7.467309 5.933563 5.105637 4.103752 5.356391 7.127815 2.680762 4.880551 2.157278 4.658047 1.100233 6.292759 4.855851 5.972040 2.449345 7.098209 3.693397 1.786263 1.784006 0.000000 0.4882725 0.2225626 0.1813985 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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8878 LenP2D= 29048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1281.14386214172 -1281.24937215545 -0.105510013738 -1281.34541248131 -0.096040325859 -1278.62435202073 2.721060460588 -1281.27087573650 -2.646523715775 -1281.47202560164 -0.201149865134 -1281.50876074400 -0.036735142360 -1281.55537934451 -0.046618600511 -1281.55811542611 -0.002736081607 -1281.55847343907 -0.000358012959 -1281.55849623408 -0.000022795014 -1281.55850147782 -0.000005243731 -1281.55839658761 0.000104890209 -1281.55839714110 -0.000000553488 -1281.55839691461 0.000000226483 -1281.55839718897 -0.000000274355 -1281.55839719676 -0.000000007797 -1281.55839719722 -0.000000000460 -1281.55839719731 -0.000000000090 -1281.55839719738 -0.000000000064 -1281.55839720 20 1.277703127252e+03 -6.803301514722e+03 2.352098923255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32338049e+00 2.53446919e+00 1.48890674e+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 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002619259 0.044870125 0.058859859 -0.060533996 -0.004762432 -0.031168039 0.056767286 -0.006698172 -0.037627582 -0.019429836 -0.060940176 0.035308635 0.033234814 -0.005780631 -0.058388933 0.012073852 0.060211681 0.040339341 -0.008717885 -0.025129651 -0.017163233 -0.045809952 -0.059498164 -0.029642843 0.025184738 0.005141689 0.008629364 0.030620587 -0.082747361 -0.009385915 0.010380843 0.003683394 0.003553107 0.001034841 -0.002275607 0.024679270 0.005326058 0.007752946 0.007309947 0.003825692 -0.027767045 0.014790804 -0.024065249 0.014297803 -0.014872604 0.002790478 0.001897524 0.001905110 -0.006956910 -0.005385363 -0.004835584 -0.012753251 -0.004810466 -0.003527527 0.017627602 0.056812294 0.020023367 -0.002755634 0.017223565 0.002147636 -0.025228908 0.074469887 0.008152445 -0.000514695 -0.000632316 -0.008175425 0.003560289 0.004001569 -0.008426511 0.001150816 0.002163457 -0.000126684 -0.000442140 0.002439965 -0.001325018 0.001877735 -0.003596524 0.000085234 -0.002793185 -0.003461264 -0.001401501 0.000735666 -0.000546708 -0.000294050 0.001191084 -0.000934017 0.000577332 0.082747361 0.026298805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.60431106609 -1281.60433049319 -0.000019427098 -1281.60433010811 0.000000385079 -1281.60433067136 -0.000000563254 -1281.60433070424 -0.000000032876 -1281.60433073629 -0.000000032055 -1281.60433073809 -0.000000001801 -1281.60433073825 -0.000000000155 -1281.60433073829 -0.000000000037 -1281.60433074 9 1.276032675740e+03 -6.745326961154e+03 2.324263014571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13103 0.86123 1.03072 0.91380 1.40559 1.24014 1.26243 0.50072 0.39795 0.42093 1.13103 0.86120 1.03303 0.91267 1.19427 1.40260 1.31181 0.36929 0.48078 0.43793 1.13104 0.86119 1.03481 0.90749 1.20962 1.41248 1.28626 0.37502 0.48262 0.42002 1.13104 0.86121 1.03233 0.90957 1.41309 1.14256 1.35164 0.49284 0.35168 0.46546 1.13104 0.86119 1.03562 0.90503 1.21665 1.40890 1.28304 0.37028 0.48874 0.41279 1.13104 0.86121 1.03271 0.90887 1.39053 1.28425 1.23219 0.48010 0.42918 0.39708 1.13231 0.85942 0.94413 0.92205 1.31848 1.03265 1.09956 0.48158 0.24424 0.36527 1.13253 0.85915 0.97545 0.86101 1.16326 1.17050 1.03922 0.32863 0.34226 0.35308 1.15922 0.83103 0.83454 0.75187 1.01283 0.99519 1.09912 0.22258 0.08408 0.39211 1.16042 0.82962 0.94748 0.79762 0.85582 1.01574 0.83656 0.21750 0.15883 0.23110 1.17446 0.81394 0.74583 0.52799 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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 F F F F F F O O N N C C C C C C C C C C C H H H H H H H H -0.164532 -0.134603 -0.120543 -0.151418 -0.113271 -0.147155 -0.399674 -0.225088 -0.382582 -0.050692 0.041378 -0.708105 0.484379 0.383088 0.374428 -0.468863 0.046939 0.354147 0.036189 -0.785307 -0.223420 0.292665 0.298011 0.265130 0.384484 0.347369 0.250761 0.256707 0.259577 0.00000 -1.49550086e+00 2.67564279e+00 1.46316402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8012 6.8008 3.7190 8.6331 -121.8416 -125.5619 -122.0571 -24.0258 -3.5701 -0.1837 1.3119 -2.4084 1.0965 -24.0258 -3.5701 -0.1837 -57.1301 72.6116 2.1283 -8.1813 87.8087 17.3511 -3.2559 1.5332 10.2656 7.3601 -4414.5154 -2036.3755 -619.9110 -218.9615 -57.6951 -5.9499 -21.0618 26.7831 -30.9551 -1044.4575 -876.8797 -411.7881 -37.4986 -30.0511 35.7221 0 -1281.6043307 6.81E-9 4.078E-5 0.9753654,-1.790551,0.8151856,-17.8625964,-2.6543087,-0.1365486 C01 [X(C11H8F6N2O2)] -1.4955009 2.6756428 1.463164 @ 0.000003144 0.000038597 0.000051170 -0.000035928 0.000015886 -0.000010861 -0.000101302 -0.000007473 0.000076197 -0.000010387 -0.000046577 0.000006406 -0.000040552 -0.000006403 0.000039998 -0.000002242 -0.000026254 -0.000024155 -0.000077373 -0.000009380 -0.000036580 0.000035161 0.000019478 -0.000002122 -0.000023736 -0.000039994 -0.000036944 -0.000008180 0.000018086 -0.000004493 -0.000008571 0.000004132 0.000051314 0.000014809 0.000015682 -0.000028533 -0.000018961 -0.000050162 -0.000002988 0.000146199 -0.000055224 -0.000129497 0.000067955 0.000061002 -0.000030382 -0.000041714 0.000005094 -0.000043591 0.000041392 0.000038456 0.000008078 0.000104697 0.000046289 0.000022087 -0.000083785 -0.000023055 0.000004725 0.000018071 0.000002407 0.000099615 -0.000006526 -0.000030978 -0.000013737 -0.000001073 -0.000006114 0.000001144 -0.000000862 0.000003117 -0.000006522 0.000008600 0.000002580 0.000031210 0.000040723 -0.000002684 -0.000006445 0.000008408 0.000001117 0.000029621 -0.000006168 0.000031968 -0.000013889 -0.000002036 -0.000003404 -0.000021365 -0.000019763 0.000003813 -0.000009459 306.12031919999987 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000293496 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H8F6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.12031919999987 0 1 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18429.inp" -scrdir="/scratch/" chk=000293496-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 000293496 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 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000072 0.017940 0.004520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.4270405532 226 536 226 79 79 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 29 29 29 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 0 306.12031919999987 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266754 0.000000 2.264731 2.253360 0.000000 4.344159 4.873157 4.252036 0.000000 3.713627 4.269003 2.694304 2.257911 0.000000 2.853449 4.370128 3.426931 2.274267 2.265970 0.000000 3.640337 2.722919 2.883338 2.885481 2.856765 3.708807 0.000000 6.896716 5.458579 7.397521 7.100894 8.078779 7.890961 5.376279 0.000000 5.514926 4.415712 6.555252 6.992097 7.707566 7.082813 5.351481 2.336261 0.000000 6.110274 5.131904 6.033829 4.129987 5.492603 5.774032 3.209586 3.753324 4.905432 0.000000 2.457258 2.449741 2.479822 2.430854 2.492931 2.488791 1.438867 5.761359 5.219811 3.910756 0.000000 2.875103 3.091270 3.835052 2.851312 3.800957 2.926458 2.541615 4.995916 4.301899 3.580270 1.569780 0.000000 3.448314 2.956235 4.510586 4.272336 5.098417 4.368111 3.146697 3.703960 2.780221 3.520935 2.631107 1.522314 0.000000 1.421755 1.402297 1.397663 3.811045 3.034286 3.034396 2.370720 6.267920 5.296061 5.169678 1.563155 2.587153 3.153302 0.000000 3.084848 3.819795 2.924506 1.419113 1.392204 1.414410 2.447672 7.136015 6.669182 4.698706 1.575496 2.526182 3.945522 2.581490 0.000000 3.342785 3.077060 4.866346 5.394292 5.951482 4.951057 4.257107 4.154529 2.385262 4.891944 3.547385 2.549385 1.428539 3.497794 4.835092 0.000000 4.715375 3.698557 5.365673 4.815776 5.817252 5.447874 3.378446 2.447337 2.421422 2.626436 3.434050 2.550311 1.409683 4.132617 4.762947 2.453459 0.000000 4.536500 3.865197 5.924611 6.673569 7.227895 6.341510 5.250188 3.628457 1.379968 5.460037 4.780446 3.835827 2.451602 4.625915 6.161089 1.394679 2.834363 0.000000 5.709164 4.444664 6.416034 6.285412 7.193083 6.820840 4.628030 1.263134 1.432499 3.590123 4.774031 3.916013 2.518731 5.201366 6.182785 2.894574 1.470376 2.508829 0.000000 5.203677 4.749717 6.768061 7.955682 8.342424 7.313691 6.566741 4.794784 2.467588 6.965982 5.991873 5.113731 3.865421 5.559535 7.316955 2.564555 4.339717 1.507827 3.840138 0.000000 5.403953 4.376151 5.632990 4.308569 5.540441 5.524220 3.062167 2.905503 3.734636 1.198350 3.512392 2.913341 2.463512 4.584841 4.595606 3.766547 1.430166 4.264521 2.482409 5.769449 0.000000 2.549551 3.520708 4.043423 3.159605 4.015549 2.513868 3.445144 5.796737 4.762365 4.607650 2.174565 1.102918 2.156179 2.822052 2.693303 2.643528 3.407944 4.018644 4.641141 5.079989 3.932138 0.000000 3.885670 4.059255 4.613777 2.394841 3.964957 3.185679 2.790642 5.057036 4.786355 2.997717 2.155363 1.105220 2.158181 3.509043 2.664239 3.374667 2.707760 4.542026 4.140712 5.895386 2.598088 1.778778 0.000000 2.734109 3.152621 4.634324 5.446799 5.808145 4.547145 4.615337 5.245244 3.373233 5.704329 3.627183 2.754476 2.191241 3.321305 4.715977 1.091346 3.443402 2.150023 3.985846 2.788793 4.650669 2.433530 3.696568 0.000000 4.414427 3.547179 3.859255 2.742466 3.355498 4.101825 0.995721 5.025831 5.357166 2.308596 2.029635 2.644588 3.203448 3.259909 2.811363 4.508197 3.123910 5.441337 4.416172 6.858747 2.419477 3.657015 2.508269 5.007122 0.000000 6.425784 5.234524 7.433614 8.001577 8.694919 8.100409 6.272554 2.481739 1.026622 5.660657 6.215246 5.328275 3.806426 6.219060 7.683547 3.320427 3.334343 2.092234 2.070708 2.625632 4.538287 5.771795 5.788548 4.226044 6.264977 0.000000 6.155393 5.786083 7.797235 8.633305 9.218682 8.071274 7.407198 4.961401 2.779658 7.423795 6.832775 5.789047 4.508486 6.543505 8.115416 3.298639 4.832141 2.170055 4.157616 1.106208 6.233091 5.723042 6.445918 3.569568 7.595990 2.676112 0.000000 5.609017 4.830898 6.928019 8.575214 8.759470 7.948179 6.869377 4.980699 2.791663 7.408364 6.445037 5.773753 4.488171 5.843376 7.853248 3.280962 4.825126 2.167103 4.165850 1.106206 6.224746 5.844605 6.606125 3.540322 7.225861 2.701656 1.786149 0.000000 4.738380 4.721574 6.518247 7.876920 8.135740 6.933571 6.708138 5.720069 3.388928 7.467309 5.933564 5.105637 4.103752 5.356391 7.127815 2.680763 4.880551 2.157278 4.658047 1.100233 6.292759 4.855851 5.972040 2.449346 7.098210 3.693398 1.786263 1.784005 0.000000 C11H8F6N2O2 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 0 306.12031919999987 AuxInfo=1/0/N:20,16,12,21,18,13,17,19,11,14,15,1,2,3,4,5,6,10,9,8,7/E:(10,11)(12,13,14,15,16,17)/CRV:2.3,4.2,5.3,6.3,7.3,8.3,18.1,20.1/rA:29FFFFFFOO1NN1CCC3CCC3C3C3C3CC2HHHHHHHH/rB:;;;;;;;;;s7;s11;s12;s1s2s3s11;s4s5s6s11;s13;s13;s9s16;s8s9s17;s18;s10s17;s12;s12;s16;s7;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4882726 0.2225627 0.1813986 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= 10153 NPrTT= 53766 LenC2= 8878 LenP2D= 29048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1281.16376216615 -1281.17576266504 -0.012000498890 -1281.07188293325 0.103879731798 -1279.13546822992 1.936414703326 -1279.13551688255 -0.000048652628 -1279.15929095505 -0.023774072503 -1279.64864220445 -0.489351249397 -1271.99303665238 7.655605552068 -1280.81427709007 -8.821240437694 -1281.46925183891 -0.654974748836 -1281.52920531292 -0.059953474010 -1281.58822741587 -0.059022102955 -1281.60085702072 -0.012629604844 -1281.60370684457 -0.002849823847 -1281.60426419508 -0.000557350516 -1281.60431594261 -0.000051747529 -1281.60432549159 -0.000009548975 -1281.60432719000 -0.000001698410 -1281.60432785924 -0.000000669248 -1281.60432789808 -0.000000038839 -1281.60432790748 -0.000000009401 -1281.60432790782 -0.000000000341 -1281.60432790793 -0.000000000106 -1281.60432790789 0.000000000045 -1281.60432791 24 1.276032678871e+03 -6.745327337878e+03 2.324263290545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857040. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.29D-14 1.11D-09 XBig12= 4.67D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.29D-14 1.11D-09 XBig12= 2.07D+02 2.76D+00. 87 vectors produced by pass 2 Test12= 1.29D-14 1.11D-09 XBig12= 8.72D-01 9.64D-02. 87 vectors produced by pass 3 Test12= 1.29D-14 1.11D-09 XBig12= 1.29D-03 4.15D-03. 77 vectors produced by pass 4 Test12= 1.29D-14 1.11D-09 XBig12= 5.05D-07 4.88D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.11D-09 XBig12= 6.14D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.11D-09 XBig12= 1.02D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.743 16.256 170.852 -6.291 17.921 93.929 296.624 35.493 384.307 -22.650 62.092 173.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.800S 2018-04-23T20:26:50.000+02:00 -24.33517 -24.33514 -24.33401 -24.33310 -24.33302 -24.33163 -18.81814 -18.76099 -14.09235 -14.04107 -10.18613 -10.18345 -10.06333 -10.04044 -10.01596 -9.98959 -9.97791 -9.97737 -9.96902 -9.94948 -9.94804 -1.22575 -1.22052 -1.14722 -1.14522 -1.14288 -1.14256 -1.00277 -0.98360 -0.91670 -0.86535 -0.81813 -0.78241 -0.75936 -0.70829 -0.69403 -0.67779 -0.62362 -0.62253 -0.60295 -0.56896 -0.56611 -0.56076 -0.54931 -0.54347 -0.53188 -0.52129 -0.51016 -0.48239 -0.47260 -0.45095 -0.44416 -0.43336 -0.42407 -0.41891 -0.41448 -0.41323 -0.40893 -0.40805 -0.40638 -0.39818 -0.39339 -0.38957 -0.38458 -0.38177 -0.37874 -0.37535 -0.37051 -0.36896 -0.36373 -0.35373 -0.34432 -0.32919 -0.32540 -0.31903 -0.29679 -0.28187 -0.23724 -0.22855 -0.12874 -0.06933 -0.04709 -0.03658 -0.02016 -0.01069 0.01050 0.01294 0.01577 0.02305 0.03615 0.04974 0.05899 0.07063 0.07799 0.08743 0.09945 0.10628 0.11757 0.12198 0.13074 0.13176 0.13567 0.14814 0.15348 0.16543 0.17988 0.18597 0.19964 0.20803 0.21518 0.21956 0.23404 0.23654 0.24546 0.25938 0.26115 0.27645 0.28074 0.28461 0.29310 0.30118 0.30855 0.31626 0.33429 0.33893 0.34739 0.35209 0.36275 0.38150 0.39260 0.39501 0.40636 0.42120 0.42277 0.43867 0.44752 0.45499 0.46970 0.49038 0.49694 0.52748 0.53018 0.54356 0.56854 0.59207 0.60396 0.61358 0.63701 0.63891 0.65673 0.66895 0.68241 0.72115 0.73100 0.74211 0.75515 0.76906 0.77796 0.79074 0.80493 0.81023 0.83100 0.83615 0.85486 0.86820 0.87823 0.88400 0.89066 0.90161 0.92530 0.94733 0.96039 0.97444 0.98386 1.00795 1.01756 1.02604 1.03458 1.04244 1.04620 1.05656 1.06272 1.08658 1.09004 1.12565 1.13153 1.13587 1.17482 1.18542 1.18848 1.20341 1.23483 1.25000 1.31458 1.33449 1.36813 1.46842 1.68936 1.72782 1.81847 1.83246 1.92918 1.93958 2.12285 2.14753 22.19982 22.30710 22.35434 22.45444 22.49371 22.53864 22.57331 22.60488 22.62204 22.66462 22.72289 31.42553 31.48045 41.51071 41.54615 52.88938 52.89995 52.94860 52.95337 53.01252 53.02716 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 F F F F F F O O N N C C C C C C C C C C C H H H H H H H H -0.164536 -0.134581 -0.120538 -0.151384 -0.113260 -0.147154 -0.399593 -0.225087 -0.382893 -0.050695 0.041208 -0.708117 0.484192 0.383088 0.374466 -0.468849 0.047212 0.354331 0.036319 -0.785217 -0.223519 0.292640 0.298020 0.265070 0.384471 0.347388 0.250750 0.256699 0.259568 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 F F F F F F O O N N C C C C C C C C C C C -0.164536 -0.134581 -0.120538 -0.151384 -0.113260 -0.147154 -0.015122 -0.225087 -0.035505 -0.050695 0.041208 -0.117457 0.484192 0.383088 0.374466 -0.203779 0.047212 0.354331 0.036319 -0.018201 -0.223519 0.00000 -1.75124647e+00 -2.53136653e+00 -1.43618720e+00 1.68743480e+02 1.62555701e+01 1.70851923e+02 -6.29123489e+00 1.79213090e+01 9.39290168e+01 -2.1526 -0.0006 -0.0003 0.0005 2.9519 6.3834 25.7284 40.4709 52.1412 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 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 25.6801 40.4236 52.1212 55.6150 75.4426 84.5517 100.4902 129.2741 145.2212 157.1871 169.6380 191.9446 215.3221 247.2114 250.9005 262.5488 267.1273 294.8914 295.3963 312.5581 346.4817 383.6630 407.0260 417.1394 444.4559 457.7191 460.5185 478.8057 492.1938 521.8255 541.8065 560.0290 600.4942 608.4142 620.0678 622.8584 661.3851 694.0823 698.0094 758.3961 789.6879 842.2998 868.7235 903.8251 949.0984 988.8170 995.2596 999.6983 1039.0563 1050.3940 1051.7491 1068.9870 1077.6416 1099.2092 1108.7099 1150.1579 1161.2354 1196.1734 1223.7516 1251.7949 1300.0989 1344.8176 1377.0565 1406.1806 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