Gaussian 09 GINC-KIMIK2023 CBGUSER 000102982 EM64L-G09RevD.01 30-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 451.0572543999997 0 1 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2285.inp" -scrdir="/scratch/" chk=000102982.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 000102982 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 20 20 22 24 26 26 20 21 21 22 22 23 23 23 24 24 25 25 25 26 27 27 27 20 22 21 26 21 23 24 25 27 28 1.3627 1.356 1.3544 1.3558 1.3541 1.3501 1.3525 1.3507 1.3587 1.3582 1.3512 1.35 1.3496 1.3593 1.3495 1.3506 1.3503 1.4285 1.4195 1.4231 1.4221 1.5259 1.5199 1.5138 1.5086 1.506 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 20 21 1 1 1 18 18 21 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 8 9 9 9 10 10 22 11 11 11 12 12 13 14 14 14 19 19 27 15 15 15 16 16 17 18 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 22 26 18 21 23 21 23 23 3 19 20 19 20 20 5 18 24 18 24 24 7 8 20 8 20 20 10 22 25 22 25 25 12 13 24 13 24 24 19 27 28 27 28 28 16 17 26 17 26 26 117.5305 113.3659 108.2148 109.0147 107.0949 113.5929 105.9709 112.6617 107.684 109.1565 109.8409 108.2276 110.6614 111.1819 107.8166 108.7287 108.932 110.5536 109.8667 110.868 107.2769 107.7766 111.8158 107.6049 110.7577 111.4051 106.531 108.6466 108.7631 109.0659 108.8084 114.7155 107.6939 107.611 110.5638 107.8504 111.2675 111.6805 108.2291 108.3596 109.0605 108.933 110.9759 111.1988 107.9229 107.9865 111.3544 107.6591 110.7441 111.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 20 20 20 26 26 26 21 21 21 1 1 1 18 18 18 23 23 23 1 1 1 18 18 18 21 21 21 4 4 4 5 5 5 18 18 18 9 9 9 10 10 10 22 22 22 14 14 14 19 19 19 28 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 20 20 20 22 22 22 21 21 21 26 26 26 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 1 21 23 4 5 24 2 3 20 14 27 28 2 3 19 2 3 19 2 3 19 6 7 8 6 7 8 6 7 8 9 10 25 9 10 25 9 10 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 61.1995 -59.9988 175.7859 60.2697 -57.9053 179.9978 58.6731 -58.2608 -179.9975 -59.8624 -177.4797 59.7735 179.6694 -61.5665 58.7414 -59.5811 59.183 179.4908 60.9306 179.6946 -59.9975 -59.8519 59.7405 179.4752 -175.2037 -55.6114 64.1234 60.0024 179.5948 -60.6705 -178.449 -62.705 59.6114 -60.5524 55.1916 177.508 61.9446 177.6887 -59.995 -61.8784 178.4941 57.9159 -177.5464 62.8261 -57.7522 59.998 -59.6296 179.7922 -60.0383 60.055 179.5988 57.4964 177.5897 -62.8665 -179.8909 -59.7976 59.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 13530 NPrTT= 73723 LenC2= 10554 LenP2D= 33176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.81D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00425 0.00507 0.00585 0.00619 0.00761 0.01085 0.01289 0.02456 0.05184 0.05488 0.06058 0.07132 0.07257 0.07635 0.07989 0.08405 0.08523 0.08605 0.08670 0.08863 0.09004 0.09030 0.09120 0.09238 0.11541 0.11993 0.13908 0.16698 0.17919 0.18780 0.19142 0.19677 0.20925 0.21083 0.22160 0.22999 0.23731 0.24268 0.24864 0.24972 0.25000 0.25009 0.25018 0.25046 0.25153 0.25613 0.25896 0.26704 0.27803 0.30436 0.31130 0.31312 0.31982 0.32230 0.34292 0.36989 0.37505 0.41922 0.42936 0.46281 0.49789 0.52455 0.52887 0.53245 0.53406 0.53473 0.53976 0.54331 0.54506 0.54726 0.54854 0.54877 0.54919 0.55046 0.55094 0.56598 0.58646 RFO step: Lambda=-1.90928853D-07. 1 2 3 0.00258121 0.00000332 0.00000000 0.00000201 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 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 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 2.69248 2.68201 2.70186 2.67204 2.66198 2.63475 2.63779 2.64772 2.66408 2.66480 2.63779 2.64874 2.64170 2.68871 2.63442 2.65641 2.65626 2.70768 2.67463 2.64021 2.74215 2.97526 2.98553 2.97235 2.97342 2.92630 2.08691 2.19782 2.04969 1.94178 1.87158 1.87000 1.97884 1.80829 1.99156 1.83980 1.95702 1.92907 1.93690 1.90146 1.89870 1.86314 1.95574 1.91105 1.97239 1.89974 1.86115 1.88400 1.89884 1.93546 1.89432 1.91937 1.93071 1.89038 1.89245 1.88578 1.87224 1.88695 2.03205 1.89588 1.88918 1.94499 1.89188 1.93284 1.90781 1.91328 1.90089 1.90012 1.85649 1.95748 1.93465 1.89380 1.89591 1.96852 1.88260 1.90491 1.91609 1.07856 -1.03265 3.08234 1.37952 -0.72633 -2.81288 1.04087 -1.01149 -3.10324 -1.64516 2.58542 0.46768 -2.91412 -0.90041 1.21322 -0.76380 1.24991 -2.91965 1.30112 -2.96835 -0.85473 -0.82626 1.25619 -2.93471 -2.88071 -0.79826 1.29402 1.24258 -2.95815 -0.86588 -2.92115 -0.88314 1.23231 -0.89042 1.14759 -3.02014 1.24260 -3.00258 -0.88712 -0.85070 -2.96325 1.23672 -2.89302 1.27761 -0.80561 1.28252 -0.83003 -2.91325 -1.04183 1.06448 3.12453 1.01897 3.12528 -1.09786 -3.13194 -1.02563 1.03442 -0.00008 0.00002 0.00003 -0.00003 -0.00011 0.00008 0.00002 -0.00002 0.00006 -0.00003 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00011 0.00008 -0.00008 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00003 0.00007 -0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00015 0.00015 0.00009 -0.00004 0.00002 0.00015 -0.00003 0.00006 -0.00008 0.00005 -0.00002 -0.00005 0.00007 -0.00005 0.00005 -0.00003 0.00029 0.00021 -0.00017 -0.00003 0.00008 -0.00023 -0.00003 0.00005 -0.00002 -0.00002 -0.00013 0.00055 0.00003 -0.00003 0.00002 -0.00018 0.00009 0.00008 -0.00006 0.00018 -0.00013 0.00006 -0.00006 0.00000 0.00004 -0.00004 -0.00007 0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00029 -0.00022 0.00021 0.00032 0.00001 -0.00006 -0.00013 -0.00001 0.00002 0.00017 0.00002 0.00004 -0.00011 -0.00001 0.00010 -0.00003 0.00011 -0.00013 0.00004 0.00002 -0.00004 -0.00001 0.00006 0.00000 -0.00001 0.00002 -0.00014 0.00007 -0.00076 -0.00062 -0.00068 0.00113 0.00108 0.00102 0.00270 0.00262 0.00265 -0.00024 -0.00016 -0.00014 0.00060 0.00043 0.00047 0.00050 0.00033 0.00036 0.00054 0.00037 0.00041 0.00098 0.00089 0.00097 0.00090 0.00081 0.00089 0.00102 0.00092 0.00100 -0.00035 -0.00038 -0.00025 -0.00032 -0.00035 -0.00022 -0.00026 -0.00029 -0.00016 -0.00044 -0.00045 -0.00048 -0.00040 -0.00041 -0.00044 -0.00051 -0.00052 -0.00055 0.00037 0.00035 0.00032 0.00045 0.00042 0.00040 0.00041 0.00038 0.00036 -0.00012 0.00001 -0.00001 -0.00012 -0.00017 0.00013 0.00000 -0.00005 0.00009 -0.00004 0.00002 -0.00001 -0.00006 -0.00010 0.00000 0.00005 -0.00005 0.00011 0.00008 -0.00015 -0.00009 -0.00008 0.00007 0.00003 0.00008 0.00011 0.00000 0.00005 0.00007 0.00006 0.00009 0.00019 0.00007 -0.00008 -0.00033 0.00004 0.00000 -0.00009 0.00012 0.00013 -0.00018 -0.00004 0.00004 -0.00010 0.00005 0.00020 -0.00014 0.00002 0.00008 0.00001 0.00012 -0.00004 -0.00017 -0.00005 0.00005 0.00007 0.00008 0.00006 -0.00020 -0.00002 0.00000 0.00007 -0.00004 -0.00003 0.00003 -0.00016 0.00005 -0.00007 0.00015 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00018 -0.00003 0.00039 0.00076 0.00075 0.00057 0.00100 0.00087 0.00076 -0.00043 -0.00048 -0.00064 -0.00066 -0.00059 -0.00048 -0.00047 -0.00040 -0.00029 -0.00076 -0.00069 -0.00058 0.00013 0.00012 0.00014 0.00001 0.00001 0.00003 0.00017 0.00017 0.00019 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00008 0.00009 0.00101 0.00102 0.00107 0.00100 0.00101 0.00106 0.00098 0.00099 0.00104 0.00035 0.00032 0.00029 0.00026 0.00024 0.00021 0.00036 0.00034 0.00030 -0.00019 0.00016 0.00015 -0.00003 -0.00022 0.00015 0.00015 -0.00007 0.00015 -0.00012 0.00007 -0.00003 -0.00010 -0.00003 -0.00005 0.00009 -0.00008 0.00040 0.00029 -0.00033 -0.00011 0.00000 -0.00016 0.00000 0.00013 0.00009 -0.00002 -0.00009 0.00062 0.00009 0.00007 0.00021 -0.00011 0.00001 -0.00024 -0.00002 0.00018 -0.00022 0.00018 0.00007 -0.00018 0.00001 0.00000 -0.00017 0.00009 0.00022 -0.00014 -0.00002 0.00007 -0.00029 -0.00009 0.00017 0.00015 -0.00004 -0.00002 -0.00006 0.00007 0.00009 -0.00004 -0.00001 0.00004 -0.00005 -0.00005 0.00006 0.00000 -0.00005 -0.00008 -0.00003 0.00017 -0.00006 0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00015 0.00011 -0.00057 -0.00065 -0.00029 0.00190 0.00182 0.00159 0.00370 0.00349 0.00341 -0.00067 -0.00064 -0.00078 -0.00006 -0.00016 -0.00002 0.00003 -0.00007 0.00007 -0.00022 -0.00032 -0.00017 0.00111 0.00102 0.00111 0.00092 0.00082 0.00091 0.00119 0.00109 0.00119 -0.00037 -0.00039 -0.00025 -0.00034 -0.00036 -0.00022 -0.00019 -0.00021 -0.00007 0.00057 0.00056 0.00059 0.00060 0.00060 0.00062 0.00047 0.00047 0.00049 0.00072 0.00067 0.00062 0.00071 0.00066 0.00061 0.00077 0.00072 0.00067 2.69229 2.68217 2.70200 2.67201 2.66176 2.63490 2.63794 2.64765 2.66423 2.66468 2.63786 2.64871 2.64159 2.68867 2.63437 2.65650 2.65619 2.70807 2.67492 2.63988 2.74204 2.97526 2.98536 2.97235 2.97355 2.92638 2.08690 2.19773 2.05030 1.94187 1.87165 1.87021 1.97873 1.80830 1.99132 1.83978 1.95720 1.92885 1.93708 1.90153 1.89851 1.86315 1.95574 1.91087 1.97248 1.89996 1.86101 1.88398 1.89891 1.93518 1.89423 1.91954 1.93086 1.89034 1.89243 1.88572 1.87231 1.88703 2.03202 1.89587 1.88922 1.94494 1.89183 1.93290 1.90781 1.91323 1.90081 1.90009 1.85665 1.95742 1.93470 1.89383 1.89591 1.96854 1.88257 1.90477 1.91620 1.07799 -1.03330 3.08205 1.38142 -0.72451 -2.81129 1.04457 -1.00800 -3.09983 -1.64583 2.58478 0.46691 -2.91418 -0.90057 1.21320 -0.76377 1.24984 -2.91958 1.30090 -2.96867 -0.85490 -0.82515 1.25721 -2.93361 -2.87980 -0.79744 1.29493 1.24376 -2.95706 -0.86469 -2.92153 -0.88353 1.23206 -0.89076 1.14724 -3.02036 1.24241 -3.00278 -0.88719 -0.85013 -2.96269 1.23730 -2.89242 1.27820 -0.80499 1.28300 -0.82956 -2.91276 -1.04111 1.06515 3.12514 1.01969 3.12594 -1.09725 -3.13116 -1.02491 1.03508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000028 0.009994 0.002582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344046e-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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 20 20 22 24 26 26 20 21 21 22 22 23 23 23 24 24 25 25 25 26 27 27 27 20 22 21 26 21 23 24 25 27 28 1.4248 1.4193 1.4298 1.414 1.4087 1.3942 1.3959 1.4011 1.4098 1.4102 1.3959 1.4017 1.3979 1.4228 1.3941 1.4057 1.4056 1.4328 1.4154 1.3971 1.4511 1.5744 1.5799 1.5729 1.5735 1.5485 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 20 21 1 1 1 18 18 21 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 8 9 9 9 10 10 22 11 11 11 12 12 13 14 14 14 19 19 27 15 15 15 16 16 17 18 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 22 26 18 21 23 21 23 23 3 19 20 19 20 20 5 18 24 18 24 24 7 8 20 8 20 20 10 22 25 22 25 25 12 13 24 13 24 24 19 27 28 27 28 28 16 17 26 17 26 26 125.9259 117.4385 111.2558 107.2336 107.1433 113.3794 103.6076 114.108 105.4128 112.1288 110.5277 110.9763 108.9457 108.7873 106.7503 112.0556 109.495 113.0095 108.8471 106.6361 107.9452 108.7954 110.8939 108.5368 109.9718 110.6213 108.3111 108.4293 108.0472 107.2716 108.1141 116.4281 108.6259 108.242 111.4396 108.3968 110.7434 109.3095 109.6229 108.9129 108.8689 106.3688 112.1554 110.8472 108.5067 108.6274 112.7881 107.8651 109.1435 109.7837 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 20 20 20 26 26 26 21 21 21 1 1 1 18 18 18 23 23 23 1 1 1 18 18 18 21 21 21 4 4 4 5 5 5 18 18 18 9 9 9 10 10 10 22 22 22 14 14 14 19 19 19 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 20 20 20 22 22 22 21 21 21 26 26 26 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 1 21 23 4 5 24 2 3 20 14 27 28 2 3 19 2 3 19 2 3 19 6 7 8 6 7 8 6 7 8 9 10 25 9 10 25 9 10 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 61.7971 -59.1667 176.605 79.041 -41.6157 -161.1663 59.6376 -57.9543 -177.8026 -94.2609 148.1339 26.7962 -166.9669 -51.5896 69.5121 -43.7626 71.6147 -167.2836 74.5488 -170.074 -48.9722 -47.3414 71.9745 -168.1468 -165.0526 -45.7367 74.142 71.1944 -169.4897 -49.611 -167.3698 -50.6003 70.6061 -51.0173 65.7522 -173.0414 71.1956 -172.0349 -50.8285 -48.7413 -169.7818 70.8586 -165.758 73.2015 -46.1581 73.4832 -47.5572 -166.9169 -59.6923 60.99 179.0222 58.3829 179.0652 -62.9027 -179.4468 -58.7644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 451.0572543999997 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.998455 5.058284 9.066347 9.268168 8.210732 8.423382 10.044830 2.739972 0.000000 6.233155 4.928721 4.957569 6.818352 7.760801 5.640932 7.589925 6.531151 9.822513 9.534508 9.004830 8.678963 10.565958 2.729998 2.183294 0.000000 4.841490 4.900934 4.396249 6.315825 6.642123 4.601982 6.491062 6.057429 8.919070 8.849688 8.649111 8.571724 10.198778 3.514904 2.183992 2.180337 0.000000 2.261481 2.862276 2.872860 2.255878 2.279978 3.566287 2.691966 2.783586 2.798532 3.588415 2.672387 3.490936 4.206686 5.059997 6.294024 7.186332 6.371835 0.000000 2.795916 2.265055 2.250634 3.959529 4.546068 2.666242 4.195456 3.484353 6.409817 6.531634 5.865085 5.990979 7.524954 2.253737 2.760024 3.575089 2.804142 3.710796 0.000000 1.362683 2.360491 2.370942 2.822349 2.834497 2.378684 2.365695 2.373392 4.132125 4.771940 3.926517 4.592918 5.595012 4.135567 4.966250 5.998184 5.043660 1.428458 2.433691 0.000000 2.353785 1.356040 1.354416 2.642763 3.502014 2.932394 3.719858 2.931478 5.135677 5.206117 4.519904 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4.187709 5.569537 5.297841 3.639654 2.727926 5.884061 4.156670 5.431529 0.000000 5.276828 5.455871 5.193951 2.716621 2.846405 7.169063 5.761536 6.300322 2.285857 0.000000 4.915979 4.907776 5.774277 3.970210 4.394387 5.376821 3.405318 4.023420 2.745979 3.636091 0.000000 5.579004 4.280037 5.306164 2.840216 4.321626 6.377779 4.956097 4.686065 3.640945 2.964928 2.272186 0.000000 6.398483 6.220253 6.797970 4.288993 4.850174 7.439882 5.535144 6.098535 2.913865 2.684902 2.263683 2.270593 0.000000 5.215867 3.083155 3.916427 5.852614 6.648406 4.498590 6.063185 4.288500 8.371137 8.463201 7.682803 7.284571 9.243068 0.000000 5.003114 4.963021 4.839829 7.343119 7.261755 3.989293 6.159149 5.165574 9.000404 9.650192 8.768737 8.986163 10.562503 2.866764 0.000000 6.097656 5.280567 4.887853 7.521328 7.716898 5.814830 7.753969 6.523717 9.886881 10.052167 9.820951 9.534053 11.314112 2.818831 2.272338 0.000000 4.348849 4.877864 3.745911 6.555601 6.142224 4.687636 6.502545 5.903727 8.347212 8.774320 8.758838 8.769309 10.221715 3.646747 2.273996 2.272477 0.000000 2.358668 2.818626 3.038773 2.346394 2.355035 3.601353 2.615378 2.910530 2.886741 3.607460 2.836305 3.232549 4.272987 5.511393 6.368712 7.247723 6.013365 0.000000 2.885628 2.336700 2.329464 4.545369 4.691542 2.773303 4.254341 3.202943 6.428543 6.879139 6.224544 6.243205 7.842790 2.348769 2.819802 3.639801 2.816183 3.687369 0.000000 1.424799 2.461764 2.446384 3.202030 2.942004 2.451752 2.439441 2.453226 4.075992 4.903670 4.058176 4.515349 5.691735 4.494632 4.980031 6.012814 4.715839 1.432841 2.418205 0.000000 2.416223 1.419259 1.429760 3.154763 3.510166 3.155096 3.844790 2.953234 5.259514 5.514388 5.142915 4.967442 6.568325 3.193632 4.213127 4.768560 3.827300 2.514413 1.397139 1.574440 0.000000 3.060350 3.370053 3.063875 1.413984 1.408658 4.908389 3.935492 4.249838 2.421460 2.404082 3.221907 2.980417 3.850836 6.245544 7.259984 7.806751 6.519260 1.415353 4.502489 2.536934 3.169392 0.000000 2.419314 3.195201 3.867012 4.475152 4.354088 1.394248 1.395856 1.401113 4.754666 5.939116 4.034205 4.995483 6.080829 4.673042 4.922786 6.414641 5.325777 2.369432 2.907281 1.579874 2.647049 3.758747 0.000000 4.254625 4.661701 4.634823 2.440861 2.426901 5.893737 4.367589 5.032619 1.409771 1.410152 2.455572 2.450040 2.425835 7.644883 8.690305 9.349221 8.048128 2.398316 5.951108 3.775165 4.641265 1.572898 4.632798 0.000000 5.158493 4.860420 5.507955 3.170214 3.864610 6.149507 4.399285 4.795266 2.416127 2.417445 1.395860 1.401653 1.397926 7.866499 9.172155 9.934176 8.875878 2.929914 6.451220 4.340427 5.188491 2.674479 4.775934 1.573466 0.000000 4.206143 2.904737 2.874096 5.286553 5.690890 4.072795 5.672759 4.343966 7.671479 7.831846 7.442334 7.144562 8.931780 1.422803 2.452278 2.408662 2.418103 4.930005 1.451083 3.786323 2.434346 5.552066 4.299391 7.055966 7.547221 0.000000 4.760210 4.386711 3.932956 6.595838 6.610009 4.463992 6.405185 5.354746 8.653932 9.017284 8.625794 8.546788 10.203245 2.418800 1.394074 1.405711 1.405633 6.034766 2.402105 4.729011 3.644406 6.696329 5.096300 8.215121 8.817753 1.548529 0.000000 4.478617 2.910745 2.482867 4.910351 5.438671 4.899959 6.247639 4.981900 7.651413 7.519343 7.618233 7.039735 8.864986 2.064038 3.395234 2.679432 2.694955 5.042693 2.129293 4.087921 2.574183 5.386797 4.918683 6.925322 7.518914 1.104346 2.198796 0.000000 0.3800340 0.0994404 0.0941903 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= 253 253 254 254 254 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 13530 NPrTT= 73723 LenC2= 10368 LenP2D= 32440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.35D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2150.59024514522 -2150.54564446085 0.044600684371 -2151.05799799502 -0.512353534171 -2151.05934953433 -0.001351539308 -2151.06504416729 -0.005694632961 -2151.06526578460 -0.000221617316 -2151.06528076645 -0.000014981851 -2151.06528839185 -0.000007625396 -2151.06528853471 -0.000000142864 -2151.06528913338 -0.000000598665 -2151.06528925252 -0.000000119142 -2151.06528926984 -0.000000017316 -2151.06528927093 -0.000000001094 -2151.06528927093 0.000000000005 -2151.06528927096 -0.000000000035 -2151.06528927 15 2.145763074740e+03 -1.182549502267e+04 4.167653666814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679650. IVT= 243822 IEndB= 243822 NGot= 939524096 MDV= 250017519 LenX= 250017519 LenY= 249943094 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73877970e-02 7.20849174e-01 3.53352014e-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 28 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 1 0.016763811 -0.008393028 0.048562661 -0.021934678 0.006695516 -0.044969031 0.050853225 0.035820272 0.031698960 -0.050398084 0.048400019 -0.015638962 -0.001392584 -0.000262605 0.045221584 0.041275239 -0.008617256 0.010772526 -0.027096926 -0.028729622 0.017033922 -0.007693827 0.006612263 -0.044848073 -0.019209095 -0.043079931 0.012104588 -0.013373912 0.038895212 0.021660846 0.015957262 -0.036527400 -0.023488159 0.017943386 0.041524244 -0.014248255 -0.044074215 0.001594698 -0.000671053 0.006653769 0.017676716 -0.055783253 0.010087902 -0.038567038 -0.024242443 0.024641319 0.037894654 -0.015388705 0.004658763 -0.006524022 0.048671033 -0.009968578 -0.007031597 -0.013743208 -0.004347040 -0.025263096 0.011665106 -0.009981184 0.000812709 -0.008932241 0.038871895 -0.013071259 0.008733333 0.006082429 -0.018470461 -0.015973728 -0.005398720 -0.000641140 -0.003730890 0.004598519 -0.009195330 -0.005373232 0.001211486 -0.001854679 -0.004320088 -0.009496849 0.010294928 0.028558294 -0.014911523 -0.006838688 0.001604114 -0.000321787 0.006845922 0.005064355 0.055783253 0.024312041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2151.16027794802 -2151.16033433793 -0.000056389909 -2151.16033433745 0.000000000479 -2151.16033478532 -0.000000447862 -2151.16033483162 -0.000000046305 -2151.16033483735 -0.000000005728 -2151.16033483750 -0.000000000155 -2151.16033483755 -0.000000000042 -2151.16033484 8 2.142667732446e+03 -1.160067275279e+04 4.057629670478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679650. IVT= 243822 IEndB= 243822 NGot= 939524096 MDV= 250017519 LenX= 250017519 LenY= 249943094 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.359494 -24.359440 -24.358474 -24.358075 -24.357905 -24.357277 -24.357270 -24.357105 -24.356568 -24.356509 -24.356233 -24.355879 -24.355739 -24.351373 -24.351077 -24.350990 -24.335765 -18.913528 -18.904979 -10.216980 -10.215268 -10.211755 -10.207526 -10.205589 -10.170122 -10.169508 -10.130459 -1.253899 -1.251857 -1.242507 -1.237119 -1.229903 -1.212821 -1.193730 -1.174827 -1.172756 -1.170853 -1.170222 -1.169787 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6PX 6PY 6PZ 14 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S 1.13105 0.86119 1.03277 0.92599 1.40314 1.37830 1.11866 0.46971 0.45089 0.33606 1.13105 0.86118 1.03393 0.91644 1.39139 1.31459 1.19611 0.46835 0.43381 0.37459 1.13105 0.86120 1.03185 0.91992 1.41002 1.27604 1.21674 0.48605 0.41678 0.39364 1.13105 0.86117 1.03429 0.91712 1.40515 1.11875 1.37864 0.47459 0.32668 0.46982 1.13105 0.86117 1.03472 0.91764 1.39665 1.41731 1.08858 0.47057 0.48441 0.31392 1.13105 0.86117 1.03638 0.90852 1.16620 1.33354 1.40492 0.34587 0.44246 0.48268 1.13105 0.86118 1.03611 0.90950 1.23368 1.26091 1.40995 0.38612 0.40306 0.48415 1.13105 0.86118 1.03579 0.90838 1.41084 1.38190 1.11160 0.49201 0.47563 0.31749 1.13105 0.86119 1.03383 0.91897 1.40361 1.17582 1.32255 0.47678 0.36045 0.43701 1.13105 0.86119 1.03384 0.91868 1.32847 1.22112 1.35234 0.43499 0.38797 0.45446 1.13106 0.86118 1.03611 0.90903 1.38440 1.15744 1.36203 0.47287 0.35003 0.45747 1.13105 0.86118 1.03594 0.90770 1.37916 1.23220 1.29290 0.47538 0.39440 0.41975 1.13105 0.86118 1.03615 0.90891 1.07522 1.41264 1.41622 0.30312 0.49234 0.48538 1.13104 0.86125 1.03084 0.92376 1.40142 1.41911 1.08226 0.48439 0.47996 0.32498 1.13105 0.86119 1.03559 0.90929 1.38876 1.15018 1.36647 0.47474 0.33932 0.46518 1.13105 0.86120 1.03468 0.90946 1.21903 1.27767 1.40825 0.38325 0.42019 0.49249 1.13105 0.86120 1.03473 0.90884 1.40782 1.40600 1.09082 0.49332 0.49258 0.31269 1.13227 0.85933 0.93921 0.89723 1.02091 1.20166 1.23652 0.20403 0.34506 0.42326 1.13234 0.85927 0.94826 0.89728 0.95634 1.16621 1.32090 0.12600 0.34976 0.47475 1.17463 0.81375 0.77563 0.49456 0.76198 0.89657 0.75554 0.04514 0.05681 0.04224 1.17478 0.81388 0.81309 0.28873 0.82514 0.80320 0.70867 0.04326 0.07709 0.06876 1.17478 0.81387 0.81193 0.31104 0.89419 0.72621 0.71384 0.04361 0.08271 0.06949 1.17481 0.81386 0.81658 0.27857 0.71667 0.80807 0.77573 0.06707 0.08309 0.08516 1.17468 0.81377 0.79144 0.44442 0.86535 0.68294 0.83633 0.07324 0.03628 0.07574 1.17482 0.81394 0.82495 0.25440 0.73411 0.71294 0.85519 0.07003 0.07828 0.08692 1.17459 0.81397 0.78354 0.51855 0.81491 0.92286 0.72213 0.03729 0.14065 0.04223 1.17484 0.81388 0.82466 0.26607 0.82872 0.72655 0.74024 0.07914 0.06960 0.08291 0.50376 0.21768 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 F F F F F F F F F F F F F F F F F O O C C C C C C C C H -0.107767 -0.121443 -0.143291 -0.117269 -0.116018 -0.112809 -0.115697 -0.125861 -0.121261 -0.124116 -0.121635 -0.129652 -0.122228 -0.138999 -0.121771 -0.137276 -0.139048 -0.259471 -0.231107 0.183156 0.383396 0.358313 0.380384 0.205812 0.394407 0.029293 0.393397 0.278560 0.00000 1.85065959e-01 5.80424949e-01 1.56618754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4704 1.4753 0.3981 1.5988 -156.6780 -148.4155 -154.1885 5.1798 2.0413 1.0159 -3.5840 4.6785 -1.0945 5.1798 2.0413 1.0159 -20.5108 4.8964 -7.4893 14.1616 9.8960 1.4847 -4.9113 -5.1815 0.3970 5.3780 -9085.1192 -1376.4816 -1107.2097 -98.9828 4.6024 -78.2270 -113.1886 -12.8430 -113.1729 -1674.4667 -1674.6993 -418.0317 -28.5954 1.5305 -43.8931 0 -2151.1603348 5.952E-9 4.678E-5 -2.6646309,3.4783278,-0.8136969,3.8510745,1.5176404,0.7553228 C01 [X(C8H1F17O2)] 0.185066 0.5804249 0.1566188 @ -0.000015698 0.000044326 -0.000061275 -0.000032158 -0.000004054 -0.000019699 0.000007690 0.000034465 0.000013274 -0.000042106 -0.000025503 0.000008321 -0.000001433 0.000020200 -0.000109453 0.000065696 -0.000035861 0.000035524 -0.000012826 -0.000018319 0.000000248 -0.000001642 -0.000005107 0.000022189 -0.000013141 -0.000050277 0.000031093 0.000012163 -0.000032415 -0.000006033 0.000007423 -0.000027738 -0.000005694 -0.000007966 -0.000018035 0.000001065 0.000037984 0.000003289 0.000000535 -0.000004325 -0.000013113 0.000026568 -0.000002432 0.000015029 0.000004693 0.000016604 0.000026071 -0.000005223 0.000008428 0.000007115 -0.000022736 -0.000083750 -0.000051892 -0.000064047 -0.000084645 0.000072404 -0.000061371 0.000136263 -0.000062677 0.000122254 0.000101943 -0.000068508 0.000007175 0.000016789 0.000077336 0.000158595 -0.000059020 0.000076333 -0.000064534 0.000002654 0.000088633 -0.000019436 -0.000036963 0.000018137 -0.000019429 -0.000015758 -0.000036035 0.000011069 0.000000794 -0.000037157 0.000029713 -0.000000567 0.000003354 -0.000013385 451.0572543999997 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000102982 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8HF17O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 451.0572543999997 0 1 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000102982-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 000102982 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000194 0.000067 0.154680 0.031995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.155954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3249.2149700500 272 652 272 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 451.0572543999997 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655681 0.000000 2.729340 2.266521 0.000000 3.947691 2.909641 2.829324 0.000000 2.796266 4.128667 2.957604 2.265338 0.000000 2.717050 3.961579 4.338837 5.600830 5.237017 0.000000 2.933087 4.336171 4.885746 4.944651 4.540291 2.256456 0.000000 3.644792 2.868576 4.327334 4.635660 5.148838 2.272847 2.270473 0.000000 4.187709 5.569537 5.297841 3.639654 2.727926 5.884061 4.156670 5.431528 0.000000 5.276829 5.455871 5.193951 2.716621 2.846405 7.169063 5.761537 6.300322 2.285856 0.000000 4.915979 4.907775 5.774277 3.970210 4.394388 5.376821 3.405318 4.023420 2.745979 3.636091 0.000000 5.579004 4.280037 5.306164 2.840215 4.321626 6.377779 4.956097 4.686065 3.640945 2.964928 2.272186 0.000000 6.398483 6.220252 6.797971 4.288994 4.850174 7.439882 5.535144 6.098535 2.913865 2.684902 2.263683 2.270594 0.000000 5.215868 3.083155 3.916427 5.852614 6.648406 4.498590 6.063185 4.288501 8.371137 8.463201 7.682804 7.284571 9.243068 0.000000 5.003113 4.963021 4.839829 7.343118 7.261755 3.989293 6.159149 5.165574 9.000404 9.650192 8.768737 8.986163 10.562502 2.866764 0.000000 6.097656 5.280567 4.887853 7.521327 7.716898 5.814830 7.753969 6.523717 9.886881 10.052166 9.820951 9.534052 11.314111 2.818831 2.272338 0.000000 4.348849 4.877863 3.745911 6.555600 6.142224 4.687636 6.502544 5.903727 8.347212 8.774320 8.758838 8.769308 10.221715 3.646747 2.273997 2.272477 0.000000 2.358669 2.818625 3.038773 2.346394 2.355035 3.601352 2.615377 2.910529 2.886741 3.607460 2.836305 3.232549 4.272987 5.511392 6.368712 7.247723 6.013364 0.000000 2.885628 2.336700 2.329464 4.545369 4.691542 2.773303 4.254341 3.202943 6.428544 6.879140 6.224544 6.243205 7.842791 2.348769 2.819801 3.639801 2.816183 3.687369 0.000000 1.424799 2.461764 2.446384 3.202030 2.942005 2.451751 2.439441 2.453226 4.075992 4.903671 4.058177 4.515349 5.691736 4.494632 4.980031 6.012814 4.715838 1.432841 2.418205 0.000000 2.416223 1.419258 1.429760 3.154763 3.510166 3.155096 3.844790 2.953234 5.259514 5.514388 5.142915 4.967441 6.568325 3.193632 4.213127 4.768560 3.827300 2.514413 1.397139 1.574440 0.000000 3.060351 3.370053 3.063875 1.413984 1.408658 4.908390 3.935492 4.249838 2.421460 2.404081 3.221907 2.980417 3.850836 6.245545 7.259984 7.806751 6.519260 1.415354 4.502489 2.536935 3.169392 0.000000 2.419314 3.195200 3.867012 4.475152 4.354089 1.394248 1.395856 1.401112 4.754666 5.939117 4.034205 4.995483 6.080829 4.673042 4.922786 6.414640 5.325776 2.369432 2.907280 1.579874 2.647049 3.758747 0.000000 4.254625 4.661700 4.634823 2.440861 2.426902 5.893737 4.367590 5.032619 1.409771 1.410152 2.455572 2.450040 2.425834 7.644883 8.690305 9.349221 8.048128 2.398317 5.951108 3.775166 4.641265 1.572898 4.632799 0.000000 5.158493 4.860419 5.507955 3.170214 3.864610 6.149507 4.399286 4.795266 2.416127 2.417445 1.395860 1.401653 1.397926 7.866499 9.172155 9.934176 8.875878 2.929915 6.451220 4.340428 5.188491 2.674479 4.775934 1.573466 0.000000 4.206143 2.904738 2.874096 5.286553 5.690890 4.072795 5.672759 4.343967 7.671479 7.831846 7.442335 7.144562 8.931780 1.422803 2.452278 2.408662 2.418102 4.930005 1.451083 3.786323 2.434347 5.552067 4.299391 7.055966 7.547221 0.000000 4.760210 4.386712 3.932956 6.595838 6.610009 4.463993 6.405185 5.354747 8.653932 9.017284 8.625795 8.546789 10.203245 2.418800 1.394074 1.405711 1.405632 6.034766 2.402105 4.729011 3.644407 6.696330 5.096300 8.215122 8.817754 1.548530 0.000000 4.478617 2.910745 2.482867 4.910351 5.438671 4.899959 6.247639 4.981900 7.651412 7.519343 7.618233 7.039734 8.864985 2.064038 3.395235 2.679432 2.694955 5.042693 2.129293 4.087921 2.574183 5.386797 4.918683 6.925321 7.518914 1.104346 2.198797 0.000000 C8HF17O2 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 0 451.0572543999997 AuxInfo=1/0/N:26,27,24,20,25,23,22,21,14,15,16,17,9,10,1,11,12,13,6,7,8,4,5,2,3,19,18/E:(10,11,12)(13,14)(16,17,18)(19,20,21)(22,23)(24,25)/rA:28FFFFFFFFFFFFFFFFFOOCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s20;s4s5s18;s6s7s8s20;s9s10s22;s11s12s13s24;s14s19;s15s16s17s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800340 0.0994404 0.0941903 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= 13530 NPrTT= 73723 LenC2= 10368 LenP2D= 32440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.35D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2150.61116577711 -2150.42163448559 0.189531291513 -2151.13766192636 -0.716027440771 -2151.14767347759 -0.010011551229 -2151.15983969990 -0.012166222308 -2151.16021203390 -0.000372334003 -2151.16024645365 -0.000034419749 -2151.16036886577 -0.000122412117 -2151.16036739106 0.000001474713 -2151.16036989201 -0.000002500956 -2151.16036994541 -0.000000053396 -2151.16036998060 -0.000000035192 -2151.16036998350 -0.000000002896 -2151.16036998368 -0.000000000184 -2151.16036998356 0.000000000116 -2151.16036998 15 2.142667436870e+03 -1.160067253679e+04 4.057629759891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680086. IVT= 244258 IEndB= 244258 NGot= 939524096 MDV= 250017083 LenX= 250017083 LenY= 249942658 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= 37128 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699444788. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.04D-14 1.15D-09 XBig12= 9.50D+01 1.71D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.04D-14 1.15D-09 XBig12= 4.41D+01 6.01D-01. 84 vectors produced by pass 2 Test12= 2.04D-14 1.15D-09 XBig12= 2.80D-01 3.97D-02. 84 vectors produced by pass 3 Test12= 2.04D-14 1.15D-09 XBig12= 8.60D-04 3.22D-03. 84 vectors produced by pass 4 Test12= 2.04D-14 1.15D-09 XBig12= 3.13D-07 4.33D-05. 30 vectors produced by pass 5 Test12= 2.04D-14 1.15D-09 XBig12= 6.59D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.15D-09 XBig12= 1.62D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 453 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.060 3.500 96.014 2.650 -1.164 94.239 169.320 7.617 165.369 4.204 -5.381 177.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.300S 2017-07-30T08:56:43.000+02:00 -24.35949 -24.35944 -24.35845 -24.35809 -24.35789 -24.35729 -24.35726 -24.35712 -24.35656 -24.35651 -24.35622 -24.35587 -24.35574 -24.35138 -24.35108 -24.35100 -24.33576 -18.91354 -18.90497 -10.21698 -10.21527 -10.21176 -10.20753 -10.20559 -10.17013 -10.16952 -10.13046 -1.25390 -1.25185 -1.24251 -1.23712 -1.22990 -1.21282 -1.19372 -1.17483 -1.17276 -1.17085 -1.17022 -1.16978 -1.16800 -1.16584 -1.16388 -1.16255 -1.16186 -1.08847 -1.08118 -0.84383 -0.80446 -0.77596 -0.72307 -0.71172 -0.66962 -0.65134 -0.63620 -0.62160 -0.61470 -0.59928 -0.59508 -0.59132 -0.58653 -0.57810 -0.57465 -0.57130 -0.56521 -0.56368 -0.56114 -0.55612 -0.55417 -0.54475 -0.53830 -0.52194 -0.47498 -0.46618 -0.45596 -0.44886 -0.44399 -0.44123 -0.44094 -0.43817 -0.43776 -0.43453 -0.43390 -0.43165 -0.43073 -0.42588 -0.42256 -0.42153 -0.42047 -0.41745 -0.41704 -0.41491 -0.40864 -0.40688 -0.40599 -0.40428 -0.40162 -0.40096 -0.40029 -0.39896 -0.39576 -0.39288 -0.39214 -0.38862 -0.38691 -0.38030 -0.36969 -0.36692 -0.36391 -0.36153 -0.09816 -0.09071 -0.07572 -0.06433 -0.05272 -0.04244 -0.02329 -0.01382 -0.00639 -0.00254 0.00161 0.00275 0.00717 0.02217 0.03344 0.04154 0.04500 0.05616 0.06947 0.08397 0.08790 0.09575 0.10383 0.11186 0.12449 0.14646 0.16879 0.19473 0.20140 0.21252 0.21519 0.23191 0.23422 0.24422 0.24725 0.25637 0.26261 0.27063 0.27865 0.29257 0.30424 0.31852 0.32751 0.33662 0.35232 0.36727 0.37896 0.39693 0.40918 0.42174 0.43760 0.47284 0.56584 0.57635 0.60277 0.62389 0.62786 0.65550 0.66952 0.67857 0.68546 0.69942 0.71350 0.71451 0.71978 0.72709 0.73770 0.74154 0.74914 0.75235 0.76041 0.76684 0.77186 0.80092 0.81700 0.82429 0.83736 0.84988 0.85626 0.87049 0.88243 0.89603 0.90538 0.90998 0.92253 0.93183 0.93361 0.94193 0.95225 0.95742 0.97120 0.98517 0.99682 1.00549 1.01002 1.01779 1.03144 1.03491 1.04692 1.05464 1.06159 1.06775 1.06951 1.08020 1.10175 1.10423 1.11857 1.12369 1.14132 1.16990 1.17319 1.18463 1.20981 1.22837 1.24610 1.27577 1.29654 1.67358 1.70181 1.77292 1.77590 1.80910 1.82954 1.83425 1.85141 1.86928 1.87707 1.89400 1.91052 1.99423 1.99640 2.05813 2.09635 2.10432 2.12747 2.13514 22.13452 22.18159 22.22233 22.28619 22.30298 22.37146 22.38780 22.40214 41.45810 41.47468 52.85692 52.86521 52.87572 52.87984 52.88108 52.88314 52.90464 52.91054 52.91215 52.91942 52.94526 52.94662 52.96682 52.98405 52.99860 53.00495 53.01294 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 F F F F F F F F F F F F F F F F F O O C C C C C C C C H -0.107805 -0.121305 -0.143140 -0.117174 -0.115911 -0.112804 -0.115704 -0.125836 -0.121272 -0.124050 -0.121653 -0.129684 -0.122229 -0.138978 -0.121745 -0.137272 -0.139040 -0.259408 -0.230991 0.183361 0.382846 0.358057 0.380444 0.205570 0.394574 0.029253 0.393344 0.278553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F F F F F F F F F F F F F O O C C C C C C C C -0.107805 -0.121305 -0.143140 -0.117174 -0.115911 -0.112804 -0.115704 -0.125836 -0.121272 -0.124050 -0.121653 -0.129684 -0.122229 -0.138978 -0.121745 -0.137272 -0.139040 -0.259408 -0.230991 0.183361 0.382846 0.358057 0.380444 0.205570 0.394574 0.307806 0.393344 0.00000 2.01875015e-01 -5.76381338e-01 1.50892947e-01 1.24060031e+02 3.49982325e+00 9.60142344e+01 2.65005973e+00 -1.16428417e+00 9.42393741e+01 -6.9008 -3.3376 0.0005 0.0006 0.0007 3.0699 11.4364 14.5427 16.6156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0830 14.4862 16.5815 29.3252 38.5129 43.4464 50.0262 60.5067 69.3827 83.6206 94.5241 116.8910 152.5466 165.2496 187.5426 189.0947 195.3065 205.6809 221.6562 228.5653 237.6054 248.2391 266.1640 271.7002 281.5601 293.9223 299.1371 314.6861 318.3280 340.9084 358.3627 389.8048 409.9252 437.7209 449.0832 463.5469 469.4403 477.0994 481.8694 503.2191 515.5912 521.8119 550.9335 571.1191 576.1439 610.9136 632.9996 645.3453 655.6937 708.1863 729.8128 815.7316 879.2437 905.7612 940.7074 979.1922 986.9174 990.0856 995.1431 1022.3795 1030.2144 1042.8201 1050.7259 1053.0069 1057.2248 1064.1217 1074.4224 1083.5170 1093.3617 1103.6544 1176.2307 1194.7582 1203.8757 1211.5217 1217.5196 1301.2180 1359.2368 3077.1903 18.3038 17.7761 15.7830 18.1053 18.2688 17.7911 16.4218 17.5918 16.4042 17.8853 17.8855 17.5460 17.1010 16.7296 16.6083 17.4177 15.9445 18.5744 16.6515 17.1656 18.4114 18.0816 18.5329 18.4456 18.5087 18.2617 18.5145 18.4944 17.7048 17.8914 14.3295 17.2643 15.4178 16.5033 16.8136 17.6427 17.4871 16.1597 13.0153 16.4981 16.2272 15.8150 15.4312 17.1967 14.8115 14.3316 15.5821 15.9488 17.2769 16.4302 15.6552 6.2898 12.0245 13.3512 9.1419 12.6168 10.1277 11.9111 12.6866 12.5454 12.8250 12.5817 9.2991 12.8805 10.6805 11.6879 12.8882 13.2259 12.8960 11.6179 12.3629 12.4282 10.9069 9.3709 5.6253 1.1849 1.5161 1.0875 0.0009 0.0022 0.0026 0.0092 0.0160 0.0198 0.0242 0.0379 0.0465 0.0737 0.0942 0.1413 0.2345 0.2692 0.3442 0.3669 0.3583 0.4630 0.4820 0.5284 0.6124 0.6565 0.7736 0.8023 0.8645 0.9295 0.9761 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