Gaussian 09 GINC-KIMIK2030 CBGUSER 000140723 EM64L-G09RevD.01 13-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 183.11490319999996 0 1 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5980.inp" -scrdir="/scratch/" chk=000140723.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140723 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 13 10 14 10 5 6 15 16 7 17 18 10 19 20 8 9 11 21 12 22 13 23 13 24 25 26 27 1.3395 1.3646 1.4311 1.2242 1.5357 1.5302 1.0981 1.0979 1.5069 1.0982 1.0982 1.5116 1.0956 1.0958 1.3871 1.3871 1.3949 1.0863 1.3949 1.0864 1.3949 1.086 1.3949 1.086 1.0942 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 10 10 19 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 1 1 11 2 2 2 25 25 26 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 10 19 20 19 20 20 8 9 9 11 21 21 12 22 22 3 6 6 13 23 23 13 24 24 11 12 12 25 26 27 26 27 27 115.4721 113.9393 109.1872 109.2594 109.1149 109.2272 105.7942 114.5986 109.2626 109.2763 109.1386 109.0164 105.1213 112.9889 109.567 109.1812 108.0879 108.0592 108.8704 119.452 119.4226 121.1255 119.4319 121.1242 119.4437 119.4422 121.1116 119.4461 125.9168 109.6544 124.4148 120.0062 120.0242 119.9696 119.9932 120.0241 119.9826 119.9976 120.0014 120.001 110.2611 110.2586 108.117 110.7163 108.7115 108.7079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 10 10 10 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 25 26 27 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 8 9 8 9 8 9 2 3 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 0.0027 -178.6791 61.2722 -61.2878 179.9951 178.91 -58.2738 56.2432 56.6441 179.4603 -66.0227 -58.6246 64.1916 178.7086 -178.6981 60.723 -58.4253 -56.3925 -176.9713 63.8804 58.8188 -61.7601 179.0916 -89.9768 90.0038 147.1401 -32.8793 32.8304 -147.189 175.3158 -3.3902 -63.266 118.0281 54.4035 -124.3024 179.976 0.1192 -0.0043 -179.8611 -179.9716 -0.1142 0.0087 179.8661 0.0026 -179.9567 179.8618 -0.0976 -0.0112 179.9496 -179.8711 0.0897 -179.9609 -0.0052 -0.0016 179.9541 179.9653 0.0096 0.0044 -179.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5308 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.07D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00057 0.00232 0.00432 0.00632 0.01645 0.02040 0.02155 0.02157 0.02168 0.02178 0.02185 0.02263 0.02307 0.02466 0.03505 0.04143 0.04203 0.04354 0.04908 0.05121 0.05576 0.07879 0.08803 0.09621 0.10278 0.10714 0.11827 0.12776 0.13146 0.15403 0.15716 0.15915 0.15995 0.16005 0.16492 0.16746 0.18104 0.20458 0.21445 0.21900 0.22085 0.22417 0.23830 0.23997 0.25002 0.25650 0.29036 0.30517 0.31230 0.32131 0.33355 0.33871 0.33969 0.34044 0.34095 0.34314 0.34461 0.34642 0.34710 0.35186 0.35249 0.35279 0.36657 0.38665 0.41324 0.42234 0.43367 0.46140 0.46468 0.47635 0.49101 0.50150 0.67413 0.78028 RFO step: Lambda=-1.07723489D-07. 1 2 3 0.00224895 0.00000270 0.00000000 0.00000210 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.66800 2.64537 2.80527 2.36596 2.93359 2.91688 2.09132 2.08875 2.87653 2.09522 2.09289 2.87259 2.09787 2.08701 2.68064 2.68350 2.67122 2.07178 2.66814 2.07214 2.65374 2.06715 2.65593 2.06714 2.08404 2.08441 2.07645 2.01725 1.95075 1.91073 1.92064 1.91667 1.90777 1.85484 1.96239 1.89467 1.90460 1.92011 1.91721 1.86197 1.96484 1.91356 1.95246 1.87100 1.90146 1.85557 2.11233 2.10455 2.06589 2.11856 2.08513 2.07950 2.11851 2.08584 2.07883 2.14241 1.93168 2.20895 2.06080 2.12671 2.09567 2.06109 2.12681 2.09528 2.07113 2.07053 2.14151 1.92391 1.92444 1.82861 1.90393 1.94158 1.94069 -0.02082 3.10394 1.04141 -1.06173 3.13183 3.12048 -1.03425 0.98873 0.99291 3.12137 -1.13884 -1.03957 1.08890 3.11187 3.01266 0.93158 -1.12244 -1.14638 3.05573 1.00171 0.88211 -1.19896 3.03020 -1.75143 1.35846 2.41780 -0.75549 0.37315 -2.80014 2.66378 -0.49544 -1.51372 1.61025 0.48744 -2.67178 3.10844 -0.03545 -0.00215 3.13715 -3.10923 0.03643 0.00149 -3.13603 0.00058 3.13941 -3.13873 0.00011 0.00069 -3.13826 3.13823 -0.00072 3.13947 0.00175 0.00059 -3.13714 -3.14010 -0.00237 -0.00110 3.13663 0.00009 0.00002 -0.00009 -0.00004 0.00004 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00004 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00007 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00005 0.00004 0.00006 -0.00004 0.00003 -0.00015 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00006 0.00006 -0.00005 -0.00006 0.00004 -0.00028 -0.00045 0.00194 0.00199 0.00188 0.00038 0.00032 0.00033 0.00030 0.00025 0.00026 0.00036 0.00030 0.00031 -0.00035 -0.00035 -0.00023 -0.00032 -0.00032 -0.00020 -0.00034 -0.00034 -0.00022 -0.00211 -0.00204 -0.00204 -0.00197 -0.00204 -0.00197 0.00163 0.00145 0.00167 0.00150 0.00149 0.00131 0.00007 0.00008 0.00000 0.00001 -0.00011 -0.00004 -0.00004 0.00003 0.00005 0.00001 0.00004 0.00000 0.00003 0.00004 -0.00004 -0.00003 0.00000 -0.00006 0.00004 -0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00018 -0.00003 -0.00023 -0.00001 0.00016 0.00009 0.00007 0.00001 -0.00023 0.00001 0.00003 -0.00011 0.00001 0.00000 0.00001 -0.00010 0.00001 -0.00002 0.00006 -0.00001 0.00001 0.00004 -0.00006 0.00003 0.00004 0.00003 0.00008 0.00011 -0.00018 -0.00005 -0.00022 0.00024 0.00017 0.00006 -0.00025 -0.00004 -0.00005 0.00005 0.00019 0.00011 0.00005 -0.00019 -0.00009 0.00006 0.00022 -0.00004 -0.00011 -0.00007 0.00017 -0.00010 0.00002 0.00007 -0.00009 0.00003 0.00005 0.00007 -0.00001 -0.00007 -0.00006 0.00003 0.00003 -0.00006 0.00001 0.00005 -0.00007 -0.00006 0.00013 0.00004 0.00006 0.00019 0.00004 -0.00015 -0.00017 0.00040 0.00017 0.00072 0.00061 0.00067 0.00065 0.00053 0.00061 0.00050 0.00037 0.00046 0.00059 0.00047 0.00055 0.00091 0.00094 0.00117 0.00090 0.00092 0.00115 0.00120 0.00122 0.00145 0.00498 0.00439 0.00516 0.00457 0.00489 0.00429 -0.00262 -0.00286 -0.00279 -0.00303 -0.00270 -0.00294 -0.00057 -0.00093 0.00002 -0.00034 0.00049 0.00095 -0.00010 0.00037 0.00014 -0.00019 0.00050 0.00017 0.00000 0.00020 -0.00045 -0.00026 -0.00007 -0.00024 0.00026 0.00009 0.00000 0.00017 -0.00019 -0.00002 0.00023 0.00000 -0.00030 0.00000 0.00017 0.00004 0.00007 0.00000 -0.00024 0.00003 0.00003 -0.00010 0.00003 0.00001 0.00000 -0.00008 0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00005 0.00004 0.00006 0.00004 0.00010 0.00010 -0.00018 -0.00007 -0.00021 0.00031 0.00015 0.00002 -0.00024 -0.00008 -0.00001 0.00003 0.00020 0.00012 0.00010 -0.00015 -0.00003 0.00002 0.00024 -0.00019 -0.00005 -0.00015 0.00018 -0.00011 0.00002 0.00009 -0.00009 0.00003 0.00005 0.00005 -0.00005 -0.00001 -0.00007 0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00008 -0.00008 0.00016 0.00000 0.00012 0.00024 -0.00001 -0.00021 -0.00014 0.00012 -0.00028 0.00266 0.00260 0.00255 0.00103 0.00085 0.00094 0.00080 0.00063 0.00072 0.00095 0.00077 0.00086 0.00057 0.00059 0.00094 0.00058 0.00060 0.00095 0.00086 0.00087 0.00123 0.00287 0.00235 0.00312 0.00260 0.00284 0.00232 -0.00100 -0.00141 -0.00112 -0.00153 -0.00121 -0.00162 -0.00050 -0.00085 0.00002 -0.00033 0.00038 0.00091 -0.00013 0.00040 0.00019 -0.00019 0.00054 0.00017 0.00003 0.00024 -0.00050 -0.00029 -0.00007 -0.00030 0.00030 0.00007 -0.00004 0.00019 -0.00024 -0.00001 2.66823 2.64537 2.80496 2.36596 2.93375 2.91692 2.09138 2.08874 2.87629 2.09525 2.09292 2.87249 2.09790 2.08702 2.68064 2.68342 2.67126 2.07176 2.66819 2.07213 2.65373 2.06719 2.65588 2.06718 2.08410 2.08445 2.07655 2.01734 1.95057 1.91066 1.92042 1.91698 1.90792 1.85486 1.96215 1.89458 1.90459 1.92015 1.91741 1.86209 1.96494 1.91341 1.95243 1.87102 1.90171 1.85538 2.11228 2.10440 2.06607 2.11845 2.08515 2.07958 2.11843 2.08587 2.07888 2.14246 1.93163 2.20895 2.06073 2.12674 2.09571 2.06102 2.12682 2.09534 2.07106 2.07045 2.14167 1.92390 1.92456 1.82885 1.90392 1.94137 1.94055 -0.02070 3.10366 1.04407 -1.05913 3.13438 3.12150 -1.03340 0.98967 0.99371 3.12200 -1.13812 -1.03862 1.08966 3.11273 3.01322 0.93217 -1.12150 -1.14581 3.05633 1.00266 0.88297 -1.19809 3.03143 -1.74856 1.36081 2.42092 -0.75289 0.37599 -2.79782 2.66279 -0.49685 -1.51483 1.60871 0.48623 -2.67341 3.10794 -0.03630 -0.00212 3.13682 -3.10886 0.03733 0.00136 -3.13564 0.00077 3.13923 -3.13818 0.00027 0.00072 -3.13802 3.13774 -0.00101 3.13940 0.00145 0.00089 -3.13707 -3.14014 -0.00218 -0.00134 3.13662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.009469 0.002249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.649898e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 13 10 14 10 5 6 15 16 7 17 18 10 19 20 8 9 11 21 12 22 13 23 13 24 25 26 27 1.4118 1.3999 1.4845 1.252 1.5524 1.5435 1.1067 1.1053 1.5222 1.1087 1.1075 1.5201 1.1101 1.1044 1.4185 1.42 1.4135 1.0963 1.4119 1.0965 1.4043 1.0939 1.4055 1.0939 1.1028 1.103 1.0988 -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 = 0.0|-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 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 10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 10 10 19 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 1 1 11 2 2 2 25 25 26 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 10 19 20 19 20 20 8 9 9 11 21 21 12 22 22 3 6 6 13 23 23 13 24 24 11 12 12 25 26 27 26 27 27 115.5798 111.7697 109.4767 110.0443 109.8172 109.3073 106.2747 112.4366 108.5565 109.1256 110.0144 109.8483 106.6833 112.5773 109.6392 111.8676 107.2004 108.9459 106.3162 121.0276 120.5817 118.3665 121.3844 119.4691 119.1463 121.3819 119.5097 119.108 122.751 110.6774 126.5637 118.0754 121.8513 120.0731 118.0918 121.857 120.051 118.6673 118.6327 122.6997 110.2317 110.2621 104.7714 109.0872 111.2443 111.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 10 10 10 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 25 26 27 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 8 9 8 9 8 9 2 3 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 -1.193 177.8425 59.6685 -60.8325 179.4405 178.7901 -59.258 56.6501 56.8895 178.8413 -65.2506 -59.5628 62.3891 178.2972 172.6125 53.3758 -64.3109 -65.6829 175.0805 57.3938 50.5413 -68.6953 173.6179 -100.3498 77.8342 138.5297 -43.2863 21.38 -160.436 152.6234 -28.3865 -86.7297 92.2603 27.9281 -153.0819 178.1004 -2.031 -0.1229 179.7457 -178.146 2.087 0.0855 -179.6815 0.0333 179.8751 -179.8357 0.0062 0.0397 -179.8092 179.8076 -0.0413 179.8786 0.1001 0.0338 -179.7447 -179.9145 -0.1359 -0.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.11490319999996 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.110342 0.000000 8.631664 2.306605 0.000000 6.413065 3.720150 2.830195 0.000000 5.620450 4.920788 4.358094 1.535713 0.000000 7.910298 2.352550 2.423864 1.530175 2.570386 0.000000 4.113577 6.239563 5.261383 2.560396 1.506874 3.926151 0.000000 3.638272 6.935099 5.878605 3.377232 2.500026 4.720938 1.387090 0.000000 3.638257 6.999009 5.879437 3.377076 2.499655 4.734220 1.387093 2.416020 0.000000 8.837924 1.364570 1.224160 2.536342 3.916575 1.511589 5.096373 5.796150 5.819985 0.000000 2.368173 8.225970 6.967555 4.608558 3.781703 6.032277 2.402351 1.394899 2.789671 7.027453 0.000000 2.368246 8.279965 6.968282 4.608517 3.781575 6.042744 2.402513 2.789909 1.394938 7.047166 2.416010 0.000000 1.339516 8.825974 7.452963 5.114229 4.280934 6.595620 2.774061 2.416079 2.415982 7.577526 1.394861 1.394893 0.000000 11.162002 1.431085 2.714832 4.896167 6.222701 3.683118 7.453166 8.092721 8.168998 2.364267 9.328174 9.394454 9.919519 0.000000 6.269088 3.982059 2.754794 1.098092 2.161638 2.155851 2.785689 3.164598 3.768354 2.750560 4.338283 4.796566 5.031595 4.997069 0.000000 6.294427 4.041822 2.750825 1.097911 2.162432 2.157160 2.801593 3.791100 3.177503 2.770932 4.822431 4.356661 5.055717 5.068792 1.751430 0.000000 6.069895 5.076918 4.790896 2.162713 1.098235 2.801922 2.135865 3.337341 2.631491 4.214417 4.493686 3.997642 4.755521 6.427184 3.066500 2.514318 0.000000 6.068141 5.014352 4.790529 2.162868 1.098208 2.786660 2.134282 2.629678 3.336020 4.191422 3.995757 4.492315 4.753810 6.358176 2.525899 3.067022 1.743970 0.000000 8.256484 2.621312 3.092388 2.159775 2.823153 1.095579 4.232359 5.239235 4.824268 2.124507 6.526937 6.198857 6.934639 3.973646 3.061685 2.495822 2.609696 3.135597 0.000000 8.222633 2.552562 3.123937 2.155034 2.799465 1.095843 4.202947 4.779603 5.222993 2.124329 6.155593 6.505942 6.901631 3.909857 2.502765 3.059752 3.128005 2.567093 1.782630 0.000000 4.513005 6.667397 5.778651 3.441854 2.716532 4.587466 2.159104 1.086287 3.404177 5.625038 2.148365 3.876156 3.396682 7.807754 3.034225 4.104615 3.678908 2.452332 5.243266 4.422147 0.000000 4.513171 6.785237 5.780031 3.441415 2.715728 4.611603 2.159033 3.404158 1.086356 5.668577 3.875990 2.148482 3.396712 7.947955 4.082818 3.036868 2.453698 3.677812 4.476983 5.240363 4.308019 0.000000 2.616273 8.896659 7.628702 5.410860 4.652718 6.785322 3.388092 2.154312 3.875658 7.722338 1.085987 3.399934 2.153698 9.955971 4.982862 5.708533 5.437892 4.697041 7.371371 6.799673 2.472280 4.961971 0.000000 2.616602 8.985124 7.629730 5.410659 4.652412 6.801708 3.388218 3.875899 2.154350 7.754059 3.400021 1.085991 2.153868 10.066020 5.680874 4.998281 4.698817 5.436585 6.849094 7.356771 4.962143 2.472394 4.296536 0.000000 11.128812 2.080837 2.715998 5.073554 6.454365 4.038280 7.582938 8.054826 8.387813 2.664721 9.246128 9.537633 9.926435 1.094222 4.933343 5.306620 6.829921 6.535071 4.574327 4.159309 7.683585 8.294442 9.777178 10.262913 0.000000 11.248598 2.080798 2.716142 5.126549 6.514637 4.052904 7.667643 8.410287 8.218674 2.664792 9.581965 9.414253 10.038034 1.094210 5.300809 5.062974 6.647856 6.819538 4.211153 4.528923 8.252359 7.900459 10.269885 9.990069 1.800470 0.000000 12.102187 2.053351 3.785819 5.751726 6.971100 4.404189 8.284952 8.932980 9.028767 3.273702 10.212671 10.296592 10.835571 1.093263 5.910757 5.995218 7.095486 7.008638 4.557758 4.470629 8.598851 8.775235 10.834151 10.974327 1.777662 1.777612 0.000000 2.4671276 0.1954383 0.1944021 -9.94976 -9.91051 -9.90951 -9.90926 -9.90923 -9.90803 -9.90795 -9.89787 -9.89543 -1.13350 -1.03354 -0.95263 -0.79839 -0.74108 -0.70747 -0.69220 -0.67202 -0.62642 -0.57094 -0.56255 -0.53061 -0.50921 -0.49256 -0.45703 -0.45556 -0.44608 -0.42294 -0.41956 -0.41645 -0.40738 -0.40064 -0.38809 -0.37787 -0.37166 -0.36115 -0.34668 -0.32964 -0.32595 -0.31054 -0.30156 -0.30131 -0.29900 -0.29027 -0.26415 -0.23720 -0.23142 -0.21435 -0.04359 -0.03867 -0.02965 0.05696 0.06907 0.08141 0.09301 0.10095 0.11385 0.12003 0.13380 0.13853 0.13917 0.15092 0.16323 0.16555 0.16636 0.17153 0.18584 0.18867 0.19764 0.19867 0.20203 0.22109 0.22976 0.23533 0.24321 0.24982 0.26769 0.27273 0.28374 0.29313 0.30264 0.30861 0.31689 0.32462 0.32490 0.34176 0.34694 0.36114 0.36404 0.37882 0.38411 0.38946 0.40082 0.40479 0.41082 0.42378 0.43898 0.44686 0.45016 0.45958 0.49131 0.50833 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154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27949 -18.81212 -18.76215 -10.02823 -9.98439 -9.94976 -9.91051 -9.90951 -9.90926 -9.90923 -9.90803 -9.90795 -9.89787 -9.89543 -1.13350 -1.03354 -0.95263 -0.79839 -0.74108 -0.70747 -0.69220 -0.67202 -0.62642 -0.57094 -0.56255 -0.53061 -0.50921 -0.49256 -0.45703 -0.45556 -0.44608 -0.42294 -0.41956 -0.41645 -0.40738 -0.40064 -0.38809 -0.37787 -0.37166 -0.36115 -0.34668 -0.32964 -0.32595 -0.31054 -0.30156 -0.30131 -0.29900 -0.29027 -0.26415 -0.23720 -0.23142 -0.21435 -0.04359 -0.03867 -0.02965 0.05696 0.06907 0.08141 0.09301 0.10095 0.11385 0.12003 0.13380 0.13853 0.13917 0.15092 0.16323 0.16555 0.16636 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13092 0.86137 1.02378 0.90573 1.16071 1.35410 1.43180 0.34373 0.47034 0.48977 1.13232 0.85934 0.94982 0.86900 0.99175 1.19860 1.26348 0.11703 0.38290 0.46531 1.13249 0.85920 0.97578 0.84138 1.30409 1.08111 1.01279 0.43729 0.20249 0.36617 1.17426 0.81424 0.72633 0.60041 0.84177 0.89182 0.93988 0.04105 0.10835 0.24224 1.17421 0.81414 0.72124 0.68672 0.87052 0.89081 0.93546 0.06741 0.15405 0.24150 1.17420 0.81415 0.72726 0.62856 0.86999 0.89819 0.93861 0.07594 0.15318 0.21997 1.17434 0.81393 0.75711 0.36152 0.89551 0.79305 0.92605 -0.11131 0.12771 -0.28164 1.17434 0.81402 0.75254 0.52911 0.90188 0.79430 0.94276 0.11462 0.21563 0.15645 1.17434 0.81402 0.75260 0.52902 0.90137 0.79592 0.94156 0.10933 0.22772 0.14947 1.17458 0.81396 0.80544 0.22278 0.84745 0.89041 0.72737 0.04290 0.07893 0.18016 1.17432 0.81411 0.75036 0.52537 0.91171 0.80922 0.92718 0.10461 0.23477 0.13074 1.17432 0.81411 0.75034 0.52563 0.91312 0.80593 0.92902 0.10913 0.22425 0.13680 1.17441 0.81402 0.78068 0.26599 0.72518 0.82772 0.98157 0.04260 0.15856 -0.07414 1.17427 0.81435 0.75069 0.65787 0.79925 0.88451 0.98583 0.11923 0.14090 0.19871 0.51571 0.25517 0.51572 0.25293 0.51787 0.27835 0.51789 0.27962 0.51211 0.24298 0.51199 0.24499 0.51974 0.23326 0.51970 0.23321 0.51540 0.23296 0.51539 0.23289 0.51436 0.24577 0.51433 0.24548 0.51602 0.24663 -2.9898 -2.0352 -0.3006 3.6292 -79.4934 -88.6067 -73.8743 -0.3287 0.9316 -1.9443 1.1647 -7.9486 6.7839 -0.3287 0.9316 -1.9443 -167.1087 -0.2792 0.8132 16.2889 6.1656 -2.0576 22.8128 1.9668 -0.8854 1.3775 -5406.5421 -372.1650 -319.0195 -186.3672 11.6157 40.8748 -1.0232 -2.7554 -2.1814 -1135.2809 -967.6546 -117.4454 -21.0848 3.3230 8.6668 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 0 183.11490319999996 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.131704 0.000000 8.804086 2.328843 0.000000 6.473613 3.722687 2.948249 0.000000 5.746939 4.943469 4.440416 1.552387 0.000000 7.987766 2.402739 2.479073 1.543545 2.563163 0.000000 4.225180 6.237557 5.369188 2.555531 1.522195 3.922828 0.000000 3.704777 7.008203 6.310515 3.501732 2.560336 4.826638 1.418532 0.000000 3.703956 6.966489 5.699287 3.295986 2.555994 4.693896 1.420048 2.437802 0.000000 8.900068 1.399870 1.252013 2.548518 3.920172 1.520110 5.101293 5.987306 5.691756 0.000000 2.422312 8.279545 7.366037 4.713430 3.865685 6.132852 2.469584 1.413549 2.829681 7.195111 0.000000 2.422872 8.242771 6.842693 4.559859 3.861494 6.026536 2.469455 2.829575 1.411918 6.947236 2.465737 0.000000 1.411843 8.796029 7.567186 5.109820 4.335135 6.606810 2.813339 2.416326 2.416124 7.580131 1.404298 1.405455 0.000000 11.212106 1.484483 2.733264 4.948791 6.294970 3.776942 7.500763 8.272702 8.116935 2.440866 9.475812 9.337592 9.925722 0.000000 6.300860 3.908029 3.152278 1.106677 2.186383 2.183002 2.779583 3.323696 3.647213 2.848210 4.454227 4.702568 5.003761 5.027270 0.000000 6.345128 4.080986 2.662005 1.105317 2.192682 2.175421 2.808677 3.937283 3.050269 2.722204 4.947578 4.266344 5.046476 5.106367 1.769763 0.000000 6.225327 5.155187 4.682093 2.175940 1.108741 2.785358 2.168329 3.375289 2.758948 4.155405 4.574123 4.133545 4.838015 6.507515 3.091658 2.527516 0.000000 6.220427 4.998262 4.975610 2.182454 1.107512 2.772953 2.165285 2.668019 3.442071 4.227093 4.072076 4.621014 4.833134 6.428317 2.546987 3.099691 1.777900 0.000000 8.328857 2.858273 2.991674 2.183300 2.754130 1.110147 4.191328 5.266291 4.807747 2.131015 6.572947 6.205988 6.934443 4.184525 3.098206 2.568440 2.515041 3.030983 0.000000 8.368893 2.453568 3.296019 2.207282 2.872624 1.104397 4.272235 4.929336 5.283839 2.149549 6.301851 6.584773 6.982671 3.922591 2.532525 3.106082 3.215290 2.634196 1.772287 0.000000 4.588150 6.797038 6.441024 3.646945 2.765013 4.754579 2.178156 1.096341 3.433384 5.950488 2.170174 3.925905 3.410102 8.097383 3.331751 4.336308 3.676368 2.434414 5.283267 4.611436 0.000000 4.587083 6.720748 5.330901 3.288258 2.758008 4.512055 2.180114 3.433584 1.096528 5.409815 3.926194 2.168447 3.409992 7.812145 3.888885 2.786939 2.603840 3.788359 4.436909 5.264832 4.342701 0.000000 2.645920 8.994269 8.195941 5.572363 4.755559 6.938948 3.468535 2.196974 3.923353 7.987161 1.093888 3.447834 2.169835 10.181679 5.178774 5.895056 5.521047 4.782531 7.448439 6.987798 2.524936 5.019816 0.000000 2.645985 8.935443 7.355982 5.343604 4.750049 6.773867 3.468684 3.923239 2.195553 7.592271 3.447491 1.093886 2.170637 9.955414 5.552004 4.870538 4.872493 5.591750 6.873383 7.432986 5.019524 2.522853 4.335331 0.000000 11.009988 2.133592 2.703085 5.049671 6.501596 4.140130 7.554310 8.228125 8.149380 2.729051 9.342050 9.271176 9.787538 1.102828 4.915068 5.150695 6.862246 6.675753 4.752876 4.319623 8.063873 7.920882 9.997844 9.881958 0.000000 11.486379 2.134119 2.733617 5.266552 6.610334 4.122442 7.804620 8.718268 8.255613 2.738034 9.895429 9.484602 10.208821 1.103020 5.504331 5.226156 6.677971 6.882392 4.312206 4.488393 8.660584 7.811921 10.678934 10.002848 1.796789 0.000000 12.076968 2.059819 3.798285 5.750231 6.995776 4.460969 8.272713 8.978176 8.989435 3.319439 10.227888 10.236847 10.770318 1.098812 5.809632 6.035481 7.196911 6.986157 4.814210 4.375112 8.696997 8.718252 10.885772 10.901360 1.817085 1.816688 0.000000 2.2386568 0.1945914 0.1900994 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5296 LenP2D= 17700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -676.130796831797 -676.113807366969 0.016989464828 -676.321937589247 -0.208130222277 -676.183352508481 0.138585080766 -676.394104782156 -0.210752273676 -676.414870013330 -0.020765231174 -676.416065424592 -0.001195411262 -676.416163173059 -0.000097748467 -676.416170130766 -0.000006957708 -676.416298902446 -0.000128771679 -676.416298827952 0.000000074494 -676.416299115039 -0.000000287087 -676.416299117686 -0.000000002647 -676.416299139524 -0.000000021838 -676.416299140526 -0.000000001001 -676.416299140569 -0.000000000043 -676.416299140598 -0.000000000029 -676.416299141 17 6.740498929596e+02 -3.218647671565e+03 1.050178586117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17627918e+00 -8.00703138e-01 -1.18252200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047640954 0.019736496 0.001070479 -0.004266280 -0.020363169 -0.002435526 -0.003230962 0.042071266 0.006217718 0.001613718 0.007609893 0.001331079 -0.005725184 -0.009321044 -0.000864406 0.007698676 -0.000231867 -0.000344639 -0.032931422 -0.012686940 -0.000435304 0.008540660 0.005288067 -0.008468063 0.008992866 0.003644600 0.009086981 0.025281976 -0.031178266 -0.004910819 0.009052679 0.005712052 -0.014572938 0.009607350 0.002939216 0.015036280 -0.042403227 -0.017488441 -0.000896845 -0.022457622 0.010395203 0.000205329 0.000798227 0.004476941 -0.003498466 0.000926110 0.003730354 0.004227335 -0.001910361 -0.003906902 0.006016698 -0.002260608 -0.002630131 -0.006656382 -0.002746516 -0.008237022 0.002482978 -0.003404867 -0.007477667 -0.003366093 -0.003553999 -0.001439672 -0.004607684 -0.003344565 -0.002293625 0.004340254 0.004726150 0.002334481 -0.004588319 0.004881836 0.001437587 0.004773948 0.000261360 0.007384297 -0.002033933 -0.000304205 0.006711372 0.003780113 -0.001482742 -0.006217080 -0.000889778 0.047640954 0.012386655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.429226227106 -676.429627944460 -0.000401717354 -676.429628533617 -0.000000589157 -676.429770629489 -0.000142095872 -676.429769545905 0.000001083584 -676.429771096075 -0.000001550171 -676.429771070493 0.000000025583 -676.429771134121 -0.000000063628 -676.429771135950 -0.000000001829 -676.429771136030 -0.000000000080 -676.429771136066 -0.000000000036 -676.429771136 11 6.731312106896e+02 -3.194813780768e+03 1.038884041405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.269269 -18.810430 -18.763538 -10.031351 -9.988305 -9.952877 -9.922714 -9.919187 -9.918725 -9.918668 -9.917764 -9.917202 -9.909256 -9.905444 -1.096758 -1.010028 -0.932385 -0.792735 -0.740744 -0.703430 -0.690666 -0.664719 -0.626082 -0.568471 -0.562158 -0.529600 -0.504282 -0.481204 -0.453240 -0.446889 -0.433416 -0.425929 -0.415653 -0.406579 -0.397288 -0.389580 -0.387848 -0.380169 -0.370478 -0.357762 -0.341049 -0.334165 -0.323778 -0.310347 -0.307816 -0.302845 -0.301487 -0.294893 -0.260785 -0.238737 -0.230680 -0.217389 -0.050402 -0.049350 -0.038018 0.039513 0.047850 0.077825 0.086678 0.090894 0.104919 0.110241 0.122179 0.127335 0.132420 0.143865 0.150591 0.153770 0.155779 0.164876 0.172716 0.184399 0.189867 0.193489 0.198618 0.218823 0.220753 0.225335 0.238974 0.245867 0.256944 0.267490 0.279240 0.285701 0.294669 0.298815 0.309631 0.313904 0.322263 0.329644 0.335704 0.346107 0.357160 0.365874 0.376055 0.386389 0.390470 0.400098 0.403218 0.415905 0.430054 0.435847 0.448535 0.448864 0.476246 0.485287 0.506796 0.509869 0.515796 0.552549 0.587105 0.597020 0.621285 0.640158 0.662132 0.670589 0.709979 0.729481 0.747865 0.753378 0.808562 0.827211 0.841380 0.859527 0.893404 0.895140 0.901057 0.906343 0.924512 0.926599 0.972126 0.981433 0.998599 1.018140 1.026884 1.042892 1.058478 1.072764 1.089501 1.098167 1.129584 1.169301 1.177830 1.196905 1.224661 1.327931 1.335300 1.416154 1.465777 1.636214 1.703226 1.930435 22.284834 22.404976 22.492018 22.500264 22.558382 22.560563 22.619415 22.658216 22.668107 22.675503 22.765082 41.494266 41.537199 52.993796 37.168021 29.116146 29.117129 15.957386 15.957771 15.958597 15.955668 15.955945 15.954271 15.954880 15.955182 15.955078 15.956957 15.958100 3.673004 2.491480 2.825425 1.530463 1.439418 1.636033 1.614267 1.673858 1.662927 1.464912 1.623532 1.497883 1.768387 1.851404 1.504187 1.203692 1.354629 1.506342 1.564651 1.532883 1.496658 1.222291 1.911292 1.578590 1.446950 1.534527 1.721918 1.569790 1.679750 1.855825 1.485936 2.042435 1.966613 1.237964 2.305165 1.140017 2.422370 1.607004 1.407747 2.169952 1.722461 1.978590 2.313421 1.297749 1.413154 1.364866 1.361181 1.316831 1.176945 1.418529 1.286512 1.300540 1.412528 1.257804 1.585861 1.142515 1.245926 1.471479 1.520633 1.306848 1.293632 1.585411 1.316079 1.200884 1.377307 1.353700 1.473355 1.517169 1.445834 1.376798 1.455367 1.519088 1.524530 1.729603 1.375594 1.736795 1.628673 2.158982 1.411741 1.928472 2.025158 1.799478 2.136939 1.709808 1.714815 1.976408 2.261599 1.864723 2.185845 1.558887 1.951811 2.075125 3.056058 2.281488 1.933070 2.005427 2.387814 2.573886 3.190159 2.210734 2.389409 1.885052 2.449865 2.320835 2.424555 2.455327 2.734065 2.746086 2.844568 2.761828 3.090536 3.051897 2.936141 3.035113 2.906287 3.016089 3.047550 2.851817 2.924963 2.880005 2.963115 2.566989 2.759512 2.661073 3.199906 2.666239 2.708613 2.678755 2.613199 2.762534 2.750557 2.785951 2.746717 2.793356 2.903478 5.055005 5.362036 6.422794 57.406693 57.406234 57.406601 57.392881 57.408747 57.407927 57.400802 57.378613 57.386420 57.394944 57.382851 105.850126 105.841869 135.434983 6.731312106896D+02 PT5581.900S 2017-07-13T12:43:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O C C C C C C C C C C C H H H H H H H H H H H H H -0.172239 -0.229550 -0.212777 -0.380364 -0.556071 -0.500053 0.543717 -0.395646 -0.395346 0.216027 -0.382373 -0.382657 0.303416 -0.525614 0.229128 0.231345 0.203778 0.202489 0.244907 0.243019 0.247006 0.247094 0.251640 0.251722 0.239866 0.240190 0.237348 0.00000 -9.95288 -9.92271 -9.91919 -9.91873 -9.91867 -9.91776 -9.91720 -9.90926 -9.90544 -1.09676 -1.01003 -0.93239 -0.79273 -0.74074 -0.70343 -0.69067 -0.66472 -0.62608 -0.56847 -0.56216 -0.52960 -0.50428 -0.48120 -0.45324 -0.44689 -0.43342 -0.42593 -0.41565 -0.40658 -0.39729 -0.38958 -0.38785 -0.38017 -0.37048 -0.35776 -0.34105 -0.33416 -0.32378 -0.31035 -0.30782 -0.30285 -0.30149 -0.29489 -0.26079 -0.23874 -0.23068 -0.21739 -0.05040 -0.04935 -0.03802 0.03951 0.04785 0.07782 0.08668 0.09089 0.10492 0.11024 0.12218 0.12733 0.13242 0.14386 0.15059 0.15377 0.15578 0.16488 0.17272 0.18440 0.18987 0.19349 0.19862 0.21882 0.22075 0.22533 0.23897 0.24587 0.25694 0.26749 0.27924 0.28570 0.29467 0.29882 0.30963 0.31390 0.32226 0.32964 0.33570 0.34611 0.35716 0.36587 0.37606 0.38639 0.39047 0.40010 0.40322 0.41591 0.43005 0.43585 0.44853 0.44886 0.47625 0.48529 0.50680 0.50987 0.51580 0.55255 0.58711 0.59702 0.62128 0.64016 0.66213 0.67059 0.70998 0.72948 0.74787 0.75338 0.80856 0.82721 0.84138 0.85953 0.89340 0.89514 0.90106 0.90634 0.92451 0.92660 0.97213 0.98143 0.99860 1.01814 1.02688 1.04289 1.05848 1.07276 1.08950 1.09817 1.12958 1.16930 1.17783 1.19690 1.22466 1.32793 1.33530 1.41615 1.46578 1.63621 1.70323 1.93044 22.28483 22.40498 22.49202 22.50026 22.55838 22.56056 22.61942 22.65822 22.66811 22.67550 22.76508 41.49427 41.53720 52.99380 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.26927 -18.81043 -18.76354 -10.03135 -9.98831 -9.95288 -9.92271 -9.91919 -9.91873 -9.91867 -9.91776 -9.91720 -9.90926 -9.90544 -1.09676 -1.01003 -0.93239 -0.79273 -0.74074 -0.70343 -0.69067 -0.66472 -0.62608 -0.56847 -0.56216 -0.52960 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13098 0.86133 1.02534 0.91684 1.14885 1.34163 1.42604 0.37725 0.48093 0.50037 1.13243 0.85925 0.95478 0.88935 0.98763 1.19753 1.22303 0.16867 0.41557 0.43956 1.13254 0.85916 0.97737 0.85406 1.28871 1.05268 1.03418 0.44917 0.27120 0.31877 1.17430 0.81426 0.72576 0.61745 0.83108 0.88368 0.93979 0.04346 0.11889 0.23328 1.17426 0.81418 0.72034 0.69682 0.85927 0.88436 0.93191 0.06863 0.14983 0.25617 1.17424 0.81418 0.72589 0.65054 0.86289 0.88885 0.93552 0.07331 0.14577 0.21506 1.17441 0.81398 0.75514 0.40265 0.88136 0.78645 0.90925 -0.09208 0.12970 -0.27703 1.17440 0.81405 0.75250 0.55329 0.88514 0.78996 0.93258 0.10894 0.22777 0.15826 1.17439 0.81405 0.75222 0.55007 0.88845 0.78903 0.93269 0.11502 0.21418 0.13249 1.17469 0.81393 0.80748 0.25935 0.82957 0.83294 0.75696 0.04726 0.10226 0.13685 1.17435 0.81414 0.75058 0.53745 0.90160 0.80653 0.92188 0.12323 0.22018 0.11286 1.17435 0.81414 0.75031 0.54226 0.89659 0.80751 0.92623 0.10458 0.22521 0.12813 1.17454 0.81400 0.78107 0.33021 0.70210 0.80879 0.97129 0.04372 0.16267 -0.09988 1.17437 0.81434 0.75167 0.67192 0.77299 0.88559 0.97032 0.11755 0.15052 0.19532 0.51262 0.26250 0.51129 0.24500 0.51207 0.28152 0.51382 0.27838 0.50573 0.25750 0.50864 0.24331 0.51569 0.24620 0.51531 0.24583 0.50992 0.23710 0.50989 0.23679 0.50980 0.24691 0.50999 0.24913 0.51309 0.25296 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 F O O C C C C C C C C C C C H H H H H H H H H H H H H -0.209578 -0.267804 -0.237836 -0.381949 -0.555777 -0.486248 0.516170 -0.396890 -0.362609 0.238715 -0.362802 -0.369304 0.311488 -0.504595 0.224881 0.243710 0.206416 0.207797 0.236774 0.248046 0.238112 0.238854 0.252987 0.253321 0.243291 0.240884 0.233946 0.00000 -1.20127642e+00 -7.82380555e-01 -3.97840788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0533 -1.9886 -1.0112 3.7815 -83.3162 -86.0224 -76.7117 -1.8772 1.9550 -3.0496 -1.2994 -4.0056 5.3051 -1.8772 1.9550 -3.0496 -175.9050 4.4143 -7.9723 2.9806 4.5908 -11.8044 35.7387 -1.3027 -5.1049 12.6487 -5565.0140 -362.0509 -370.7539 -263.0256 33.3463 -12.9450 -42.2603 42.6010 -32.1337 -1121.7476 -1014.4271 -130.9422 -55.4997 27.4670 16.6131 0 -676.4297711 8.231E-9 3.531E-5 -0.9660959,-2.9780859,3.9441817,-1.3956229,1.453521,-2.267316 C01 [X(C11H13F1O2)] -1.2012764 -0.7823806 -0.3978408 @ 0.000083410 0.000044987 0.000000331 -0.000067415 0.000065877 -0.000031087 0.000003431 -0.000038969 -0.000012325 -0.000045372 0.000051009 -0.000007803 0.000104588 -0.000034274 -0.000011666 -0.000037998 0.000027926 0.000023324 -0.000030201 -0.000007233 0.000032863 -0.000039378 -0.000002831 -0.000046982 -0.000057509 -0.000009923 0.000009997 0.000026417 0.000025789 0.000042125 0.000026306 0.000027873 -0.000017705 0.000046952 0.000028025 -0.000003631 -0.000098790 -0.000069005 0.000013781 0.000110170 -0.000104754 -0.000003824 0.000015767 0.000006370 -0.000016173 0.000000971 -0.000009303 0.000011998 -0.000013903 0.000011780 0.000022168 -0.000016687 -0.000007832 -0.000006386 0.000010118 -0.000007138 0.000008171 0.000007467 -0.000012830 -0.000006659 0.000000230 -0.000011654 0.000001586 0.000003164 -0.000010097 -0.000002576 0.000007232 -0.000004904 -0.000013678 0.000004932 0.000002366 0.000011025 -0.000010436 0.000018326 -0.000015445 -0.000004794 0.000023590 0.000020285 -0.000028671 -0.000003169 -0.000001714 183.11490319999996 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000140723 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.11490319999996 0 1 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10968.inp" -scrdir="/scratch/" chk=000140723-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 000140723 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000046 0.093357 0.033302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.132616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.3687958494 166 388 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.11490319999996 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.131703 0.000000 8.804086 2.328842 0.000000 6.473613 3.722686 2.948249 0.000000 5.746939 4.943469 4.440416 1.552387 0.000000 7.987765 2.402739 2.479073 1.543545 2.563163 0.000000 4.225179 6.237556 5.369188 2.555532 1.522196 3.922828 0.000000 3.704777 7.008202 6.310515 3.501732 2.560336 4.826638 1.418532 0.000000 3.703956 6.966488 5.699287 3.295986 2.555995 4.693896 1.420048 2.437802 0.000000 8.900068 1.399870 1.252013 2.548517 3.920171 1.520109 5.101293 5.987306 5.691756 0.000000 2.422312 8.279544 7.366037 4.713430 3.865685 6.132852 2.469584 1.413550 2.829681 7.195110 0.000000 2.422872 8.242770 6.842693 4.559859 3.861494 6.026535 2.469455 2.829574 1.411917 6.947235 2.465737 0.000000 1.411842 8.796028 7.567186 5.109820 4.335135 6.606810 2.813338 2.416326 2.416124 7.580130 1.404299 1.405455 0.000000 11.212106 1.484483 2.733264 4.948791 6.294970 3.776942 7.500763 8.272701 8.116935 2.440866 9.475812 9.337592 9.925722 0.000000 6.300859 3.908029 3.152278 1.106677 2.186383 2.183002 2.779583 3.323695 3.647212 2.848210 4.454226 4.702567 5.003760 5.027270 0.000000 6.345127 4.080986 2.662006 1.105317 2.192682 2.175421 2.808676 3.937282 3.050268 2.722204 4.947577 4.266343 5.046476 5.106368 1.769764 0.000000 6.225327 5.155187 4.682094 2.175940 1.108741 2.785358 2.168330 3.375289 2.758949 4.155405 4.574123 4.133545 4.838015 6.507516 3.091658 2.527517 0.000000 6.220426 4.998262 4.975610 2.182454 1.107512 2.772954 2.165285 2.668018 3.442070 4.227093 4.072075 4.621014 4.833133 6.428317 2.546987 3.099691 1.777900 0.000000 8.328857 2.858273 2.991674 2.183299 2.754129 1.110147 4.191327 5.266290 4.807747 2.131014 6.572947 6.205988 6.934443 4.184525 3.098205 2.568440 2.515042 3.030984 0.000000 8.368893 2.453569 3.296019 2.207281 2.872623 1.104398 4.272235 4.929336 5.283839 2.149549 6.301850 6.584773 6.982671 3.922592 2.532525 3.106082 3.215290 2.634196 1.772287 0.000000 4.588150 6.797038 6.441024 3.646946 2.765013 4.754579 2.178157 1.096341 3.433384 5.950488 2.170174 3.925905 3.410102 8.097384 3.331751 4.336308 3.676368 2.434414 5.283267 4.611436 0.000000 4.587083 6.720747 5.330902 3.288258 2.758008 4.512055 2.180113 3.433584 1.096528 5.409815 3.926194 2.168446 3.409992 7.812146 3.888885 2.786938 2.603841 3.788359 4.436909 5.264832 4.342701 0.000000 2.645920 8.994269 8.195941 5.572364 4.755559 6.938949 3.468535 2.196974 3.923352 7.987161 1.093888 3.447833 2.169834 10.181679 5.178774 5.895055 5.521046 4.782531 7.448439 6.987798 2.524936 5.019816 0.000000 2.645984 8.935442 7.355982 5.343604 4.750049 6.773867 3.468684 3.923239 2.195553 7.592271 3.447492 1.093886 2.170637 9.955414 5.552004 4.870537 4.872493 5.591749 6.873383 7.432986 5.019524 2.522852 4.335331 0.000000 11.009988 2.133592 2.703085 5.049671 6.501596 4.140130 7.554311 8.228125 8.149380 2.729052 9.342050 9.271176 9.787538 1.102828 4.915069 5.150696 6.862247 6.675754 4.752877 4.319623 8.063873 7.920883 9.997845 9.881958 0.000000 11.486379 2.134119 2.733617 5.266551 6.610334 4.122441 7.804620 8.718267 8.255612 2.738034 9.895429 9.484602 10.208820 1.103020 5.504331 5.226156 6.677971 6.882392 4.312206 4.488393 8.660584 7.811921 10.678933 10.002847 1.796789 0.000000 12.076968 2.059820 3.798285 5.750231 6.995776 4.460970 8.272714 8.978176 8.989435 3.319439 10.227889 10.236847 10.770318 1.098812 5.809633 6.035482 7.196912 6.986158 4.814210 4.375113 8.696997 8.718252 10.885773 10.901360 1.817085 1.816687 0.000000 C11H13FO2 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 0 183.11490319999996 AuxInfo=1/0/N:14,4,5,6,8,9,11,12,7,13,10,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27FOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s2;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2386570 0.1945914 0.1900994 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= 6105 NPrTT= 31209 LenC2= 5296 LenP2D= 17700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -676.164253113997 -676.117101342188 0.047151771809 -676.322342077375 -0.205240735187 -676.205780319636 0.116561757739 -676.405632421070 -0.199852101434 -676.428420769034 -0.022788347964 -676.429620563776 -0.001199794743 -676.429785624919 -0.000165061143 -676.429799926910 -0.000014301991 -676.429762607705 0.000037319204 -676.429762454924 0.000000152781 -676.429762856525 -0.000000401600 -676.429762856623 -0.000000000099 -676.429762870968 -0.000000014344 -676.429762872056 -0.000000001089 -676.429762872088 -0.000000000031 -676.429762872099 -0.000000000012 -676.429762872 17 6.731312513107e+02 -3.194813960685e+03 1.038884150652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407304. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.21D+02 7.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 7.21D+01 3.01D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 4.19D-01 6.33D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.53D-04 1.45D-03. 49 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.96D-08 1.08D-05. 7 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.71D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 4.85D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 381 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.903 11.026 109.733 10.634 -11.041 89.460 249.662 35.858 226.660 34.417 -31.003 159.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.800S 2017-07-13T12:48:46.000+02:00 -24.26927 -18.81043 -18.76354 -10.03136 -9.98831 -9.95288 -9.92271 -9.91919 -9.91872 -9.91866 -9.91776 -9.91719 -9.90926 -9.90544 -1.09676 -1.01003 -0.93239 -0.79274 -0.74074 -0.70343 -0.69066 -0.66472 -0.62608 -0.56847 -0.56216 -0.52960 -0.50428 -0.48121 -0.45324 -0.44689 -0.43342 -0.42593 -0.41565 -0.40658 -0.39729 -0.38958 -0.38784 -0.38017 -0.37048 -0.35776 -0.34105 -0.33416 -0.32378 -0.31035 -0.30781 -0.30284 -0.30148 -0.29489 -0.26079 -0.23873 -0.23068 -0.21739 -0.05040 -0.04936 -0.03801 0.03951 0.04785 0.07782 0.08667 0.09089 0.10492 0.11024 0.12218 0.12734 0.13242 0.14387 0.15059 0.15377 0.15578 0.16487 0.17272 0.18440 0.18987 0.19349 0.19862 0.21882 0.22075 0.22532 0.23898 0.24588 0.25694 0.26754 0.27924 0.28571 0.29468 0.29881 0.30964 0.31390 0.32226 0.32965 0.33571 0.34610 0.35713 0.36593 0.37608 0.38634 0.39045 0.40011 0.40327 0.41592 0.43005 0.43586 0.44854 0.44886 0.47625 0.48528 0.50679 0.50987 0.51580 0.55254 0.58712 0.59702 0.62129 0.64016 0.66212 0.67058 0.70997 0.72949 0.74785 0.75335 0.80851 0.82721 0.84138 0.85952 0.89340 0.89514 0.90106 0.90634 0.92451 0.92661 0.97213 0.98144 0.99859 1.01813 1.02687 1.04289 1.05848 1.07277 1.08950 1.09817 1.12960 1.16933 1.17784 1.19690 1.22465 1.32794 1.33531 1.41616 1.46580 1.63621 1.70323 1.93044 22.28484 22.40497 22.49202 22.50027 22.55838 22.56057 22.61942 22.65822 22.66811 22.67551 22.76509 41.49426 41.53719 52.99380 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 F O O C C C C C C C C C C C H H H H H H H H H H H H H -0.209579 -0.267744 -0.237756 -0.381839 -0.555879 -0.486175 0.516232 -0.396907 -0.362657 0.238477 -0.362855 -0.369197 0.311434 -0.504542 0.224880 0.243683 0.206452 0.207810 0.236766 0.248028 0.238071 0.238885 0.253015 0.253297 0.243280 0.240877 0.233943 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 F O O C C C C C C C C C C C -0.209579 -0.267744 -0.237756 0.086724 -0.141617 -0.001381 0.516232 -0.158836 -0.123772 0.238477 -0.109840 -0.115900 0.311434 0.213558 0.00000 1.20674125e+00 7.90765227e-01 3.63350401e-01 1.66903384e+02 1.10258382e+01 1.09733149e+02 1.06341400e+01 -1.10407265e+01 8.94604667e+01 -8.7328 -0.0009 -0.0004 0.0003 1.1342 7.6667 13.2901 19.8520 41.3291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7802 17.7116 41.3254 66.8286 89.2073 95.0014 119.5890 173.5570 197.0135 245.5828 282.7418 303.4649 371.1036 399.0769 411.7485 425.5165 477.5387 535.0629 576.4742 630.4087 662.8426 712.5761 745.0821 748.8958 813.3123 817.0489 833.5623 840.1755 853.1526 939.6520 954.3582 956.8245 1006.4771 1030.8691 1043.3079 1065.0026 1099.2321 1112.4767 1123.0870 1148.1357 1154.9387 1159.4344 1196.2207 1217.2130 1247.8218 1260.2809 1286.8220 1299.4808 1327.5964 1357.6513 1384.2897 1407.2443 1422.0082 1444.1552 1452.5042 1464.1002 1470.2067 1485.8211 1496.0438 1603.2407 1613.3056 1646.3601 2973.2044 2977.6484 3003.0497 3004.8283 3025.1298 3051.3772 3075.9079 3106.7123 3129.5960 3132.3434 3149.7281 3172.3712 3175.0254 4.2721 5.4834 6.4652 3.1449 2.0613 1.0766 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