Gaussian 09 GINC-KIMIK2026 CBGUSER 000245946 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.1499095999998 0 1 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14849.inp" -scrdir="/scratch/" chk=000245946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245946 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 15 16 18 18 19 19 20 21 21 21 17 17 17 8 13 7 7 10 10 12 11 14 17 11 22 14 23 16 18 24 16 19 21 25 20 26 20 27 28 29 30 31 1.3432 1.3441 1.344 1.358 1.4229 1.2218 1.2149 1.4709 1.4182 1.4114 1.3952 1.4133 1.4978 1.4066 1.1022 1.3851 1.0916 1.3945 1.3946 1.0952 1.4045 1.4073 1.4915 1.0873 1.3994 1.0883 1.3969 1.0893 1.0912 1.0992 1.0999 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 8 5 5 6 4 4 10 11 11 14 7 7 8 9 9 10 8 8 14 4 4 16 9 9 12 16 16 19 13 13 15 1 1 1 2 2 3 13 13 20 15 15 20 18 18 19 15 15 15 29 29 30 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 6 10 10 10 12 12 14 17 17 8 11 11 10 22 22 14 23 23 16 18 18 12 24 24 19 21 21 15 25 25 2 3 9 3 9 9 20 26 26 20 27 27 19 28 28 29 30 31 30 31 31 119.4327 125.2568 116.6849 118.0582 114.914 124.8895 120.1864 119.9779 118.8825 121.1394 121.7419 119.0301 119.228 120.3168 121.4163 118.267 119.7279 119.9288 120.3403 120.368 115.3662 123.9845 120.5607 120.338 119.1013 119.5372 119.9308 120.5295 117.8253 120.9016 121.2554 103.5778 103.6063 116.1003 103.8939 114.0944 114.106 117.2051 120.8044 121.9775 120.8046 119.6504 119.5437 120.64 119.4629 119.8971 112.6431 112.2444 110.9469 106.67 106.9782 107.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 8 8 5 5 6 6 4 4 12 12 4 4 10 10 14 14 17 17 11 11 17 17 11 11 11 14 14 14 7 7 8 8 8 8 23 23 4 4 18 18 4 4 16 16 19 19 21 21 16 16 21 21 16 16 16 19 19 19 13 13 26 26 15 15 27 27 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 8 13 13 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 12 16 18 8 11 8 11 7 11 7 11 14 23 14 23 10 22 10 22 12 24 12 24 1 2 3 1 2 3 9 22 9 22 9 24 9 24 15 25 15 25 20 26 20 26 13 25 13 25 20 27 20 27 29 30 31 29 30 31 19 28 19 28 18 28 18 28 174.8872 -6.2754 -66.2964 119.5569 -177.0777 2.9942 3.0341 -176.894 -0.5387 179.3893 -179.4354 0.4925 -179.0954 0.2688 -0.3153 179.0489 -0.24 179.7891 179.9264 -0.0445 0.4233 -179.4904 -179.747 0.3394 -179.5091 -59.1471 60.0802 0.6594 121.0214 -119.7514 179.7169 -0.3113 -0.213 179.7588 -0.143 179.7717 -179.5046 0.4101 -173.2968 5.1887 0.3226 178.8081 173.5845 -5.1317 -0.3241 -179.0403 -0.4382 -178.9181 -179.8621 1.6581 0.5861 -179.8217 -179.9935 -0.4013 -156.9634 -36.5378 83.138 23.6185 144.0441 -96.2801 0.4495 -179.5709 179.1495 -0.8709 -0.5961 179.4244 179.8113 -0.1683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9020 LenP2D= 29284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00206 0.00286 0.00843 0.01495 0.01556 0.01598 0.01718 0.01998 0.02018 0.02028 0.02066 0.02076 0.02094 0.02102 0.02110 0.02113 0.02135 0.02153 0.02203 0.02245 0.02986 0.03189 0.07186 0.07284 0.09680 0.10882 0.12279 0.14188 0.15404 0.15913 0.15988 0.15999 0.16002 0.16005 0.16008 0.16034 0.16166 0.19078 0.20276 0.22039 0.22408 0.22909 0.23435 0.23604 0.24009 0.24673 0.24967 0.25034 0.25246 0.25888 0.27173 0.29539 0.30944 0.33281 0.33551 0.33580 0.33695 0.33778 0.34495 0.34668 0.34729 0.34875 0.34973 0.35105 0.36515 0.37596 0.37923 0.40702 0.41577 0.41767 0.43093 0.43381 0.44872 0.45308 0.45535 0.46264 0.47396 0.47781 0.49716 0.51418 0.53013 0.54399 0.55456 0.58222 0.75213 0.96214 RFO step: Lambda=-1.65552665D-08. 1 2 3 0.00143540 0.00000149 0.00000000 0.00000044 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.68521 2.69359 2.66324 2.61758 2.71542 2.44777 2.43012 2.80115 2.69734 2.68729 2.65418 2.68083 2.83343 2.66303 2.06560 2.64850 2.06543 2.66365 2.65804 2.06824 2.67976 2.68357 2.86956 2.07109 2.67017 2.06615 2.67074 2.07105 2.06928 2.08514 2.08635 2.09222 2.10572 2.16970 2.03789 2.07529 2.07313 2.14593 2.06410 2.09275 2.10832 2.08191 2.13708 2.03619 2.10989 2.09310 2.12150 2.06857 2.10736 2.07903 2.09678 2.10336 2.03778 2.13671 2.09861 2.09538 2.08918 2.06783 2.10252 2.11283 2.08664 2.09568 2.10066 1.83574 1.86603 1.95998 1.85595 1.96276 1.97388 2.05858 2.09182 2.13263 2.11256 2.08170 2.08887 2.10392 2.08570 2.09353 1.94383 1.94755 1.93816 1.88536 1.87345 1.87209 2.89013 -0.25965 -1.09093 2.15886 -2.66018 0.47448 0.50699 -2.64154 0.01692 -3.11745 -3.11688 0.03194 -3.14047 -0.00603 -0.00702 3.12742 0.01266 -3.13225 3.13213 -0.01277 0.01206 -3.12187 -3.10775 0.04151 2.32423 -1.89232 0.21037 -0.83935 1.22728 -2.95320 3.11343 -0.02495 -0.03498 3.10982 -0.01472 3.11923 3.13409 -0.01513 -3.04601 0.07423 -0.01890 3.10134 3.04552 -0.07756 0.01437 -3.10872 0.01083 -3.10934 -3.12604 0.03697 0.00083 3.13073 3.13767 -0.01562 -2.71781 -0.60932 1.47840 0.42863 2.53712 -1.65834 -0.00220 -3.13548 3.12043 -0.01285 -0.00521 3.12803 -3.13506 -0.00181 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00002 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0.00001 -0.00006 -0.00010 -0.00018 0.00001 0.00005 0.00012 0.00016 -0.00011 -0.00015 -0.00013 -0.00023 -0.00026 -0.00024 -0.00008 -0.00001 -0.00004 0.00003 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00013 0.00014 0.00013 0.00014 0.00014 0.00014 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00012 0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00006 0.00001 -0.00006 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0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00020 0.00018 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00006 -0.00008 0.00002 -0.00008 0.00006 0.00000 0.00008 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00131 0.00150 -0.00232 -0.00240 -0.00011 -0.00001 -0.00009 0.00001 0.00026 0.00015 0.00008 -0.00002 -0.00021 -0.00014 -0.00003 0.00005 -0.00001 -0.00004 0.00007 0.00004 -0.00004 -0.00004 -0.00012 -0.00012 0.00003 -0.00012 0.00000 0.00011 -0.00005 0.00008 -0.00006 -0.00003 0.00004 0.00007 0.00006 0.00006 -0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00010 0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00006 0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00044 0.00045 0.00045 0.00046 0.00047 0.00047 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 2.68519 2.69368 2.66317 2.61758 2.71546 2.44775 2.43009 2.80119 2.69731 2.68731 2.65415 2.68085 2.83340 2.66304 2.06560 2.64849 2.06543 2.66363 2.65802 2.06824 2.67976 2.68358 2.86955 2.07109 2.67018 2.06616 2.67073 2.07105 2.06928 2.08514 2.08635 2.09221 2.10557 2.16971 2.03788 2.07529 2.07315 2.14592 2.06409 2.09276 2.10839 2.08183 2.13709 2.03617 2.10991 2.09309 2.12150 2.06859 2.10736 2.07902 2.09679 2.10316 2.03797 2.13673 2.09860 2.09539 2.08917 2.06782 2.10254 2.11282 2.08664 2.09563 2.10072 1.83566 1.86606 1.95990 1.85600 1.96276 1.97396 2.05857 2.09186 2.13260 2.11257 2.08170 2.08885 2.10391 2.08571 2.09353 1.94382 1.94755 1.93814 1.88537 1.87346 1.87210 2.89144 -0.25815 -1.09325 2.15647 -2.66029 0.47446 0.50690 -2.64153 0.01718 -3.11730 -3.11680 0.03192 -3.14068 -0.00617 -0.00705 3.12746 0.01265 -3.13229 3.13220 -0.01274 0.01202 -3.12191 -3.10787 0.04139 2.32426 -1.89245 0.21038 -0.83923 1.22724 -2.95312 3.11338 -0.02497 -0.03494 3.10990 -0.01466 3.11929 3.13408 -0.01515 -3.04607 0.07424 -0.01887 3.10143 3.04553 -0.07753 0.01432 -3.10874 0.01084 -3.10940 -3.12601 0.03693 0.00081 3.13072 3.13764 -0.01564 -2.71737 -0.60887 1.47886 0.42909 2.53759 -1.65787 -0.00216 -3.13547 3.12044 -0.01288 -0.00521 3.12806 -3.13507 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.004308 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.024764e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 15 16 18 18 19 19 20 21 21 21 17 17 17 8 13 7 7 10 10 12 11 14 17 11 22 14 23 16 18 24 16 19 21 25 20 26 20 27 28 29 30 31 1.4209 1.4254 1.4093 1.3852 1.4369 1.2953 1.286 1.4823 1.4274 1.4221 1.4045 1.4186 1.4994 1.4092 1.0931 1.4015 1.093 1.4095 1.4066 1.0945 1.4181 1.4201 1.5185 1.096 1.413 1.0934 1.4133 1.096 1.095 1.1034 1.1041 1.1072 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 5 6 4 4 10 11 11 14 7 7 8 9 9 10 8 8 14 4 4 16 9 9 12 16 16 19 13 13 15 1 1 1 2 2 3 13 13 20 15 15 20 18 18 19 15 15 15 29 29 30 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 6 10 10 10 12 12 14 17 17 8 11 11 10 22 22 14 23 23 16 18 18 12 24 24 19 21 21 15 25 25 2 3 9 3 9 9 20 26 26 20 27 27 19 28 28 29 30 31 30 31 31 120.6489 124.3147 116.7624 118.9052 118.7817 122.9526 118.2641 119.9055 120.7979 119.2846 122.4454 116.6654 120.888 119.926 121.5532 118.5205 120.7428 119.1194 120.1366 120.5135 116.7564 122.4242 120.2412 120.0563 119.7011 118.4779 120.4653 121.0563 119.5558 120.0737 120.3591 105.1802 106.9157 112.2987 106.3378 112.4581 113.0948 117.948 119.8527 122.1904 121.0408 119.2725 119.6833 120.5457 119.5021 119.9506 111.3732 111.5863 111.0482 108.0234 107.3411 107.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 8 8 5 5 6 6 4 4 12 12 4 4 10 10 14 14 17 17 11 11 17 17 11 11 11 14 14 14 7 7 8 8 8 8 23 23 4 4 18 18 4 4 16 16 19 19 21 21 16 16 21 21 16 16 16 19 19 19 13 13 26 26 15 15 27 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 8 13 13 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 10 12 16 18 8 11 8 11 7 11 7 11 14 23 14 23 10 22 10 22 12 24 12 24 1 2 3 1 2 3 9 22 9 22 9 24 9 24 15 25 15 25 20 26 20 26 13 25 13 25 20 27 20 27 29 30 31 29 30 31 19 28 19 28 18 28 18 165.592 -14.8768 -62.5057 123.6936 -152.417 27.1856 29.0484 -151.349 0.9694 -178.6168 -178.5839 1.8299 -179.9357 -0.3456 -0.4023 179.1878 0.7252 -179.4645 179.4579 -0.7318 0.6911 -178.87 -178.0607 2.3782 133.1686 -108.4222 12.0534 -48.091 70.3182 -169.2062 178.3866 -1.4294 -2.0042 178.1798 -0.8437 178.719 179.5704 -0.867 -174.5237 4.2528 -1.0831 177.6934 174.4954 -4.4441 0.8231 -178.1165 0.6208 -178.1522 -179.1086 2.1184 0.0478 179.3774 179.7755 -0.8948 -155.719 -34.9114 84.7062 24.5586 145.3662 -95.0161 -0.1259 -179.6497 178.7874 -0.7365 -0.2986 179.2231 -179.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1499095999998 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111490 0.000000 2.111814 2.116713 0.000000 6.393721 6.307106 6.306281 0.000000 6.305944 5.131669 5.162575 3.981459 0.000000 7.144082 6.424213 6.411033 2.405128 2.163891 0.000000 6.140945 5.288248 5.294839 2.764221 1.221759 1.214934 0.000000 5.047511 4.996507 5.000052 1.358049 3.595138 2.792327 2.523832 0.000000 2.411995 2.386173 2.386236 4.158078 4.101033 4.734175 3.765787 2.803559 0.000000 4.842046 4.304524 4.310484 2.340586 2.295700 2.306656 1.470878 1.418221 2.430304 0.000000 3.677866 2.976807 2.984013 3.635151 2.706330 3.566583 2.479899 2.436785 1.395226 1.406580 0.000000 4.204599 4.664926 4.661399 2.455395 4.748275 4.200626 3.811146 1.411371 2.430307 2.452799 2.814720 0.000000 7.067635 7.265607 7.295660 1.422948 5.397958 3.696702 4.180429 2.401724 5.072327 3.662404 4.834745 2.868745 0.000000 2.819596 3.494602 3.486521 3.692251 4.941015 4.981784 4.282107 2.418522 1.413260 2.811419 2.431966 1.385098 4.251398 0.000000 8.274749 8.665981 8.996422 3.707900 7.535039 5.869017 6.352929 4.418244 6.682131 5.736282 6.737513 4.345941 2.396941 5.595113 0.000000 7.207317 7.419207 7.775188 2.444501 6.166790 4.616780 5.000049 3.084780 5.430992 4.359014 5.379792 3.189859 1.394462 4.476545 1.404450 0.000000 1.343168 1.344103 1.343990 5.654940 5.020074 6.046772 4.969586 4.301285 1.497814 3.792215 2.491767 3.806327 6.547847 2.535752 8.038584 6.831654 0.000000 7.976866 8.337450 8.085967 2.381132 6.171375 4.316316 4.962810 3.417759 6.032567 4.596248 5.785069 3.836489 1.394555 5.187413 2.830845 2.462378 7.489604 0.000000 9.071105 9.594249 9.661390 4.166750 8.122214 6.286870 6.904648 5.044523 7.445550 6.381986 7.460045 5.034453 2.749165 6.337473 1.407296 2.429347 8.832876 2.429456 0.000000 8.940798 9.450324 9.257297 3.656892 7.531220 5.629798 6.315958 4.645857 7.167985 5.908744 7.054790 4.828073 2.384836 6.166255 2.438326 2.815175 8.592996 1.399385 1.396936 0.000000 8.804892 9.197487 9.780301 4.949674 8.555396 7.022627 7.429300 5.490994 7.450973 6.755566 7.629671 5.250121 3.770559 6.333184 1.491500 2.507470 8.696747 4.322315 2.517448 3.803880 0.000000 4.046366 2.870681 2.883343 4.498814 2.362088 3.867558 2.661104 3.427442 2.182857 2.159143 1.102250 3.916820 5.788905 3.441976 7.744927 6.364978 2.718655 6.707322 8.467783 8.018698 8.627835 0.000000 4.854679 5.573481 5.563481 2.737970 5.718823 4.878887 4.693263 2.172796 3.422144 3.441122 3.906317 1.091642 2.571489 2.153540 3.590842 2.679987 4.687555 3.417108 4.225135 4.156885 4.471578 5.008391 0.000000 2.491483 3.750153 3.733359 4.590627 6.013070 6.056830 5.377307 3.408189 2.181852 3.906637 3.425446 2.143278 4.914121 1.095234 5.911603 4.971459 2.761629 5.779423 6.647464 6.592967 6.498758 4.351761 2.469250 0.000000 6.738524 6.780522 7.406124 2.690190 5.893643 4.612108 4.819671 2.999436 5.021681 4.114159 4.998611 3.054558 2.164278 4.163854 2.177007 1.087306 6.353607 3.439570 3.424493 3.902123 2.737164 5.946298 2.750419 4.667344 0.000000 8.116107 8.445923 7.965512 2.587290 5.900564 4.068616 4.750161 3.575224 6.106476 4.542730 5.735896 4.157560 2.164200 5.419146 3.918820 3.439853 7.540899 1.088336 3.426288 2.180798 5.410320 6.571356 3.928936 6.082611 4.324383 0.000000 9.965484 10.574689 10.650593 5.255328 9.205613 7.344575 7.988609 6.118115 8.450298 7.465882 8.522585 6.026752 3.838405 7.288123 2.164168 3.415325 9.805752 3.411347 1.089251 2.153712 2.724879 9.540879 5.147775 7.505716 4.327005 4.323366 0.000000 9.755217 10.342406 9.994251 4.532566 8.265559 6.327922 7.071278 5.530139 8.013748 6.739454 7.886744 5.720357 3.379576 7.023699 3.424428 3.906371 9.420591 2.156675 2.159129 1.091228 4.675437 8.825599 5.049787 7.421238 4.993308 2.512670 2.477950 0.000000 9.875870 10.295594 10.847161 5.803415 9.473739 7.822831 8.331475 6.467607 8.522188 7.740489 8.671625 6.275803 4.543035 7.390496 2.166796 3.409309 9.780814 4.850190 2.675748 4.057248 1.099153 9.665459 5.460364 7.538572 3.760564 5.921251 2.454906 4.747307 0.000000 8.804577 8.974055 9.769512 5.030328 8.310834 6.877667 7.253815 5.529106 7.409861 6.658533 7.510579 5.403190 4.063150 6.420915 2.162491 2.707698 8.627899 4.851440 3.373799 4.548478 1.099890 8.443116 4.793514 6.656581 2.551350 5.914553 3.683541 5.484525 1.763942 0.000000 8.379481 8.963259 9.552555 5.370507 8.930515 7.564197 7.825866 5.677345 7.300360 6.969449 7.678709 5.160838 4.237850 6.087737 2.147269 2.987671 8.434712 4.824524 3.091789 4.335037 1.100955 8.711687 4.291564 6.070856 3.088604 5.894472 3.232080 5.180746 1.768323 1.769339 0.000000 0.5018008 0.1586202 0.1318663 -18.79668 -14.22798 -10.15868 -10.02170 -9.98725 -9.98467 -9.96161 -9.95870 -9.95850 -9.94850 -9.93949 -9.92840 -9.92773 -9.92592 -9.92128 -9.90742 -1.24822 -1.17793 -1.14178 -1.13783 -1.03985 -1.00614 -0.84533 -0.81333 -0.77442 -0.74832 -0.72945 -0.70936 -0.66763 -0.65888 -0.64417 -0.61489 -0.58466 -0.57358 -0.55980 -0.54019 -0.53999 -0.52355 -0.51598 -0.50944 -0.48436 -0.47827 -0.47323 -0.45452 -0.44771 -0.43381 -0.42044 -0.41586 -0.41109 -0.40744 -0.39995 -0.39812 -0.39430 -0.38308 -0.37302 -0.36940 -0.36202 -0.36047 -0.35260 -0.34795 -0.34452 -0.33403 -0.32404 -0.32334 -0.28229 -0.27558 -0.26345 -0.25695 -0.24435 -0.24055 -0.22821 -0.12760 -0.08438 -0.06534 -0.05437 -0.05381 0.03304 0.05133 0.05723 0.06694 0.07396 0.08534 0.09055 0.11142 0.11190 0.11857 0.12839 0.12880 0.13280 0.13690 0.14430 0.14778 0.16028 0.16156 0.16457 0.17042 0.18058 0.19089 0.20436 0.22062 0.22499 0.22769 0.23325 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13094 0.86128 1.02810 0.89289 1.40669 1.12859 1.41432 0.48690 0.29417 0.49695 1.13095 0.86129 1.02781 0.89882 1.32204 1.38929 1.23588 0.42458 0.48010 0.36672 1.13095 0.86129 1.02785 0.89879 1.32130 1.38543 1.24043 0.42407 0.47695 0.36996 1.13227 0.85930 0.94561 0.90678 0.97829 1.19655 1.28504 0.14191 0.34859 0.45150 1.13259 0.85894 0.98114 0.90659 1.08181 1.21396 1.05623 0.25782 0.33888 0.35868 1.13262 0.85887 0.98656 0.90546 0.96988 1.34568 1.03008 0.17707 0.38851 0.34615 1.15947 0.83053 0.89967 0.55325 0.97502 1.02184 0.99524 0.04783 0.19504 0.29340 1.17441 0.81388 0.78183 0.28174 0.80058 0.95386 0.79945 -0.06833 0.04183 0.17912 1.17421 0.81407 0.75017 0.40250 0.87908 0.92752 0.85171 -0.11303 -0.22246 0.23778 1.17426 0.81384 0.75526 0.39352 0.94123 0.79462 0.87625 -0.16116 -0.01699 0.23095 1.17435 0.81391 0.75290 0.60121 0.94268 0.94749 0.73230 0.18373 0.10679 0.19475 1.17427 0.81407 0.75032 0.50873 0.95101 0.90837 0.79878 0.09034 0.04686 0.24981 1.17442 0.81391 0.77614 0.30805 0.78929 0.80967 0.95109 -0.00543 0.09741 -0.09087 1.17439 0.81397 0.75431 0.58823 0.92172 0.96165 0.73137 0.06125 0.17046 0.21631 1.17440 0.81400 0.76175 0.35878 0.88435 0.80945 0.89326 -0.16635 0.08327 -0.10847 1.17429 0.81399 0.74754 0.54272 0.90918 0.84427 0.90235 0.17708 0.20258 0.22149 1.17462 0.81377 0.82366 0.24364 0.92419 0.73668 0.72515 0.11622 0.11126 0.08263 1.17433 0.81408 0.75133 0.55037 0.88819 0.84613 0.90784 0.08197 0.20755 0.18415 1.17436 0.81405 0.75166 0.55338 0.90682 0.83243 0.89106 0.19610 0.21363 0.09721 1.17440 0.81411 0.75838 0.50564 0.89548 0.81102 0.91055 0.08337 0.12636 0.09634 1.17415 0.81431 0.72418 0.72726 0.93704 0.91815 0.89765 0.24585 0.20359 0.17624 0.49946 0.18904 0.50979 0.20550 0.51034 0.22080 0.51539 0.20591 0.51216 0.21610 0.51806 0.23751 0.51698 0.24514 0.51153 0.25570 0.51094 0.25477 0.50887 0.25181 5.2921 -5.2122 0.4725 7.4429 -123.5109 -133.2494 -113.4305 -8.6018 -0.3933 -3.1428 -0.1140 -9.8524 9.9664 -8.6018 -0.3933 -3.1428 164.6667 -91.7426 7.9883 18.5105 -22.4197 -0.3350 25.4942 -0.9157 7.9806 -11.7810 -6996.5524 -2218.4866 -630.4947 -20.7119 -326.5254 308.0228 152.8714 -268.4371 136.0729 -1515.7494 -1222.1009 -415.8655 -2.4127 -63.5726 72.5318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1499095999998 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260872 0.000000 2.273906 2.268939 0.000000 6.414966 6.386015 6.419795 0.000000 6.256442 5.809963 4.833706 4.100069 0.000000 6.962102 6.966198 6.180294 2.689408 2.282450 0.000000 5.996788 5.807141 5.025163 2.889850 1.295306 1.285964 0.000000 5.058665 5.040342 5.079467 1.385161 3.643449 2.929569 2.550461 0.000000 2.425711 2.431612 2.427370 4.227412 4.149899 4.774555 3.763172 2.842998 0.000000 4.759000 4.637170 4.190680 2.420730 2.367320 2.386148 1.482306 1.427370 2.435869 0.000000 3.599869 3.439417 2.785205 3.716387 2.758903 3.581751 2.461304 2.467488 1.404532 1.409215 0.000000 4.274228 4.385673 4.868327 2.466536 4.785191 4.320095 3.827938 1.422052 2.445306 2.445809 2.824805 0.000000 7.162898 7.104857 7.481351 1.436940 5.474134 4.028074 4.304309 2.452096 5.136811 3.735862 4.906878 2.908566 0.000000 2.924492 3.108692 3.728822 3.737042 4.988093 5.068082 4.295623 2.454410 1.418633 2.814908 2.443778 1.401525 4.303857 0.000000 8.524940 8.132263 9.069512 3.761927 7.443077 6.280982 6.430084 4.476832 6.688365 5.765946 6.739914 4.416592 2.443289 5.632200 0.000000 7.436847 7.026641 7.790003 2.471516 6.045528 4.987189 5.038989 3.119451 5.434426 4.362046 5.367155 3.252218 1.409543 4.514318 1.418069 0.000000 1.420949 1.425384 1.409325 5.726449 5.096004 6.081403 4.984720 4.341969 1.499388 3.816209 2.525353 3.809076 6.599550 2.518253 7.998551 6.802854 0.000000 8.022179 8.249963 8.501068 2.421384 6.445817 4.647001 5.201355 3.516527 6.173406 4.763137 5.958827 3.893850 1.406576 5.277768 2.863684 2.468071 7.625809 0.000000 9.254857 9.147929 9.928168 4.223602 8.187127 6.693250 7.061895 5.128402 7.510162 6.475805 7.538905 5.106847 2.790599 6.398722 1.420084 2.438847 8.862270 2.454337 0.000000 9.033229 9.202275 9.678937 3.710486 7.759332 5.999939 6.544707 4.747427 7.291904 6.062123 7.209033 4.895892 2.416183 6.251012 2.466547 2.825235 8.701158 1.412991 1.413296 0.000000 9.145960 8.467122 9.702630 5.020068 8.331331 7.456030 7.455602 5.545155 7.405978 6.744264 7.570288 5.331499 3.839134 6.353755 1.518505 2.549576 8.581906 4.382173 2.558787 3.860929 0.000000 3.925775 3.659750 2.452723 4.575945 2.414295 3.829976 2.621929 3.445409 2.185011 2.156771 1.093069 3.917532 5.851710 3.445803 7.716256 6.321973 2.767321 6.891567 8.532998 8.178953 8.517956 0.000000 4.961063 5.136258 5.844206 2.715327 5.752455 5.020002 4.717853 2.174753 3.437045 3.436405 3.917782 1.092978 2.587498 2.167263 3.708244 2.792600 4.684037 3.401492 4.296035 4.173106 4.638900 5.010473 0.000000 2.702506 3.066120 4.092338 4.625764 6.056027 6.140549 5.389562 3.442920 2.183038 3.909172 3.434989 2.163830 4.959527 1.094465 5.958919 5.026544 2.724564 5.840889 6.700084 6.652052 6.544376 4.354123 2.492595 0.000000 7.037331 6.330648 7.221789 2.705083 5.600588 4.955398 4.761239 2.997570 4.966343 4.038464 4.900677 3.116219 2.176290 4.182670 2.187028 1.095975 6.261565 3.452467 3.439476 3.920731 2.766153 5.802094 2.906731 4.727832 0.000000 8.082886 8.535213 8.511164 2.620611 6.335879 4.334401 5.057232 3.685625 6.299231 4.765540 5.979076 4.209646 2.169086 5.529166 3.956558 3.449031 7.746071 1.093361 3.457452 2.199554 5.475025 6.844621 3.876621 6.150793 4.339172 0.000000 10.172319 10.053579 10.937226 5.318944 9.265274 7.762595 8.150811 6.208306 8.514742 7.562999 8.601873 6.106816 3.886531 7.352517 2.177097 3.432044 9.828992 3.443209 1.095954 2.175448 2.761007 9.604736 5.231494 7.562130 4.347767 4.362534 0.000000 9.811667 10.139103 10.532028 4.589179 8.585699 6.681093 7.343903 5.644076 8.169893 6.926725 8.083235 5.791155 3.411767 7.122348 3.455057 3.920181 9.568773 2.172440 2.177550 1.095013 4.735140 9.040307 5.051080 7.485444 5.015586 2.534888 2.502709 0.000000 10.215372 9.565667 10.797692 5.865525 9.259375 8.260967 8.367122 6.521722 8.487334 7.737069 8.622545 6.356382 4.599277 7.417243 2.178217 3.436133 9.676659 4.894960 2.702126 4.099057 1.103408 9.566105 5.615934 7.589033 3.780402 5.971452 2.479614 4.793014 0.000000 9.155947 8.230648 9.488865 5.079608 7.944703 7.296624 7.203891 5.541780 7.301485 6.581525 7.373555 5.456816 4.113674 6.403079 2.181369 2.734763 8.444305 4.898914 3.413246 4.600287 1.104051 8.241669 4.952737 6.677136 2.558296 5.965512 3.725130 5.541579 1.786136 0.000000 8.761974 8.098365 9.517854 5.446616 8.719817 7.978201 7.853481 5.741274 7.253635 6.961556 7.620882 5.252291 4.312405 6.110419 2.176988 3.045078 8.308404 4.886843 3.127817 4.388250 1.107154 8.602756 4.478901 6.120353 3.144654 5.962321 3.260434 5.234936 1.780883 1.780505 0.000000 0.4654869 0.1571175 0.1306061 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8989 LenP2D= 29053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1117.57455735041 -1117.73641229490 -0.161854944492 -1117.97169993927 -0.235287644371 -1118.00298419106 -0.031284251793 -1118.02212549274 -0.019141301680 -1118.02511630379 -0.002990811045 -1118.02582576954 -0.000709465753 -1118.02602924052 -0.000203470983 -1118.02604084206 -0.000011601534 -1118.02605595105 -0.000015108995 -1118.02605586275 0.000000088298 -1118.02605631837 -0.000000455611 -1118.02605634832 -0.000000029959 -1118.02605644659 -0.000000098262 -1118.02605645682 -0.000000010235 -1118.02605645712 -0.000000000295 -1118.02605645714 -0.000000000025 -1118.02605645716 -0.000000000014 -1118.02605646 18 1.114658637189e+03 -5.891152410494e+03 2.024644717526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08207816e+00 -2.05063188e+00 1.85884594e-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 29 30 31 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011701717 -0.071010092 -0.001148835 -0.024936076 0.031086697 0.062986181 -0.025165892 0.032926661 -0.061970794 0.018297357 -0.007865658 -0.000182840 -0.080549333 0.057672686 0.005926557 0.090172342 0.040414738 -0.004356265 -0.014221512 -0.068903754 -0.001158096 -0.007248920 0.008168771 0.000557701 0.002084213 -0.009207750 -0.000048570 -0.013150348 -0.020868134 -0.000257655 -0.005453397 0.015846460 0.000347243 0.010081999 -0.000657088 -0.000536536 -0.006701446 0.007900750 -0.004371867 -0.012120430 -0.009068498 -0.000210425 0.002225451 -0.002592198 0.003010075 0.002508958 0.000832952 -0.000887370 0.032409491 0.007516287 0.000059970 0.002222128 0.001348091 -0.003184247 0.004787897 -0.003041003 0.001589780 0.006689355 0.000344908 -0.011607606 0.003328979 -0.007039383 0.012453854 0.004153516 -0.002860197 -0.000046541 0.000475353 0.000245895 -0.000090126 -0.001830832 0.000860683 -0.000125892 -0.002932343 0.000654085 0.004242343 -0.001669444 0.002412833 -0.001502776 0.003688294 -0.002052651 0.001308381 0.001960006 0.000008995 -0.002038943 0.003132094 -0.000448186 -0.001451171 -0.002243970 0.001499420 0.002088163 -0.001695209 -0.004126320 0.000606308 0.090172342 0.021887447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.06315230805 -1118.06325672341 -0.000104415367 -1118.06330209004 -0.000045366631 -1118.06329939647 0.000002693572 -1118.06330306414 -0.000003667664 -1118.06330269299 0.000000371143 -1118.06330309798 -0.000000404986 -1118.06330315042 -0.000000052438 -1118.06330315070 -0.000000000281 -1118.06330315073 -0.000000000035 -1118.06330315074 -0.000000000001 -1118.06330315 11 1.113058388239e+03 -5.831685064411e+03 1.995988632812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.318381 -24.312760 -24.309311 -18.842492 -18.808361 -18.805786 -14.220402 -10.165423 -10.029968 -9.997587 -9.994263 -9.969881 -9.964557 -9.964516 -9.955563 -9.945652 -9.933793 -9.933552 -9.931884 -9.927354 -9.912793 -1.198523 -1.125440 -1.117564 -1.116528 -1.028313 -0.961121 -0.845116 -0.808200 -0.773629 -0.748586 -0.726329 -0.706676 -0.670077 -0.660134 -0.644372 -0.612350 -0.582926 -0.569183 -0.559609 -0.531606 -0.524952 -0.522692 -0.514414 -0.486553 -0.479471 -0.472379 -0.467846 -0.451010 -0.444790 -0.437624 -0.422251 -0.413557 -0.401609 -0.398505 -0.396308 -0.395801 -0.392424 -0.383593 -0.373873 -0.370389 -0.364762 -0.362997 -0.355127 -0.352842 -0.346176 -0.335670 -0.324755 -0.322680 -0.285270 -0.273368 -0.263497 -0.258082 -0.245536 -0.243359 -0.232946 -0.144076 -0.093761 -0.078400 -0.063305 -0.059095 0.012010 0.023311 0.026407 0.034952 0.056442 0.066198 0.081710 0.082986 0.088395 0.092638 0.115304 0.116019 0.126210 0.131498 0.132770 0.139094 0.142485 0.148920 0.153902 0.160110 0.165872 0.187746 0.191198 0.198418 0.212350 0.215107 0.224427 0.230212 0.237652 0.239894 0.254198 0.263585 0.268053 0.279521 0.280423 0.286370 0.291606 0.297987 0.307815 0.318124 0.323212 0.328336 0.336439 0.344151 0.346069 0.348029 0.354689 0.357903 0.367884 0.371413 0.378502 0.386881 0.392013 0.393441 0.401008 0.406113 0.409208 0.420912 0.434413 0.446737 0.456029 0.476924 0.493445 0.498267 0.511303 0.517187 0.530656 0.546509 0.561434 0.578002 0.581120 0.597575 0.604344 0.608263 0.620516 0.631286 0.646103 0.662151 0.694904 0.701624 0.711233 0.714257 0.741169 0.753624 0.757796 0.760105 0.766602 0.787523 0.817960 0.863470 0.867667 0.873734 0.883764 0.904550 0.912913 0.922286 0.943864 0.948102 0.953394 0.958606 0.996070 1.002936 1.005387 1.028927 1.044985 1.061415 1.068135 1.075879 1.085134 1.086239 1.128359 1.145049 1.173874 1.187573 1.206411 1.224428 1.270195 1.279136 1.312680 1.362773 1.418123 1.443157 1.559960 1.702917 1.771867 1.795271 1.848998 2.174705 22.183803 22.282749 22.381458 22.499023 22.506520 22.532573 22.547152 22.604383 22.618172 22.631389 22.651272 22.676123 22.733666 22.752330 31.327169 41.444900 41.530781 41.548290 52.891539 52.924924 53.051069 37.166542 37.166895 37.167091 29.114746 29.116566 29.116868 22.047084 15.964982 15.956277 15.953249 15.956382 15.952954 15.953509 15.953975 15.953747 15.956659 15.953409 15.956008 15.954583 15.955101 15.955981 3.297271 3.865489 2.493285 3.882740 2.556425 2.821384 1.620950 1.544866 1.867164 1.771927 1.609876 1.739920 2.098151 2.008944 1.634599 1.939891 1.731655 1.898131 1.620143 2.399176 2.662081 2.055724 1.794206 1.752542 2.132141 1.244873 1.800149 1.428252 2.141183 1.343314 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6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13104 0.86124 1.03065 0.91470 1.40192 1.25315 1.25194 0.49318 0.41261 0.41469 1.13104 0.86124 1.03135 0.91413 1.40490 1.33740 1.16210 0.49515 0.46168 0.36485 1.13102 0.86123 1.03125 0.91084 1.25875 1.24781 1.40445 0.40549 0.40867 0.49851 1.13228 0.85936 0.94304 0.91104 0.96514 1.19416 1.28716 0.15570 0.35853 0.45141 1.13277 0.85881 0.99211 0.93157 1.03139 1.22922 1.02139 0.29353 0.37621 0.33328 1.13279 0.85877 0.99610 0.92886 0.96048 1.30548 1.01091 0.24512 0.40249 0.32476 1.15966 0.83050 0.89260 0.65072 0.95497 0.99387 0.96168 0.13047 0.17934 0.23644 1.17445 0.81391 0.77863 0.30899 0.78884 0.94280 0.79847 -0.05677 0.03971 0.17974 1.17424 0.81408 0.75225 0.40070 0.87202 0.92557 0.84896 -0.11759 -0.23834 0.23779 1.17431 0.81388 0.75661 0.39649 0.93893 0.77793 0.87568 -0.16038 -0.06395 0.22204 1.17436 0.81393 0.75330 0.61690 0.93853 0.94583 0.73400 0.15102 0.15426 0.20102 1.17431 0.81408 0.75133 0.52495 0.94497 0.90435 0.78968 0.08474 0.05997 0.25088 1.17446 0.81396 0.77401 0.32686 0.78721 0.80032 0.94315 -0.00756 0.11250 -0.07899 1.17441 0.81398 0.75656 0.57171 0.91311 0.95773 0.73285 0.03733 0.15730 0.20998 1.17445 0.81403 0.76042 0.38634 0.87726 0.79948 0.88672 -0.15747 0.08895 -0.10362 1.17433 0.81401 0.74758 0.55592 0.90461 0.83480 0.89512 0.18193 0.20498 0.19965 1.17488 0.81372 0.81425 0.35661 0.88014 0.71211 0.69317 0.10827 0.10548 0.07961 1.17436 0.81410 0.75161 0.56153 0.88004 0.83488 0.91074 0.07220 0.20406 0.18680 1.17439 0.81407 0.75179 0.56552 0.90141 0.82187 0.88789 0.18413 0.22104 0.08965 1.17442 0.81414 0.75809 0.51570 0.89251 0.80229 0.90657 0.09828 0.14101 0.07691 1.17419 0.81433 0.72349 0.73392 0.93607 0.91636 0.88185 0.24500 0.20978 0.16658 0.50170 0.18406 0.50906 0.20566 0.51049 0.22161 0.51202 0.21904 0.50988 0.22038 0.51502 0.24514 0.51457 0.24911 0.50960 0.25969 0.50906 0.25748 0.50633 0.25444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.165115 -0.163836 -0.158024 -0.257815 -0.200276 -0.165764 0.009764 0.231225 0.330322 0.268472 -0.483164 -0.299271 0.354083 -0.324958 0.473435 -0.512921 0.261755 -0.390314 -0.411767 -0.179936 -0.801567 0.314239 0.285277 0.267910 0.268936 0.269744 0.239840 0.236319 0.230713 0.233457 0.239235 0.00000 2.09249962e+00 -2.07609156e+00 1.73230974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3186 -5.2769 0.4403 7.5051 -121.1710 -135.2971 -114.9464 -9.9122 2.3090 -2.2090 2.6338 -11.4923 8.8585 -9.9122 2.3090 -2.2090 161.8719 -94.5561 17.4454 19.8425 -16.9575 -2.2363 26.8866 -4.3328 11.5712 -6.0956 -6954.8957 -2294.4000 -734.7171 -50.8192 -308.6695 310.2040 179.4146 -258.4839 162.0154 -1531.5264 -1228.7327 -465.7134 -4.1094 -38.6390 55.3284 0 -1118.0633032 5.02E-9 1.588E-5 1.9582009,-8.5442459,6.586045,-7.3694843,1.7166733,-1.6423429 C01 [X(C14H10F3N1O3)] 2.0924996 -2.0760916 0.173231 @ 0.000012405 0.000015781 0.000018602 -0.000009970 -0.000032523 0.000047663 0.000024346 -0.000020778 -0.000003924 0.000015857 0.000000443 0.000006957 0.000021503 -0.000005393 -0.000011118 -0.000015829 -0.000007132 0.000012118 0.000004456 0.000039580 -0.000009922 -0.000019280 0.000022301 0.000001862 -0.000005461 0.000014812 0.000003698 0.000022065 -0.000026307 0.000001333 -0.000011616 -0.000009949 -0.000011227 -0.000011749 -0.000013227 -0.000001375 0.000002525 -0.000002465 -0.000009430 0.000009535 -0.000006495 -0.000003956 -0.000001532 -0.000002473 -0.000000149 0.000001936 0.000002399 0.000003382 -0.000020158 0.000074196 -0.000073403 -0.000000960 -0.000010122 0.000005715 -0.000004917 -0.000008142 0.000002895 0.000000642 -0.000003475 0.000003124 -0.000005453 -0.000003981 0.000005072 0.000002976 0.000005408 -0.000000725 0.000000931 0.000001109 0.000001833 -0.000002237 0.000003630 0.000002152 -0.000002095 -0.000001620 -0.000001085 0.000003454 -0.000004747 0.000000331 -0.000002022 -0.000005546 0.000001848 0.000000309 -0.000007911 0.000002856 -0.000003790 -0.000002026 0.000003939 -0.000004038 -0.000003249 -0.000000015 -0.000001834 -0.000002100 0.000000947 287.1499095999998 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245946 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1499095999998 0 1 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16973.inp" -scrdir="/scratch/" chk=000245946-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 000245946 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000167 0.000044 0.127752 0.030870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.5747031583 230 544 230 76 76 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1499095999998 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260873 0.000000 2.273906 2.268939 0.000000 6.414966 6.386015 6.419794 0.000000 6.256442 5.809963 4.833706 4.100068 0.000000 6.962102 6.966198 6.180293 2.689407 2.282450 0.000000 5.996788 5.807141 5.025162 2.889849 1.295307 1.285964 0.000000 5.058665 5.040342 5.079467 1.385161 3.643450 2.929569 2.550461 0.000000 2.425712 2.431614 2.427370 4.227411 4.149898 4.774554 3.763171 2.842998 0.000000 4.759001 4.637170 4.190679 2.420730 2.367320 2.386147 1.482306 1.427370 2.435868 0.000000 3.599870 3.439418 2.785205 3.716386 2.758902 3.581750 2.461304 2.467488 1.404532 1.409215 0.000000 4.274228 4.385674 4.868327 2.466535 4.785191 4.320095 3.827938 1.422052 2.445306 2.445810 2.824805 0.000000 7.162899 7.104857 7.481351 1.436940 5.474135 4.028074 4.304310 2.452097 5.136811 3.735863 4.906878 2.908566 0.000000 2.924493 3.108692 3.728822 3.737042 4.988093 5.068081 4.295623 2.454410 1.418633 2.814908 2.443778 1.401525 4.303857 0.000000 8.524941 8.132264 9.069512 3.761927 7.443078 6.280983 6.430084 4.476832 6.688365 5.765947 6.739914 4.416592 2.443289 5.632200 0.000000 7.436848 7.026642 7.790003 2.471517 6.045529 4.987189 5.038990 3.119451 5.434426 4.362047 5.367155 3.252218 1.409543 4.514319 1.418069 0.000000 1.420950 1.425384 1.409324 5.726449 5.096004 6.081403 4.984720 4.341969 1.499389 3.816209 2.525354 3.809077 6.599550 2.518254 7.998552 6.802855 0.000000 8.022179 8.249963 8.501067 2.421384 6.445817 4.647001 5.201356 3.516527 6.173405 4.763137 5.958827 3.893850 1.406575 5.277768 2.863684 2.468071 7.625809 0.000000 9.254858 9.147929 9.928168 4.223602 8.187128 6.693250 7.061895 5.128402 7.510162 6.475806 7.538905 5.106847 2.790599 6.398722 1.420084 2.438847 8.862270 2.454337 0.000000 9.033229 9.202275 9.678936 3.710486 7.759332 5.999940 6.544707 4.747427 7.291904 6.062123 7.209033 4.895891 2.416183 6.251011 2.466547 2.825235 8.701158 1.412991 1.413296 0.000000 9.145961 8.467122 9.702630 5.020069 8.331331 7.456030 7.455602 5.545156 7.405979 6.744264 7.570288 5.331499 3.839134 6.353756 1.518505 2.549576 8.581907 4.382173 2.558787 3.860929 0.000000 3.925775 3.659750 2.452723 4.575944 2.414295 3.829976 2.621929 3.445409 2.185011 2.156770 1.093069 3.917532 5.851710 3.445803 7.716256 6.321973 2.767321 6.891567 8.532998 8.178953 8.517956 0.000000 4.961063 5.136258 5.844205 2.715327 5.752455 5.020002 4.717853 2.174752 3.437045 3.436405 3.917782 1.092978 2.587498 2.167263 3.708245 2.792600 4.684037 3.401492 4.296036 4.173106 4.638901 5.010473 0.000000 2.702507 3.066121 4.092337 4.625764 6.056027 6.140548 5.389562 3.442920 2.183038 3.909172 3.434990 2.163831 4.959528 1.094465 5.958919 5.026544 2.724565 5.840889 6.700084 6.652052 6.544376 4.354123 2.492595 0.000000 7.037332 6.330649 7.221789 2.705083 5.600589 4.955398 4.761240 2.997570 4.966343 4.038465 4.900677 3.116219 2.176291 4.182670 2.187028 1.095975 6.261566 3.452467 3.439476 3.920731 2.766153 5.802094 2.906731 4.727833 0.000000 8.082886 8.535214 8.511163 2.620610 6.335879 4.334400 5.057232 3.685625 6.299230 4.765540 5.979075 4.209645 2.169086 5.529166 3.956558 3.449030 7.746071 1.093361 3.457452 2.199554 5.475026 6.844621 3.876621 6.150793 4.339172 0.000000 10.172320 10.053580 10.937227 5.318946 9.265275 7.762596 8.150812 6.208307 8.514742 7.563000 8.601874 6.106816 3.886531 7.352518 2.177097 3.432044 9.828993 3.443209 1.095955 2.175449 2.761007 9.604736 5.231495 7.562130 4.347767 4.362535 0.000000 9.811667 10.139103 10.532028 4.589180 8.585699 6.681093 7.343904 5.644076 8.169892 6.926726 8.083235 5.791155 3.411767 7.122348 3.455057 3.920181 9.568773 2.172440 2.177550 1.095014 4.735140 9.040307 5.051081 7.485444 5.015586 2.534889 2.502710 0.000000 10.215372 9.565668 10.797692 5.865526 9.259376 8.260967 8.367123 6.521723 8.487334 7.737070 8.622545 6.356383 4.599278 7.417243 2.178217 3.436133 9.676660 4.894960 2.702126 4.099058 1.103408 9.566105 5.615935 7.589033 3.780402 5.971452 2.479613 4.793015 0.000000 9.155947 8.230648 9.488864 5.079608 7.944703 7.296624 7.203891 5.541780 7.301485 6.581526 7.373554 5.456815 4.113674 6.403079 2.181369 2.734762 8.444305 4.898914 3.413245 4.600287 1.104051 8.241669 4.952736 6.677136 2.558296 5.965512 3.725130 5.541579 1.786137 0.000000 8.761974 8.098365 9.517853 5.446615 8.719817 7.978200 7.853481 5.741273 7.253635 6.961556 7.620881 5.252290 4.312405 6.110418 2.176988 3.045077 8.308404 4.886842 3.127816 4.388250 1.107154 8.602756 4.478901 6.120353 3.144653 5.962321 3.260433 5.234936 1.780883 1.780504 0.000000 C14H10F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1499095999998 AuxInfo=1/0/N:21,20,19,18,14,12,16,11,15,9,13,10,8,17,1,2,3,7,5,6,4/E:(15,16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:31FFFOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s5s6;s4;;s7s8;s9s10;s8;s4;s9s12;;s13s15;s1s2s3s9;s13;s15;s18s19;s15;s11;s12;s14;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4654869 0.1571175 0.1306061 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= 10731 NPrTT= 56416 LenC2= 8989 LenP2D= 29053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1117.58374466029 -1117.74722683625 -0.163482175954 -1117.99749868462 -0.250271848369 -1117.55289018797 0.444608496653 -1117.98865074080 -0.435760552837 -1117.74260748187 0.246043258935 -1118.04383049767 -0.301223015806 -1118.06049996004 -0.016669462370 -1118.06324157598 -0.002741615942 -1118.06330535337 -0.000063777386 -1118.06331273818 -0.000007384811 -1118.06332695160 -0.000014213418 -1118.06332679366 0.000000157940 -1118.06332719384 -0.000000400178 -1118.06332711695 0.000000076883 -1118.06332743199 -0.000000315039 -1118.06332744675 -0.000000014753 -1118.06332744719 -0.000000000441 -1118.06332744722 -0.000000000037 -1118.06332744720 0.000000000027 -1118.06332745 20 1.113058285439e+03 -5.831684923698e+03 1.995988607653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 5.65D+02 9.11D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 7.79D+02 1.22D+01. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 1.66D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 2.08D-03 4.48D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 5.94D-07 5.73D-05. 19 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 6.03D-11 7.31D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.80D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.175 -12.606 172.003 -20.338 -5.204 122.850 456.024 -12.675 350.236 -86.294 -13.017 251.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2285.300S 2018-01-31T16:47:46.000+01:00 -24.31838 -24.31275 -24.30930 -18.84249 -18.80836 -18.80579 -14.22040 -10.16542 -10.02996 -9.99758 -9.99427 -9.96989 -9.96456 -9.96452 -9.95556 -9.94565 -9.93380 -9.93355 -9.93189 -9.92735 -9.91280 -1.19852 -1.12544 -1.11756 -1.11652 -1.02831 -0.96112 -0.84512 -0.80820 -0.77363 -0.74859 -0.72633 -0.70668 -0.67008 -0.66013 -0.64437 -0.61235 -0.58293 -0.56918 -0.55961 -0.53160 -0.52495 -0.52269 -0.51441 -0.48655 -0.47947 -0.47238 -0.46785 -0.45101 -0.44479 -0.43762 -0.42225 -0.41356 -0.40161 -0.39850 -0.39631 -0.39580 -0.39243 -0.38359 -0.37387 -0.37039 -0.36476 -0.36300 -0.35512 -0.35283 -0.34618 -0.33567 -0.32476 -0.32268 -0.28527 -0.27337 -0.26350 -0.25808 -0.24554 -0.24336 -0.23295 -0.14407 -0.09376 -0.07840 -0.06331 -0.05910 0.01201 0.02331 0.02641 0.03495 0.05644 0.06619 0.08170 0.08298 0.08839 0.09264 0.11530 0.11601 0.12621 0.13149 0.13276 0.13908 0.14248 0.14892 0.15390 0.16009 0.16586 0.18774 0.19118 0.19841 0.21234 0.21510 0.22441 0.23020 0.23768 0.23987 0.25418 0.26356 0.26809 0.27956 0.28043 0.28638 0.29160 0.29796 0.30784 0.31811 0.32321 0.32833 0.33643 0.34415 0.34607 0.34802 0.35469 0.35790 0.36789 0.37140 0.37851 0.38688 0.39203 0.39343 0.40101 0.40613 0.40920 0.42091 0.43438 0.44673 0.45604 0.47693 0.49342 0.49828 0.51132 0.51719 0.53068 0.54653 0.56143 0.57801 0.58114 0.59758 0.60434 0.60827 0.62048 0.63128 0.64614 0.66217 0.69491 0.70163 0.71121 0.71424 0.74117 0.75364 0.75781 0.76010 0.76660 0.78752 0.81796 0.86347 0.86767 0.87376 0.88377 0.90456 0.91292 0.92231 0.94388 0.94813 0.95339 0.95862 0.99607 1.00294 1.00540 1.02893 1.04501 1.06140 1.06814 1.07588 1.08516 1.08630 1.12835 1.14510 1.17387 1.18756 1.20641 1.22441 1.27019 1.27912 1.31265 1.36275 1.41811 1.44314 1.55996 1.70290 1.77187 1.79527 1.84901 2.17472 22.18380 22.28274 22.38146 22.49902 22.50652 22.53257 22.54715 22.60438 22.61817 22.63139 22.65127 22.67612 22.73367 22.75233 31.32717 41.44490 41.53078 41.54829 52.89154 52.92493 53.05107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.165117 -0.163841 -0.158018 -0.257817 -0.200271 -0.165782 0.009764 0.231169 0.330203 0.268531 -0.483178 -0.299265 0.354057 -0.324860 0.473478 -0.512985 0.261790 -0.390348 -0.411744 -0.179941 -0.801664 0.314240 0.285331 0.267857 0.269000 0.269765 0.239836 0.236332 0.230736 0.233480 0.239261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O O N C C C C C C C C C C C C C C -0.165117 -0.163841 -0.158018 -0.257817 -0.200271 -0.165782 0.009764 0.231169 0.330203 0.268531 -0.168937 -0.013935 0.354057 -0.057003 0.473478 -0.243984 0.261790 -0.120584 -0.171908 0.056391 -0.098187 0.00000 2.24905845e+00 -1.86741826e+00 -4.17779313e-01 2.43174921e+02 -1.26064851e+01 1.72003010e+02 -2.03382964e+01 -5.20361332e+00 1.22849616e+02 -15.0182 -4.2126 -0.0011 -0.0009 -0.0006 5.8314 7.1722 17.5941 28.5762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0756 17.5546 28.5394 30.7357 38.6926 49.0461 81.5185 126.7051 134.8155 163.4598 206.9893 217.4677 219.0769 258.6280 280.6973 334.0507 338.3478 364.2389 387.2256 416.0250 427.7135 439.7190 472.3615 501.9418 512.2114 523.5596 542.8525 578.0310 594.5372 640.3742 656.4127 677.2303 692.5913 694.3737 725.5533 743.8649 779.0732 798.8354 833.7684 851.1391 884.1488 912.7382 921.1318 932.9100 970.3548 983.7408 985.8631 988.2359 1000.1801 1032.3173 1037.2423 1048.9253 1067.4022 1087.7829 1129.5702 1167.9306 1175.0852 1202.2885 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