Gaussian 09 GINC-KIMIK2026 CBGUSER 000271630 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.1996999999998 0 1 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5300.inp" -scrdir="/scratch/" chk=000271630.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 000271630 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 23 9 10 13 38 14 39 24 40 25 41 19 9 11 13 10 12 14 15 16 17 22 18 23 20 21 19 26 19 27 24 28 25 29 24 30 25 31 32 33 34 35 36 37 1.4078 1.4018 1.3541 1.0188 1.3702 0.994 1.3644 0.993 1.3625 0.9927 1.2148 1.455 1.4234 1.4206 1.4628 1.4206 1.4104 1.3456 1.3426 1.3943 1.4906 1.3962 1.4882 1.4039 1.3993 1.4718 1.0896 1.476 1.0893 1.4065 1.0877 1.4048 1.0888 1.3961 1.0839 1.4029 1.0809 1.1028 1.101 1.0998 1.1026 1.1035 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 13 14 24 25 9 9 11 10 10 12 1 1 7 1 1 8 7 7 17 8 8 18 2 2 7 3 3 8 9 9 19 10 10 19 11 11 24 12 12 25 6 6 15 13 13 24 14 14 25 11 11 11 32 32 33 12 12 12 35 35 36 4 4 17 5 5 18 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 10 38 39 40 41 11 13 13 12 14 14 7 15 15 8 16 16 17 22 22 18 23 23 7 20 20 8 21 21 19 26 26 19 27 27 24 28 28 25 29 29 15 16 16 24 30 30 25 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 20 20 18 21 21 118.9386 114.286 112.8323 112.5244 112.8541 121.2493 120.6726 118.0736 121.1608 120.5149 118.3242 108.2806 121.0643 130.6386 108.6418 121.926 129.431 120.2448 121.1729 118.5823 119.8983 120.0521 120.0493 123.858 113.7773 122.3591 115.6949 121.225 123.0793 122.3491 121.9888 115.6465 121.6803 122.246 116.057 119.4732 121.5453 118.9815 119.5367 121.4093 119.0538 123.3017 122.9504 113.7471 117.2147 119.6225 123.1608 116.5372 121.676 121.7866 110.9734 112.8757 112.5475 106.6897 106.6293 106.724 111.6141 111.5214 113.2004 106.3178 106.9269 106.8575 115.2903 122.1681 122.5389 115.267 122.1215 122.6114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 9 9 38 38 39 39 40 40 41 41 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 1 1 8 8 7 7 22 22 7 7 7 17 17 17 8 8 23 23 8 8 8 18 18 18 2 2 7 7 3 3 8 8 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 10 10 13 13 14 14 24 24 25 25 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 7 15 8 16 7 20 8 21 17 20 18 21 1 15 1 15 17 22 17 22 2 20 2 20 1 16 1 16 18 23 18 23 3 21 3 21 19 26 19 26 19 27 19 27 24 28 24 28 32 33 34 32 33 34 25 29 25 29 35 36 37 35 36 37 24 30 24 30 25 31 25 31 6 16 6 16 6 15 6 15 4 20 4 20 5 21 5 21 4 17 4 17 5 18 5 18 -174.8758 3.7974 175.5559 -4.8083 -6.4163 174.4294 179.6999 -0.612 179.9465 0.5237 -179.8508 -0.0008 -137.2193 44.2784 43.5644 -134.9378 -176.2176 3.8444 3.0184 -176.9195 -3.5071 175.5767 177.2522 -3.6639 113.1725 -66.4272 -66.7792 113.621 178.826 -1.3662 -1.2212 178.5867 0.9659 -178.7158 -178.9872 1.3311 1.108 -177.391 179.4478 0.9487 0.8626 179.32 -179.5842 -1.1268 -0.6857 179.2943 179.2538 -0.7662 -84.2531 35.4532 156.3404 95.808 -144.4857 -23.5986 0.464 -179.6932 -179.3439 0.4989 -55.2008 63.557 -175.9009 124.6067 -116.6355 3.9066 -178.9838 0.5242 1.8475 -178.6445 179.7112 -0.1237 -0.6243 179.5409 175.6027 -4.7208 -5.8094 173.8671 -176.5915 3.7307 4.8608 -174.8171 179.3547 -1.2249 -0.6258 178.7946 -179.8857 0.2651 0.2678 -179.5814 -179.9646 0.6545 0.5463 -178.8346 179.9666 -0.1944 -0.1988 179.6402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14101 LenP2D= 44272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.56D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00669 0.00980 0.01235 0.01403 0.01532 0.01657 0.01700 0.01719 0.01809 0.01874 0.01883 0.01910 0.01974 0.02041 0.02048 0.02057 0.02064 0.02074 0.02075 0.02082 0.02091 0.02093 0.02111 0.02120 0.02160 0.02183 0.02192 0.02309 0.02385 0.02546 0.04034 0.04987 0.07117 0.07150 0.07282 0.07362 0.07418 0.14743 0.15864 0.15888 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16022 0.16035 0.16082 0.16546 0.16844 0.22866 0.23051 0.23493 0.23525 0.23543 0.23757 0.24563 0.24825 0.24883 0.24989 0.24992 0.24997 0.25037 0.25100 0.25126 0.26622 0.27552 0.30375 0.32119 0.33240 0.33370 0.33414 0.33484 0.33608 0.33719 0.33859 0.33936 0.34796 0.34897 0.34944 0.34975 0.35094 0.35547 0.35761 0.36021 0.37807 0.38524 0.40321 0.41304 0.41786 0.42803 0.43314 0.43804 0.44091 0.44157 0.44664 0.45151 0.45579 0.46068 0.46213 0.47324 0.48768 0.48892 0.48977 0.50658 0.51259 0.51735 0.52334 0.53464 0.55919 0.58353 0.84954 1.35643 RFO step: Lambda=-9.62690211D-08. 1 2 0.00060547 0.00000038 0.00000033 0.00000009 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.68906 2.67316 2.62033 1.89447 2.66379 1.86692 2.64959 1.86992 2.64639 1.86949 2.41730 2.78463 2.72045 2.72264 2.79842 2.70663 2.68859 2.60265 2.59086 2.66236 2.87561 2.66915 2.87093 2.66872 2.66225 2.77606 2.06207 2.78571 2.06477 2.66999 2.06639 2.66552 2.06634 2.65775 2.07022 2.67170 2.07546 2.09133 2.08432 2.08433 2.08391 2.09064 2.08381 2.10247 2.01014 1.95711 1.93576 1.94900 2.12266 2.09563 2.06475 2.13476 2.08647 2.06195 1.95160 2.08499 2.24653 1.95789 2.10288 2.22240 2.09201 2.14455 2.04640 2.08663 2.13227 2.06424 2.17561 1.99678 2.10998 2.03949 2.10581 2.13765 2.14407 2.09016 2.04858 2.13251 2.09237 2.05767 2.10540 2.10590 2.07185 2.11028 2.10532 2.06754 2.14687 2.13880 1.99719 2.08658 2.05944 2.13716 2.06500 2.10481 2.11338 1.94985 1.96294 1.91974 1.86806 1.86823 1.89132 1.95741 1.94384 1.92770 1.86436 1.89422 1.87295 2.03667 2.13945 2.10693 2.03685 2.14148 2.10483 -3.09515 0.03516 3.08958 -0.05681 -0.25550 2.92928 -3.05457 0.06419 -3.13914 0.01986 -3.13005 0.00367 -2.47029 0.68389 0.68995 -2.43905 -3.09611 0.06879 0.02715 -3.09114 -0.01027 3.08549 -3.13382 -0.03806 2.22945 -0.90695 -0.91485 2.23194 3.13315 -0.01906 -0.00578 3.12520 -0.01457 -3.13287 3.12443 0.00613 0.02496 -3.08632 -3.13006 0.04185 0.01830 3.12075 -3.12888 -0.02643 0.00410 -3.12854 3.12367 -0.00896 -1.51694 0.58431 2.69410 1.64739 -2.53455 -0.42475 -0.00042 3.13053 -3.13181 -0.00086 -0.61111 1.47732 -2.72644 2.51999 -1.67476 0.40467 3.11749 -0.02681 0.01730 -3.12700 -3.11756 0.02518 -0.00012 -3.14057 3.10894 -0.05938 -0.06229 3.05258 -3.13082 0.03736 0.04917 -3.06584 3.13278 -0.02588 -0.01760 3.10693 3.14055 0.00665 0.00938 -3.12453 3.13852 0.01503 -0.00024 -3.12373 -3.13974 -0.00631 0.00070 3.13413 -0.00001 -0.00007 -0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 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 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00004 0.00006 -0.00001 -0.00003 -0.00008 -0.00006 0.00008 0.00006 -0.00003 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00023 0.00012 0.00006 -0.00020 0.00050 0.00017 -0.00185 -0.00212 -0.00026 -0.00035 -0.00020 -0.00005 -0.00028 -0.00016 -0.00027 -0.00015 -0.00003 0.00009 -0.00004 0.00008 -0.00032 0.00003 -0.00030 0.00004 0.00013 0.00040 -0.00007 0.00021 -0.00026 -0.00015 -0.00007 0.00005 -0.00004 0.00024 -0.00023 0.00005 -0.00007 0.00015 -0.00020 0.00003 0.00022 0.00027 -0.00008 -0.00003 -0.00001 -0.00002 -0.00013 -0.00014 0.00043 0.00045 0.00042 0.00055 0.00057 0.00054 0.00010 0.00017 -0.00001 0.00006 -0.00069 -0.00072 -0.00060 -0.00058 -0.00060 -0.00049 0.00033 0.00033 0.00001 0.00001 0.00024 0.00006 -0.00005 -0.00023 -0.00013 0.00009 -0.00034 -0.00013 0.00005 -0.00016 0.00000 -0.00021 -0.00002 0.00007 -0.00001 0.00007 0.00004 -0.00010 -0.00003 -0.00017 0.00003 -0.00006 0.00003 -0.00006 -0.00007 0.00008 0.00010 0.00025 -0.00001 -0.00024 0.00004 0.00012 -0.00012 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00011 0.00004 -0.00004 -0.00007 0.00005 -0.00002 0.00001 -0.00001 -0.00005 0.00005 -0.00003 0.00005 0.00000 0.00002 -0.00005 -0.00006 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00007 0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00010 0.00022 0.00018 0.00011 0.00008 0.00004 0.00010 -0.00014 -0.00014 0.00015 -0.00001 -0.00009 -0.00012 0.00021 0.00003 0.00005 -0.00009 0.00008 0.00006 -0.00014 0.00005 -0.00007 0.00002 0.00007 -0.00018 0.00011 -0.00005 0.00003 0.00002 0.00002 0.00005 -0.00008 -0.00010 -0.00002 0.00011 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00010 -0.00003 0.00002 0.00006 0.00009 -0.00001 -0.00005 -0.00013 -0.00009 0.00019 0.00005 -0.00002 -0.00010 -0.00004 -0.00005 0.00000 0.00005 -0.00003 -0.00007 0.00010 0.00022 0.00011 0.00019 -0.00024 0.00080 0.00051 -0.00217 -0.00253 -0.00034 -0.00044 -0.00021 -0.00007 -0.00054 -0.00042 -0.00060 -0.00047 -0.00015 -0.00001 -0.00010 0.00004 -0.00008 0.00022 -0.00013 0.00017 0.00030 0.00077 0.00007 0.00053 -0.00022 -0.00014 0.00001 0.00009 -0.00016 0.00021 -0.00039 -0.00002 -0.00004 0.00027 -0.00017 0.00013 0.00031 0.00033 -0.00019 -0.00017 -0.00005 -0.00004 -0.00018 -0.00017 0.00044 0.00048 0.00043 0.00057 0.00062 0.00057 0.00005 0.00017 -0.00003 0.00009 0.00002 0.00007 0.00017 0.00010 0.00015 0.00025 0.00018 0.00024 -0.00009 -0.00003 0.00035 0.00015 -0.00003 -0.00023 0.00012 0.00009 -0.00017 -0.00020 -0.00026 -0.00023 -0.00028 -0.00025 0.00002 0.00012 0.00001 0.00011 0.00003 -0.00010 -0.00008 -0.00022 0.00005 -0.00005 -0.00001 -0.00011 -0.00005 0.00010 0.00015 0.00030 2.68905 2.67292 2.62037 1.89460 2.66367 1.86694 2.64954 1.86993 2.64642 1.86950 2.41730 2.78459 2.72055 2.72268 2.79837 2.70656 2.68863 2.60264 2.59087 2.66235 2.87556 2.66920 2.87090 2.66877 2.66225 2.77608 2.06202 2.78564 2.06475 2.66997 2.06635 2.66548 2.06630 2.65774 2.07015 2.67173 2.07538 2.09132 2.08432 2.08432 2.08393 2.09060 2.08381 2.10257 2.01035 1.95729 1.93587 1.94908 2.12270 2.09573 2.06461 2.13462 2.08662 2.06194 1.95151 2.08487 2.24674 1.95793 2.10293 2.22232 2.09208 2.14461 2.04627 2.08668 2.13220 2.06426 2.17569 1.99660 2.11009 2.03944 2.10583 2.13767 2.14409 2.09021 2.04850 2.13241 2.09235 2.05778 2.10538 2.10591 2.07187 2.11020 2.10536 2.06758 2.14681 2.13882 1.99723 2.08651 2.05947 2.13720 2.06493 2.10491 2.11335 1.94987 1.96300 1.91983 1.86806 1.86818 1.89120 1.95732 1.94404 1.92775 1.86434 1.89412 1.87291 2.03662 2.13946 2.10698 2.03682 2.14141 2.10493 -3.09494 0.03526 3.08976 -0.05706 -0.25470 2.92980 -3.05674 0.06165 -3.13949 0.01942 -3.13027 0.00360 -2.47084 0.68347 0.68935 -2.43952 -3.09626 0.06878 0.02705 -3.09109 -0.01035 3.08571 -3.13396 -0.03790 2.22975 -0.90618 -0.91478 2.23248 3.13293 -0.01920 -0.00576 3.12529 -0.01474 -3.13267 3.12404 0.00611 0.02492 -3.08605 -3.13023 0.04198 0.01861 3.12109 -3.12907 -0.02659 0.00405 -3.12857 3.12350 -0.00913 -1.51650 0.58479 2.69453 1.64797 -2.53393 -0.42419 -0.00037 3.13069 -3.13184 -0.00077 -0.61109 1.47739 -2.72627 2.52009 -1.67461 0.40492 3.11768 -0.02656 0.01721 -3.12703 -3.11721 0.02533 -0.00016 -3.14080 3.10906 -0.05928 -0.06246 3.05237 -3.13109 0.03713 0.04888 -3.06609 3.13280 -0.02576 -0.01758 3.10704 3.14059 0.00654 0.00930 -3.12474 3.13857 0.01498 -0.00025 -3.12384 -3.13979 -0.00622 0.00085 3.13442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.003405 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 23 9 10 13 38 14 39 24 40 25 41 19 9 11 13 10 12 14 15 16 17 22 18 23 20 21 19 26 19 27 24 28 25 29 24 30 25 31 32 33 34 35 36 37 1.423 1.4146 1.3866 1.0025 1.4096 0.9879 1.4021 0.9895 1.4004 0.9893 1.2792 1.4736 1.4396 1.4408 1.4809 1.4323 1.4227 1.3773 1.371 1.4089 1.5217 1.4125 1.5192 1.4122 1.4088 1.469 1.0912 1.4741 1.0926 1.4129 1.0935 1.4105 1.0935 1.4064 1.0955 1.4138 1.0983 1.1067 1.103 1.103 1.1028 1.1063 1.1027 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 13 14 24 25 9 9 11 10 10 12 1 1 7 1 1 8 7 7 17 8 8 18 2 2 7 3 3 8 9 9 19 10 10 19 11 11 24 12 12 25 6 6 15 13 13 24 14 14 25 11 11 11 32 32 33 12 12 12 35 35 36 4 4 17 5 5 18 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 10 38 39 40 41 11 13 13 12 14 14 7 15 15 8 16 16 17 22 22 18 23 23 7 20 20 8 21 21 19 26 26 19 27 27 24 28 28 25 29 29 15 16 16 24 30 30 25 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 20 20 18 21 21 120.4626 115.1723 112.1343 110.911 111.6692 121.6194 120.0707 118.3015 122.3129 119.5461 118.1409 111.8187 119.4611 128.7164 112.179 120.486 127.3343 119.8631 122.8739 117.2503 119.555 122.1701 118.2722 124.6535 114.4069 120.8929 116.8541 120.6538 122.4785 122.8462 119.7574 117.3748 122.1838 119.8839 117.8959 120.6305 120.6591 118.7085 120.9102 120.6257 118.4614 123.0068 122.5442 114.4305 119.5525 117.9971 122.4502 118.3158 120.5966 121.0875 111.7184 112.4681 109.993 107.0322 107.0415 108.3648 112.1515 111.374 110.4492 106.8199 108.5305 107.3122 116.6925 122.5817 120.7181 116.703 122.6978 120.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 10 10 9 9 38 38 39 39 40 40 41 41 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 1 1 8 8 7 7 22 22 7 7 7 17 17 17 8 8 23 23 8 8 8 18 18 18 2 2 7 7 3 3 8 8 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 10 10 13 13 14 14 24 24 25 25 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 7 15 8 16 7 20 8 21 17 20 18 21 1 15 1 15 17 22 17 22 2 20 2 20 1 16 1 16 18 23 18 23 3 21 3 21 19 26 19 26 19 27 19 27 24 28 24 28 32 33 34 32 33 34 25 29 25 29 35 36 37 35 36 37 24 30 24 30 25 31 25 31 6 16 6 16 6 15 6 15 4 20 4 20 5 21 5 21 4 17 4 17 5 18 5 -177.3392 2.0144 177.0198 -3.2552 -14.6391 167.8355 -175.0138 3.6776 -179.8597 1.1381 -179.3388 0.2105 -141.5374 39.1839 39.5312 -139.7474 -177.3943 3.9411 1.5554 -177.1092 -0.5884 176.7856 -179.5549 -2.1809 127.7379 -51.9641 -52.417 127.881 179.5163 -1.092 -0.3309 179.0608 -0.8349 -179.5004 179.0167 0.3512 1.4299 -176.8331 -179.3392 2.3978 1.0487 178.8061 -179.2715 -1.5141 0.235 -179.252 178.9734 -0.5136 -86.914 33.4784 154.3608 94.3887 -145.2189 -24.3366 -0.0243 179.3659 -179.4396 -0.0494 -35.0143 84.6443 -156.2134 144.3849 -95.9566 23.1858 178.6191 -1.5359 0.9912 -179.1638 -178.6229 1.4426 -0.0069 -179.9413 178.1291 -3.4021 -3.569 174.8998 -179.383 2.1403 2.8171 -175.6596 179.495 -1.4829 -1.0081 178.0139 179.9404 0.381 0.5373 -179.0221 179.8241 0.861 -0.0137 -178.9767 -179.894 -0.3617 0.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.658257 0.000000 2.875330 2.864041 0.000000 6.245276 4.726093 7.582212 0.000000 6.226066 6.909231 4.826799 11.039549 0.000000 4.073353 6.137933 5.718631 8.887244 8.888834 0.000000 2.320329 2.448493 4.468618 4.165338 8.246056 4.904098 0.000000 2.327238 4.075591 2.354219 8.280126 4.157011 4.896654 4.617057 0.000000 1.407774 2.920945 3.896742 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2.800143 6.613662 4.592382 9.264375 0.000000 2.874085 5.109932 4.815433 8.080855 8.081440 1.279181 3.907211 3.899924 2.499930 2.491137 4.614144 4.653069 4.960395 4.895212 1.469027 1.474132 5.998053 6.030856 0.000000 4.240815 2.352747 5.042912 2.463269 9.221663 7.364948 2.481834 6.263654 3.822980 5.622085 2.849308 7.485857 1.412223 6.003161 4.970931 6.466917 2.450390 8.301338 6.272843 0.000000 4.285135 4.821912 2.448824 9.377744 2.469632 7.295792 6.324517 2.482243 5.662824 3.820899 7.684151 2.855750 5.927137 1.408804 6.455738 4.917680 8.517038 2.453276 6.229375 7.000096 0.000000 4.261409 5.099718 6.750995 4.894557 10.475173 4.985459 2.601185 6.524354 3.039456 5.257289 1.521706 7.382607 3.895562 7.187984 3.105071 5.299389 2.502747 8.649202 4.374760 4.368858 8.489547 0.000000 4.121813 6.550848 4.996949 10.233376 4.906154 5.120466 6.329362 2.583917 5.141851 3.033052 7.258847 1.519228 6.893006 3.864559 5.261428 3.209556 8.488135 2.517118 4.447815 8.192267 4.373943 7.251651 0.000000 5.031909 3.654642 6.294193 1.402102 10.388042 7.679224 2.845743 7.239308 4.318323 6.436134 2.451443 8.388768 2.435495 7.169282 5.283155 7.127419 1.412900 9.300206 6.700196 1.406419 8.222151 3.818436 8.903384 0.000000 5.019595 6.015975 3.723806 10.405026 1.400407 7.674475 7.215353 2.843748 6.433710 4.323964 8.499013 2.455911 6.990279 2.423444 7.117117 5.278655 9.405727 1.410530 6.698333 8.093409 1.413801 9.140656 3.827988 9.230615 0.000000 3.410869 4.771112 5.611420 6.486354 9.599910 2.670360 2.848061 5.375326 2.139955 3.907486 3.032524 6.350839 4.110191 6.097425 1.091200 3.462637 4.316560 7.702809 2.196111 5.129860 7.502000 2.688254 6.270741 5.202670 8.200713 0.000000 3.409650 5.812644 4.421725 9.615582 6.485791 2.676314 5.383114 2.823041 3.924642 2.136892 6.365813 3.135841 6.111548 3.972910 3.467033 1.092629 7.716939 4.392492 2.207729 7.518442 5.038487 6.305749 2.928969 8.213881 5.194457 4.369988 0.000000 5.760527 5.298829 7.688586 2.584790 11.631420 7.456898 3.462927 8.106187 4.718412 7.062822 2.179854 9.107796 3.917689 8.384368 5.278826 7.454385 1.093487 10.192113 6.709670 3.428837 9.555425 2.694944 9.275458 2.162471 10.396670 4.889472 8.531534 0.000000 5.675381 7.383349 5.302454 11.456959 2.577291 7.550994 7.969879 3.455878 6.998722 4.729070 9.083647 2.182721 8.092101 3.893240 7.440851 5.344610 10.132905 1.093462 6.766286 9.275201 3.431279 9.401275 2.718248 10.223699 2.157621 8.518619 5.017913 11.019731 0.000000 4.880873 2.517028 5.122587 2.761255 9.193622 8.218047 3.458990 6.648492 4.678999 6.201138 3.944428 7.885256 2.155698 6.158712 5.867939 7.150551 3.457155 8.552520 7.094250 1.095513 6.998926 5.464237 8.746417 2.198089 8.166800 6.089596 8.159128 4.349386 9.545249 0.000000 4.976453 4.937561 2.699908 9.476117 2.747729 8.132472 6.786811 3.473658 6.289847 4.691940 8.168343 3.954011 6.171805 2.183127 7.162031 5.809562 8.873560 3.453470 7.048914 7.107757 1.098284 9.113239 5.472168 8.411001 2.192848 8.164625 5.974056 9.935225 4.340968 6.938126 0.000000 4.735481 5.558843 7.137091 5.384897 11.076289 4.658014 3.121446 6.982161 3.372499 5.606844 2.187850 7.889864 4.412689 7.657555 3.048287 5.426132 3.075756 9.208399 4.271769 4.905901 9.015247 1.106684 7.725932 4.357734 9.708457 2.276411 6.384324 3.179930 9.980164 5.984240 9.633667 0.000000 3.817364 5.230253 6.482434 5.747925 9.851030 4.361076 2.805094 5.884124 2.765187 4.624406 2.194312 6.596857 4.196339 6.718252 2.706214 4.589209 3.376989 7.894894 3.743865 4.917704 8.003556 1.102974 6.317462 4.585192 8.516549 2.545424 5.540400 3.670719 8.578473 5.990912 8.728887 1.776619 0.000000 5.195534 5.890828 7.682331 4.829807 11.243679 5.948220 3.461131 7.418727 4.066292 6.218158 2.163300 8.198638 4.604395 8.083400 4.187444 6.299351 2.597851 9.431189 5.400154 4.817303 9.336423 1.102980 8.002953 3.994130 9.943638 3.745876 7.286189 2.359472 10.134636 5.891755 9.952425 1.776730 1.788772 0.000000 3.621887 6.207642 5.097300 9.514319 5.747642 4.551425 5.612763 2.786026 4.452096 2.747126 6.403250 2.188042 6.338158 4.164522 4.532505 2.851591 7.652710 3.381933 3.845401 7.611122 4.914781 6.276199 1.102758 8.187006 4.584820 5.488900 2.855276 8.376848 3.684369 8.267306 5.994163 6.775307 5.302369 6.984508 0.000000 4.620302 7.111643 5.414046 10.898518 5.406826 4.748958 6.831658 3.083421 5.512388 3.348143 7.761716 2.181080 7.471859 4.355620 5.380762 3.107412 9.060409 3.096842 4.310393 8.826101 4.896295 7.654861 1.106319 9.533810 4.368341 6.342472 2.474096 9.840424 3.223320 9.406844 5.976137 7.989066 6.710408 8.462824 1.773716 0.000000 5.039837 7.378101 5.829795 10.921790 4.855197 6.106208 7.178389 3.455904 6.079804 4.064644 8.043171 2.166703 7.709860 4.592263 6.254880 4.298647 9.223134 2.622019 5.482777 8.949172 4.842489 8.002585 1.102704 9.633359 4.018114 7.243450 3.991915 9.971997 2.390316 9.477114 5.917503 8.548963 7.034060 8.664170 1.790239 1.779313 0.000000 1.978838 1.002512 1.860975 5.687370 6.407191 5.680552 2.660045 3.291978 2.600037 2.943735 4.072719 4.656415 2.027385 2.872747 3.769119 4.024647 4.772351 5.430319 4.451525 3.240661 4.021462 5.200216 5.632513 4.444375 5.177227 4.526240 4.900956 5.857974 6.486061 3.501677 4.281335 5.644922 5.129956 6.076793 5.359497 6.158284 6.490176 0.000000 3.658066 2.982772 0.987934 7.732870 4.916452 6.867584 5.033970 3.262102 4.673458 3.774123 6.458127 4.446646 4.315565 2.003108 5.570351 4.850754 7.124554 4.688279 5.745878 5.289951 2.518592 7.522755 5.819753 6.628956 3.919976 6.439753 5.316697 8.215778 5.761897 5.164543 2.342509 7.905997 7.335730 8.430186 6.001560 6.236718 6.588290 2.389463 0.000000 6.714879 4.776721 7.453370 0.989521 11.398767 9.589899 4.723162 8.732594 6.174449 8.115390 4.429407 9.896178 3.927367 8.418671 7.193604 8.923599 3.239357 10.644068 8.590071 2.526217 9.290148 5.734837 10.563433 1.983790 10.375076 7.115928 9.992791 3.557822 11.579924 2.403398 9.274867 6.225920 6.535844 5.750650 9.922218 11.251790 11.244923 5.720075 7.558663 0.000000 6.731761 7.150545 4.922803 11.483950 0.989290 9.571967 8.748525 4.731982 8.138614 6.188550 10.059733 4.440118 8.272031 3.937495 8.924315 7.183688 10.815704 3.241566 8.584668 9.203910 2.543859 10.854422 5.751039 10.435220 1.990716 9.989512 7.088972 11.830657 3.552157 9.060539 2.399158 11.452333 10.311096 11.630106 6.539871 6.250229 5.779382 6.455189 4.725116 11.302044 0.000000 0.3440608 0.1306011 0.1035344 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13936 LenP2D= 43635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.61D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1182.97178478479 -1183.00111494660 -0.029330161818 -1182.78488690884 0.216228037760 -1183.08048481697 -0.295597908128 -1183.37212071449 -0.291635897518 -1183.43459000811 -0.062469293622 -1183.45664159171 -0.022051583603 -1183.45988956417 -0.003247972456 -1183.46067140904 -0.000781844874 -1183.46079306606 -0.000121657016 -1183.46080007316 -0.000007007095 -1183.46109411685 -0.000294043695 -1183.46109323879 0.000000878056 -1183.46109478892 -0.000001550124 -1183.46109541741 -0.000000628494 -1183.46109561383 -0.000000196423 -1183.46109562124 -0.000000007405 -1183.46109562163 -0.000000000392 -1183.46109562169 -0.000000000063 -1183.46109562168 0.000000000014 -1183.46109562 20 1.179264187597e+03 -7.052716742289e+03 2.546632082765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03540921e+00 -2.07708378e+00 1.42165702e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002916911 0.004540597 0.000501091 0.035713492 0.008542892 0.016787202 -0.021358454 0.004010825 0.025446136 -0.024768315 -0.020957612 0.008377048 0.024646187 -0.021467814 0.009807773 0.001082090 0.085486198 -0.020571571 -0.012049478 0.001780995 -0.004279190 0.015866696 -0.001284984 -0.002179563 -0.005903167 -0.025518625 0.006059112 0.004156213 -0.020998586 0.006389165 -0.001101281 0.000077693 0.001414933 -0.000639580 0.001089791 0.003867054 -0.005673650 -0.004160890 -0.001442236 0.005390152 -0.001276116 -0.009981862 0.000318556 0.025071975 -0.004124470 0.000101021 0.020728384 -0.003829078 0.000711646 -0.000836498 0.000152230 -0.000100502 -0.000470860 0.000357878 -0.001408162 -0.075720034 0.016105270 -0.001746697 0.006247670 -0.009355743 -0.000392477 0.003972430 -0.011205955 -0.001624037 0.010798043 -0.013873048 -0.001108750 0.008422731 -0.016482630 0.004642139 0.005134296 -0.001193988 -0.005355428 0.005421628 -0.002637694 -0.002708360 -0.002004666 0.000361345 0.003898253 -0.001680503 0.000722034 -0.002471131 -0.000649801 -0.002238311 0.001719487 -0.001211250 -0.001335233 0.001205408 -0.004313046 0.005239406 0.000813845 -0.004567060 0.010122290 -0.000849268 0.003104966 -0.000776670 0.001927657 0.000803542 0.000274644 -0.003044423 -0.002741749 0.000698170 -0.002394634 0.000319625 -0.000302516 -0.000300908 0.000976978 -0.000820165 0.002876920 -0.002655441 0.000769103 -0.011180667 -0.011065438 0.004809933 -0.001862597 0.003357798 -0.004860564 -0.000180483 0.002541410 -0.003113068 0.000235777 0.001150505 -0.003658258 0.085486198 0.013790026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.48178497650 -1183.48179724166 -0.000012265162 -1183.48179654846 0.000000693208 -1183.48179732542 -0.000000776968 -1183.48179735729 -0.000000031863 -1183.48179737064 -0.000000013352 -1183.48179737101 -0.000000000367 -1183.48179737104 -0.000000000031 -1183.48179737108 -0.000000000043 -1183.48179737 9 1.177940440312e+03 -6.981805980594e+03 2.511893347114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85934 0.94483 0.91425 0.98654 1.21017 1.24011 0.18105 0.39628 0.47474 1.13222 0.85952 0.93818 0.90582 1.02662 1.26854 1.18232 0.23399 0.48734 0.43585 1.13225 0.85952 0.93895 0.91056 1.15762 1.27249 1.03859 0.43520 0.49005 0.26440 1.13231 0.85943 0.94936 0.89904 1.14058 1.15418 1.15903 0.39572 0.37488 0.36586 1.13231 0.85943 0.94971 0.89816 1.15072 1.17698 1.12670 0.40101 0.39994 0.32817 1.13254 0.85916 0.97472 0.86601 1.33927 1.02834 0.99437 0.46398 0.23720 0.35978 1.17420 0.81391 0.73441 0.48933 0.88945 0.87224 0.88698 -0.03717 0.09691 0.01829 1.17420 0.81387 0.73914 0.47716 0.89215 0.86763 0.89022 0.00292 0.11951 -0.03185 1.17451 0.81371 0.77356 0.38240 0.77030 0.92038 0.81579 -0.06719 -0.05897 0.23180 1.17447 0.81376 0.77146 0.37494 0.77041 0.92200 0.82367 -0.07821 -0.04458 0.20244 1.17444 0.81386 0.75614 0.42500 0.88783 0.82613 0.84575 -0.14954 0.09011 -0.05485 1.17445 0.81385 0.75771 0.42594 0.87273 0.80936 0.87654 -0.11624 0.10320 -0.10037 1.17447 0.81384 0.77152 0.35216 0.82599 0.86412 0.82629 0.04972 0.08953 0.07386 1.17446 0.81378 0.77054 0.35535 0.80328 0.86835 0.84866 0.05133 0.06986 -0.01468 1.17431 0.81395 0.74606 0.57680 0.94149 0.89843 0.80067 0.16872 0.05817 0.23876 1.17434 0.81394 0.74845 0.57219 0.94171 0.89926 0.79379 0.18439 0.05846 0.23003 1.17428 0.81405 0.74234 0.56457 0.91892 0.85632 0.87531 0.19800 0.19680 0.23602 1.17429 0.81404 0.74365 0.56492 0.90832 0.84919 0.89019 0.19972 0.20568 0.22500 1.17453 0.81399 0.78201 0.30999 0.91883 0.85385 0.73616 -0.01373 0.05601 0.17893 1.17423 0.81411 0.73661 0.56472 0.88942 0.88077 0.89718 0.14646 0.25794 0.20981 1.17421 0.81414 0.73223 0.55946 0.88880 0.87929 0.90491 0.18820 0.24609 0.21203 1.17418 0.81428 0.72193 0.75085 0.94201 0.91096 0.88188 0.25546 0.20943 0.17855 1.17417 0.81429 0.72220 0.74781 0.94482 0.92193 0.87131 0.24852 0.21628 0.16140 1.17449 0.81398 0.77875 0.30652 0.80858 0.81383 0.89997 -0.01634 0.06821 0.00628 1.17448 0.81398 0.77848 0.30847 0.79622 0.79500 0.93102 0.00704 0.09816 -0.04621 0.50948 0.22451 0.50865 0.22933 0.51157 0.22883 0.51056 0.22396 0.50860 0.24408 0.51039 0.26510 0.50845 0.25451 0.50821 0.24623 0.51173 0.24874 0.50740 0.24654 0.50734 0.24960 0.51112 0.25099 0.45077 0.07861 0.47712 0.14304 0.48397 0.15746 0.48376 0.15634 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 32 33 34 35 36 37 38 39 40 41 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.339645 -0.470390 -0.499643 -0.430395 -0.423126 -0.255357 0.061460 0.055056 0.243724 0.269633 0.385120 0.382824 0.158515 0.259058 -0.417356 -0.416558 -0.576612 -0.575008 0.189439 -0.571250 -0.599350 -0.839531 -0.822717 0.345751 0.343356 0.266012 0.262027 0.259599 0.265471 0.247320 0.224507 0.237041 0.245563 0.239530 0.246057 0.243060 0.237890 0.470613 0.379838 0.358569 0.359903 0.00000 1.12718984e+00 -2.32980343e+00 1.40037464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8650 -5.9218 3.5594 7.4796 -134.4405 -161.2907 -128.5407 -4.6686 7.0092 -9.3854 6.9835 -19.8667 12.8832 -4.6686 7.0092 -9.3854 21.9675 -129.0248 80.3146 -7.8139 -10.8556 58.9390 30.5007 -43.6426 102.7325 -9.1327 -9918.3484 -2963.3118 -1343.5434 18.1591 24.4112 78.9129 621.2063 41.1793 491.7881 -1732.0860 -1425.0157 -630.6321 -211.6679 4.1344 -33.6436 0 -1183.4817974 3.95E-9 2.205E-5 5.1920528,-14.7704295,9.5783767,-3.4709763,5.211147,-6.9778029 C01 [X(C19H16O6)] 1.1271898 -2.3298034 1.4003746 @ 0.000059565 0.000063634 -0.000010457 -0.000047581 -0.000017900 -0.000018659 0.000075714 0.000026165 -0.000013619 0.000034508 0.000023017 0.000001631 -0.000020465 0.000006872 -0.000002743 -0.000005309 -0.000035901 0.000016940 0.000072709 0.000019603 0.000010709 -0.000044852 0.000004612 -0.000013278 -0.000043746 -0.000004684 -0.000008197 -0.000040426 -0.000042541 0.000031282 -0.000023379 0.000011852 -0.000005173 -0.000024715 0.000010780 -0.000007574 -0.000002586 0.000008876 0.000013101 -0.000032205 -0.000015187 0.000003457 -0.000007550 -0.000022312 -0.000008401 0.000021784 0.000001668 -0.000017740 -0.000016572 0.000001694 -0.000020567 0.000023871 -0.000009934 -0.000016386 0.000015232 0.000040810 -0.000002919 -0.000007551 -0.000040455 0.000033062 0.000004350 -0.000013672 0.000039330 -0.000012525 -0.000033694 0.000031202 0.000012078 0.000000905 0.000049185 -0.000013934 -0.000016013 -0.000006547 0.000005600 -0.000000177 -0.000010572 0.000020536 0.000008179 0.000009056 -0.000004777 0.000000346 -0.000002228 0.000005700 0.000003248 0.000008731 -0.000004784 0.000006731 0.000006123 -0.000000692 0.000010458 -0.000013219 0.000005467 0.000007070 -0.000019748 -0.000001585 0.000002283 0.000000880 -0.000009052 0.000001697 -0.000011302 0.000002700 0.000011900 -0.000006945 -0.000006158 0.000003678 -0.000005432 -0.000006817 0.000003822 -0.000012957 -0.000003656 0.000009566 -0.000010165 0.000045175 0.000001809 0.000007956 -0.000027165 -0.000025892 -0.000006498 -0.000005719 -0.000008321 -0.000006940 0.000008813 -0.000004591 -0.000004378 324.1996999999998 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271630 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31861.inp" -scrdir="/scratch/" chk=000271630-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 000271630 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000047 0.023558 0.008422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.970111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.4904179908 282 664 282 89 89 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 41 41 41 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 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725824 0.000000 2.732621 2.706201 0.000000 6.408972 4.815856 7.502144 0.000000 6.389308 7.179604 4.916078 11.497073 0.000000 4.153135 6.310192 5.963836 9.025615 9.026161 0.000000 2.398953 2.504082 4.367015 4.246289 8.525449 4.983692 0.000000 2.403235 4.269176 2.413103 8.561776 4.242416 4.969783 4.782186 0.000000 1.422990 2.970638 3.825501 5.718868 7.808486 3.668166 1.473563 3.742649 0.000000 1.414576 3.866377 2.789967 7.818126 5.723117 3.657627 3.730280 1.480859 2.463114 0.000000 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2.800144 6.613663 4.592382 9.264375 0.000000 2.874086 5.109932 4.815434 8.080855 8.081439 1.279180 3.907212 3.899924 2.499930 2.491137 4.614144 4.653069 4.960396 4.895212 1.469027 1.474132 5.998053 6.030856 0.000000 4.240814 2.352746 5.042912 2.463269 9.221662 7.364948 2.481834 6.263653 3.822979 5.622084 2.849307 7.485857 1.412222 6.003160 4.970930 6.466917 2.450390 8.301338 6.272843 0.000000 4.285135 4.821913 2.448823 9.377743 2.469632 7.295792 6.324517 2.482243 5.662824 3.820900 7.684151 2.855750 5.927137 1.408804 6.455738 4.917680 8.517038 2.453276 6.229375 7.000095 0.000000 4.261409 5.099717 6.750995 4.894557 10.475172 4.985459 2.601184 6.524353 3.039456 5.257288 1.521706 7.382607 3.895562 7.187983 3.105071 5.299389 2.502747 8.649202 4.374760 4.368857 8.489547 0.000000 4.121813 6.550849 4.996950 10.233376 4.906154 5.120466 6.329362 2.583918 5.141851 3.033052 7.258847 1.519229 6.893006 3.864559 5.261428 3.209556 8.488135 2.517118 4.447815 8.192266 4.373943 7.251650 0.000000 5.031910 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5.558843 7.137091 5.384897 11.076288 4.658014 3.121446 6.982161 3.372500 5.606843 2.187849 7.889865 4.412689 7.657554 3.048287 5.426133 3.075755 9.208400 4.271769 4.905900 9.015247 1.106684 7.725932 4.357734 9.708457 2.276411 6.384324 3.179930 9.980164 5.984240 9.633667 0.000000 3.817364 5.230253 6.482435 5.747925 9.851030 4.361076 2.805094 5.884124 2.765188 4.624406 2.194313 6.596858 4.196340 6.718252 2.706214 4.589209 3.376989 7.894894 3.743866 4.917703 8.003556 1.102974 6.317462 4.585192 8.516549 2.545424 5.540399 3.670719 8.578473 5.990912 8.728887 1.776620 0.000000 5.195535 5.890828 7.682331 4.829807 11.243678 5.948220 3.461131 7.418727 4.066293 6.218157 2.163300 8.198639 4.604395 8.083399 4.187445 6.299352 2.597852 9.431189 5.400155 4.817303 9.336423 1.102980 8.002953 3.994131 9.943638 3.745876 7.286188 2.359472 10.134636 5.891756 9.952426 1.776730 1.788772 0.000000 3.621888 6.207643 5.097300 9.514318 5.747642 4.551425 5.612764 2.786026 4.452096 2.747127 6.403251 2.188042 6.338158 4.164522 4.532505 2.851591 7.652710 3.381933 3.845402 7.611121 4.914781 6.276199 1.102757 8.187007 4.584820 5.488900 2.855276 8.376848 3.684369 8.267306 5.994162 6.775307 5.302369 6.984508 0.000000 4.620302 7.111643 5.414046 10.898518 5.406826 4.748957 6.831658 3.083421 5.512387 3.348143 7.761716 2.181081 7.471859 4.355620 5.380761 3.107411 9.060409 3.096843 4.310392 8.826100 4.896296 7.654860 1.106319 9.533810 4.368341 6.342471 2.474096 9.840424 3.223321 9.406844 5.976137 7.989066 6.710408 8.462823 1.773716 0.000000 5.039836 7.378101 5.829794 10.921789 4.855196 6.106208 7.178389 3.455903 6.079803 4.064644 8.043170 2.166702 7.709860 4.592262 6.254879 4.298646 9.223133 2.622019 5.482776 8.949171 4.842489 8.002584 1.102704 9.633358 4.018113 7.243450 3.991915 9.971996 2.390317 9.477113 5.917502 8.548963 7.034059 8.664169 1.790238 1.779313 0.000000 1.978837 1.002513 1.860975 5.687370 6.407191 5.680552 2.660045 3.291978 2.600037 2.943735 4.072719 4.656415 2.027385 2.872747 3.769118 4.024648 4.772351 5.430319 4.451525 3.240660 4.021462 5.200215 5.632513 4.444375 5.177226 4.526239 4.900956 5.857974 6.486060 3.501676 4.281335 5.644922 5.129956 6.076793 5.359497 6.158283 6.490175 0.000000 3.658065 2.982772 0.987933 7.732869 4.916452 6.867583 5.033970 3.262102 4.673457 3.774123 6.458126 4.446646 4.315564 2.003108 5.570351 4.850754 7.124554 4.688279 5.745878 5.289951 2.518592 7.522754 5.819753 6.628956 3.919976 6.439752 5.316696 8.215778 5.761896 5.164542 2.342510 7.905997 7.335729 8.430186 6.001560 6.236717 6.588289 2.389462 0.000000 6.714878 4.776720 7.453370 0.989521 11.398766 9.589899 4.723161 8.732593 6.174449 8.115389 4.429406 9.896178 3.927367 8.418670 7.193603 8.923600 3.239357 10.644068 8.590071 2.526217 9.290147 5.734837 10.563433 1.983789 10.375075 7.115927 9.992790 3.557822 11.579924 2.403398 9.274867 6.225920 6.535844 5.750650 9.922217 11.251789 11.244922 5.720074 7.558662 0.000000 6.731761 7.150546 4.922803 11.483950 0.989290 9.571968 8.748526 4.731982 8.138615 6.188550 10.059733 4.440119 8.272032 3.937496 8.924316 7.183688 10.815704 3.241567 8.584669 9.203910 2.543859 10.854422 5.751040 10.435221 1.990717 9.989512 7.088973 11.830658 3.552157 9.060539 2.399158 11.452333 10.311097 11.630107 6.539872 6.250230 5.779382 6.455190 4.725117 11.302044 0.000000 C19H16O6 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 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:22,23,17,18,20,21,15,16,11,12,24,25,19,13,14,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s7;s8;s2s7;s3s8;s9;s10;s11;s12;s6s15s16;s13;s14;s11;s12;s4s17s20;s5s18s21;s15;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3440608 0.1306011 0.1035344 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= 16653 NPrTT= 86478 LenC2= 13936 LenP2D= 43635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.61D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1182.99939485966 -1183.00727976247 -0.007884902812 -1182.77051354171 0.236766220768 -1183.05228418677 -0.281770645064 -1183.40560381303 -0.353319626264 -1183.45976097076 -0.054157157723 -1183.47690106221 -0.017140091456 -1183.48055320346 -0.003652141250 -1183.48151577723 -0.000962573770 -1183.48165149865 -0.000135721419 -1183.48167031733 -0.000018818678 -1183.48167307544 -0.000002758112 -1183.48174015160 -0.000067076162 -1183.48174027340 -0.000000121795 -1183.48173945806 0.000000815339 -1183.48174107481 -0.000001616751 -1183.48174113414 -0.000000059325 -1183.48174113680 -0.000000002661 -1183.48174113700 -0.000000000201 -1183.48174113704 -0.000000000040 -1183.48174113701 0.000000000029 -1183.48174114 21 1.177940683681e+03 -6.981806239091e+03 2.511893396282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489374. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 9.48D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 4.01D+02 4.00D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.79D+00 1.05D-01. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.21D-03 3.50D-03. 103 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.66D-07 4.33D-05. 20 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.61D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.37D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 618 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.399 -3.683 289.290 0.945 7.453 137.927 562.962 -8.418 675.412 2.765 -3.715 256.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4894S 2018-03-15T17:46:47.000+01:00 -18.84175 -18.82928 -18.81750 -18.80006 -18.77769 -18.72404 -10.00310 -9.99765 -9.99692 -9.99435 -9.97894 -9.97627 -9.97474 -9.94721 -9.93886 -9.93651 -9.93157 -9.92423 -9.91784 -9.91749 -9.91256 -9.90630 -9.90466 -9.89975 -9.89478 -1.02300 -1.00448 -0.99632 -0.97825 -0.96067 -0.91612 -0.80998 -0.78940 -0.75479 -0.73670 -0.72227 -0.70685 -0.69936 -0.67249 -0.65163 -0.63818 -0.60729 -0.59745 -0.59108 -0.56478 -0.55753 -0.54536 -0.51220 -0.50802 -0.50348 -0.48173 -0.47690 -0.45959 -0.45567 -0.45296 -0.44481 -0.43655 -0.40947 -0.40494 -0.39938 -0.38558 -0.38144 -0.37995 -0.37708 -0.36780 -0.36615 -0.36328 -0.35908 -0.35436 -0.35045 -0.34536 -0.34389 -0.33888 -0.33402 -0.33138 -0.32553 -0.32316 -0.31766 -0.31092 -0.28987 -0.28776 -0.27543 -0.25714 -0.23482 -0.22340 -0.21042 -0.20730 -0.19172 -0.18334 -0.08799 -0.07181 -0.05526 -0.03978 -0.03369 -0.01242 0.00011 0.01390 0.02797 0.04842 0.05572 0.06724 0.08182 0.08391 0.08896 0.09521 0.10864 0.11480 0.12120 0.12645 0.13203 0.13801 0.14116 0.15102 0.15690 0.15999 0.16105 0.16836 0.17457 0.17891 0.18053 0.18806 0.19345 0.20158 0.20849 0.21484 0.22038 0.22515 0.22752 0.23612 0.24064 0.24645 0.25375 0.25560 0.26253 0.27118 0.27363 0.27751 0.28054 0.29565 0.30390 0.30830 0.31561 0.31939 0.32617 0.32710 0.33543 0.34108 0.34422 0.34729 0.35045 0.35516 0.35697 0.36291 0.36594 0.36929 0.37174 0.37771 0.38522 0.39256 0.39843 0.40016 0.40294 0.41075 0.41337 0.41883 0.42408 0.43184 0.43757 0.44278 0.45034 0.45349 0.46341 0.47047 0.47429 0.48756 0.49353 0.50560 0.51095 0.51686 0.52182 0.54881 0.55236 0.55872 0.56588 0.57472 0.59016 0.59423 0.60496 0.61638 0.62410 0.63185 0.64611 0.66836 0.67574 0.68279 0.68583 0.69445 0.70520 0.71273 0.72027 0.72877 0.73858 0.75652 0.77024 0.78039 0.79552 0.79861 0.80814 0.83106 0.83818 0.84840 0.86674 0.87369 0.87833 0.88474 0.90229 0.92208 0.92713 0.94603 0.95571 0.95606 0.96994 0.98416 0.98945 0.99900 1.02591 1.04095 1.04868 1.06244 1.07778 1.08093 1.09834 1.10668 1.11193 1.11759 1.13612 1.14539 1.15823 1.17507 1.18704 1.19270 1.23601 1.26503 1.26723 1.29154 1.31590 1.32487 1.36274 1.37065 1.39188 1.42516 1.67439 1.68645 1.70543 1.72905 1.75424 1.77819 22.23555 22.34961 22.44991 22.49293 22.51045 22.56010 22.57167 22.58563 22.60417 22.62134 22.63426 22.66325 22.67270 22.68452 22.69280 22.70853 22.73242 22.77384 22.78720 41.47885 41.49987 41.50791 41.51564 41.56510 41.58287 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 32 33 34 35 36 37 38 39 40 41 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.339604 -0.470362 -0.499552 -0.430380 -0.423122 -0.255344 0.061392 0.055411 0.243765 0.269534 0.385239 0.382911 0.158370 0.258733 -0.417417 -0.416774 -0.576623 -0.575104 0.189394 -0.571078 -0.599172 -0.839605 -0.822663 0.345671 0.343297 0.266058 0.262077 0.259596 0.265486 0.247283 0.224500 0.237061 0.245588 0.239544 0.246034 0.243019 0.237857 0.470643 0.379838 0.358585 0.359916 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 O O O O O O C C C C C C C C C C C C C C C C C C C -0.339604 0.000281 -0.119714 -0.071795 -0.063206 -0.255344 0.061392 0.055411 0.243765 0.269534 0.385239 0.382911 0.158370 0.258733 -0.151359 -0.154697 -0.317027 -0.309617 0.189394 -0.323795 -0.374672 -0.117413 -0.095754 0.345671 0.343297 0.00000 -1.19163129e+00 -2.68888722e+00 9.64085933e-02 3.32398962e+02 -3.68252731e+00 2.89289932e+02 9.44670728e-01 7.45315993e+00 1.37927446e+02 -9.8247 -2.9611 -0.0007 -0.0006 -0.0005 3.9956 33.3415 34.7420 50.4698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3199 34.7189 50.4587 63.2638 79.5794 107.9985 135.4207 144.4407 166.3484 185.3463 196.2046 203.1225 208.6795 219.4824 224.5670 226.5826 236.1728 282.0146 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