Gaussian 09 GINC-KIMIK2019 CBGUSER 000189411 EM64L-G09RevD.01 17-Oct-2017 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 400.2761191999997 0 1 AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22167.inp" -scrdir="/scratch/" chk=000189411.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 000189411 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 32 19 19 19 19 19 19 14 12 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 0 1 1 1 1 1 1 2 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 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 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 28 28 28 16 28 26 26 26 27 27 27 9 10 11 13 12 14 15 20 18 19 16 29 16 30 17 31 24 26 22 32 23 33 25 34 22 23 27 35 36 25 37 38 39 40 41 1.7523 1.8004 1.3435 1.3453 1.3442 1.3434 1.3444 1.3453 1.3662 1.3605 1.4832 1.4069 1.4859 1.411 1.4032 1.4044 1.4035 1.4034 1.4002 1.0899 1.3937 1.0869 1.4019 1.0947 1.4011 1.5041 1.3967 1.0903 1.3959 1.0926 1.3965 1.0913 1.401 1.4032 1.5042 1.0916 1.0926 1.3983 1.0916 1.0904 1.0968 1.0963 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 16 9 8 8 11 8 8 12 9 9 15 10 10 18 9 9 16 10 10 16 11 11 17 1 1 13 15 15 24 12 12 22 12 12 23 11 11 25 22 22 23 18 18 21 19 19 21 17 17 25 20 20 24 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 39 39 40 1 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 10 11 13 13 12 14 14 15 20 20 18 19 19 16 29 29 16 30 30 17 31 31 13 14 14 24 26 26 22 32 32 23 33 33 25 34 34 23 27 27 21 35 35 21 36 36 25 37 37 24 38 38 3 4 17 4 17 17 6 7 21 7 21 21 39 40 41 40 41 41 106.2318 118.3596 116.3857 122.36 121.2538 116.5076 122.6411 120.851 120.0012 120.0923 119.9052 119.8534 120.181 119.9655 118.2065 120.3601 121.4267 118.0311 119.7679 122.1971 119.6852 119.4355 120.8774 115.2355 124.3705 120.3938 120.4154 118.4456 121.1384 120.1024 120.1837 119.7084 119.9744 119.8448 120.1759 119.9534 120.1337 119.9098 120.2532 121.1722 118.5741 119.7926 119.142 121.0652 119.9045 119.508 120.587 119.5887 121.1149 119.2961 120.4435 119.8659 119.6904 103.3785 103.5152 116.349 103.7764 114.0843 114.2128 103.4964 103.3943 116.4189 103.7668 114.2014 114.0356 112.5121 112.5433 107.1073 109.1074 107.6168 107.707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 16 16 16 10 10 9 9 8 8 13 13 8 8 11 11 8 8 14 14 8 8 12 12 9 9 20 20 9 9 15 15 10 10 19 19 10 10 18 18 9 9 29 29 10 10 30 30 11 11 31 31 15 15 26 26 15 15 15 24 24 24 12 12 32 32 12 12 33 33 11 11 34 34 23 23 27 27 22 22 27 27 22 22 22 23 23 23 17 17 37 37 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 16 16 28 28 28 9 9 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 17 17 17 17 24 24 24 24 26 26 26 26 26 26 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 13 14 39 40 41 11 13 12 14 15 20 15 20 16 29 16 29 18 19 18 19 16 30 16 30 17 31 17 31 25 34 25 34 22 32 22 32 23 33 23 33 1 14 1 14 1 13 1 13 24 26 24 26 25 37 25 37 2 3 4 2 3 4 21 35 21 35 21 36 21 36 24 38 24 38 18 35 18 35 19 36 19 36 5 6 7 5 6 7 20 38 20 38 -178.0041 2.1209 60.4226 -63.3362 178.4791 -179.2349 1.0179 179.3398 -0.8382 -43.1866 136.4076 136.5636 -43.8422 -0.4768 178.5969 179.7881 -1.1382 -132.4126 47.5812 47.7619 -132.2443 0.1233 -179.1664 179.9378 0.6481 -179.2761 1.223 1.1289 -178.372 179.6718 -0.9566 -0.7335 178.6381 -179.308 1.5519 0.6982 -178.4419 179.1621 -1.6404 -0.8442 178.3533 179.8506 -0.2691 0.7872 -179.3324 -179.6941 0.437 -0.4227 179.7084 -0.7915 179.4809 178.702 -1.0256 0.0533 -179.7492 179.7734 -0.0291 -177.2862 -57.0063 62.1378 2.9883 123.2682 -117.5877 0.0583 -179.7852 179.2025 -0.641 0.234 -179.9976 -178.9608 0.8076 -0.0086 179.8373 -179.3816 0.4643 -0.6711 179.1693 179.581 -0.5786 0.5252 -179.2407 -179.7204 0.5137 -1.3043 119.2931 -121.6215 178.9437 -60.4589 58.6264 0.3489 -179.4973 -179.845 0.3088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19701 NPrTT= 102101 LenC2= 14901 LenP2D= 45637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00067 0.00172 0.00447 0.00539 0.01420 0.01564 0.01618 0.01708 0.01760 0.01839 0.01911 0.01947 0.01974 0.02052 0.02066 0.02075 0.02079 0.02088 0.02094 0.02101 0.02104 0.02113 0.02131 0.02143 0.02174 0.02217 0.02250 0.02331 0.02460 0.02583 0.02824 0.09713 0.09906 0.10400 0.10463 0.10654 0.10783 0.12824 0.15178 0.15426 0.15949 0.15991 0.15998 0.16004 0.16012 0.16061 0.16070 0.16088 0.16107 0.16180 0.21166 0.21933 0.22181 0.22880 0.23232 0.23471 0.23576 0.23773 0.23954 0.24265 0.24540 0.24683 0.24828 0.25009 0.25027 0.25077 0.25141 0.25354 0.25561 0.25951 0.26178 0.28419 0.29316 0.31602 0.32034 0.32553 0.33543 0.33827 0.34048 0.34124 0.34355 0.34505 0.34515 0.34561 0.34621 0.34726 0.34761 0.34806 0.34874 0.34983 0.35246 0.36422 0.39889 0.41452 0.41537 0.41755 0.42037 0.43128 0.44164 0.44481 0.45168 0.45329 0.45462 0.45501 0.45838 0.46026 0.46111 0.47175 0.49809 0.50771 0.52763 0.53619 0.55492 0.56228 0.56276 0.58052 RFO step: Lambda=-2.32103563D-08. 1 2 0.00043049 0.00000012 0.00000009 0.00000001 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 A69 A70 A71 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 3.44383 3.54782 2.67960 2.67230 2.69548 2.68056 2.67195 2.69795 2.59073 2.58296 2.82338 2.67622 2.82354 2.68569 2.67958 2.68378 2.68597 2.68502 2.67722 2.06639 2.66860 2.06303 2.66247 2.06568 2.67510 2.83938 2.65891 2.06830 2.65781 2.06551 2.66651 2.06898 2.67345 2.67320 2.83527 2.06796 2.06750 2.66464 2.06776 2.06835 2.08033 2.08050 2.07978 1.79368 2.07923 2.02767 2.12613 2.12929 2.02881 2.13066 2.12357 2.07738 2.13542 2.07036 2.13117 2.08310 2.06889 2.08006 2.11036 2.09261 2.07518 2.09578 2.11197 2.09999 2.06544 2.11770 2.03640 2.17211 2.07468 2.11047 2.08864 2.08342 2.10971 2.10438 2.06870 2.11071 2.06295 2.10952 2.10779 2.10182 2.07324 2.09666 2.08618 2.09982 2.09028 2.09858 2.09418 2.09001 2.09892 2.09423 2.07546 2.10037 2.10725 2.10227 2.09161 2.08927 1.86231 1.84032 1.96594 1.84548 1.97324 1.96623 1.86336 1.83849 1.96741 1.84487 1.97260 1.96664 1.93408 1.93136 1.83395 1.94112 1.90971 1.91048 3.11792 -0.02566 1.09739 -1.06433 -3.12482 -3.13906 -0.01231 -3.13779 -0.01403 0.27027 -2.86365 -2.85645 0.29281 0.02640 -3.09637 -3.13090 0.02951 -2.83563 0.29791 0.32372 -2.82593 0.02559 -3.09193 -3.13479 0.03088 -3.13949 -0.00839 -0.00527 3.12582 3.13838 0.02485 0.00442 -3.10910 -3.13557 0.03673 0.01402 -3.09688 3.13248 -0.00949 -0.01688 3.12434 3.12568 -0.01404 -0.03454 3.10893 3.13289 -0.01074 -0.03301 3.10655 0.00027 -3.10232 -3.13051 0.05009 0.00565 3.13163 3.10834 -0.04886 -2.58865 -0.47569 1.61540 0.59135 2.70430 -1.48779 -0.00266 -3.12543 3.10885 -0.01392 0.00834 -3.14154 -3.13287 0.00044 0.00149 -3.13104 3.11546 -0.01707 -0.00621 3.11661 3.10058 -0.05978 0.00340 -3.12993 -3.10312 0.04674 0.61892 2.73388 -1.45918 -2.55754 -0.44258 1.64755 -0.00650 3.12605 -3.13241 0.00013 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00006 0.00002 0.00005 0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 -0.00010 -0.00010 -0.00011 0.00010 -0.00008 0.00002 -0.00002 0.00001 0.00003 0.00020 0.00021 0.00013 0.00016 -0.00007 -0.00003 -0.00029 -0.00031 -0.00025 -0.00027 0.00008 0.00000 0.00003 -0.00005 -0.00001 0.00007 -0.00002 0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00008 -0.00004 -0.00006 -0.00003 0.00005 0.00007 0.00004 0.00006 -0.00004 -0.00007 -0.00007 -0.00010 -0.00006 -0.00003 0.00002 0.00005 0.00002 0.00003 -0.00006 -0.00005 -0.00003 0.00002 -0.00004 0.00000 0.00115 0.00115 0.00120 0.00117 0.00116 0.00122 0.00004 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00006 0.00006 0.00010 -0.00004 0.00000 -0.00008 -0.00005 0.00014 0.00021 0.00015 0.00018 0.00026 0.00019 0.00005 0.00006 0.00000 0.00002 0.00004 -0.00012 0.00002 -0.00003 0.00007 -0.00010 -0.00006 0.00023 0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00006 -0.00001 0.00005 -0.00001 0.00003 -0.00012 0.00005 0.00005 0.00005 -0.00006 -0.00004 -0.00005 -0.00014 -0.00014 0.00000 0.00000 0.00000 0.00011 -0.00004 0.00010 0.00003 -0.00019 -0.00018 -0.00004 -0.00004 0.00002 0.00004 -0.00013 -0.00012 -0.00059 -0.00054 -0.00052 -0.00047 -0.00001 -0.00012 -0.00008 -0.00019 -0.00002 0.00005 -0.00003 0.00005 0.00002 -0.00006 0.00002 -0.00006 0.00000 -0.00003 -0.00005 -0.00008 -0.00005 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00004 0.00008 -0.00004 0.00000 -0.00005 0.00000 -0.00008 -0.00003 0.00076 0.00076 0.00079 0.00080 0.00080 0.00083 0.00007 0.00001 0.00009 0.00003 0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00007 0.00005 0.00001 -0.00002 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00068 0.00082 0.00074 0.00067 0.00080 0.00072 0.00004 0.00008 -0.00001 0.00003 3.44387 3.54770 2.67962 2.67227 2.69555 2.68046 2.67188 2.69819 2.59077 2.58292 2.82338 2.67619 2.82358 2.68572 2.67960 2.68378 2.68597 2.68502 2.67724 2.06639 2.66858 2.06302 2.66245 2.06567 2.67511 2.83940 2.65892 2.06830 2.65782 2.06551 2.66653 2.06897 2.67345 2.67319 2.83527 2.06796 2.06749 2.66462 2.06777 2.06835 2.08035 2.08051 2.07979 1.79366 2.07920 2.02762 2.12614 2.12933 2.02880 2.13068 2.12356 2.07735 2.13545 2.07036 2.13123 2.08305 2.06888 2.08008 2.11036 2.09259 2.07518 2.09578 2.11197 2.09998 2.06546 2.11770 2.03641 2.17212 2.07466 2.11048 2.08868 2.08337 2.10971 2.10443 2.06865 2.11072 2.06295 2.10951 2.10779 2.10183 2.07323 2.09667 2.08614 2.09985 2.09028 2.09857 2.09419 2.08999 2.09893 2.09424 2.07545 2.10035 2.10727 2.10227 2.09159 2.08929 1.86232 1.84032 1.96591 1.84550 1.97326 1.96622 1.86342 1.83848 1.96746 1.84486 1.97263 1.96653 1.93414 1.93141 1.83400 1.94106 1.90967 1.91043 3.11778 -0.02580 1.09739 -1.06433 -3.12482 -3.13895 -0.01235 -3.13769 -0.01400 0.27009 -2.86383 -2.85649 0.29277 0.02642 -3.09633 -3.13103 0.02940 -2.83621 0.29738 0.32320 -2.82640 0.02558 -3.09205 -3.13488 0.03068 -3.13951 -0.00834 -0.00530 3.12587 3.13839 0.02479 0.00444 -3.10916 -3.13557 0.03670 0.01396 -3.09695 3.13243 -0.00950 -0.01688 3.12438 3.12567 -0.01404 -0.03456 3.10891 3.13289 -0.01074 -0.03290 3.10666 0.00031 -3.10224 -3.13054 0.05009 0.00560 3.13163 3.10826 -0.04889 -2.58788 -0.47493 1.61619 0.59214 2.70510 -1.48696 -0.00259 -3.12543 3.10894 -0.01389 0.00838 -3.14154 -3.13287 0.00039 0.00146 -3.13111 3.11552 -0.01706 -0.00623 3.11665 3.10055 -0.05976 0.00336 -3.12992 -3.10314 0.04677 0.61961 2.73470 -1.45844 -2.55686 -0.44177 1.64827 -0.00645 3.12613 -3.13242 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000008 0.002005 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.666048e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 28 28 28 16 28 26 26 26 27 27 27 9 10 11 13 12 14 15 20 18 19 16 29 16 30 17 31 24 26 22 32 23 33 25 34 22 23 27 35 36 25 37 38 39 40 41 1.8224 1.8774 1.418 1.4141 1.4264 1.4185 1.4139 1.4277 1.371 1.3668 1.4941 1.4162 1.4942 1.4212 1.418 1.4202 1.4214 1.4209 1.4167 1.0935 1.4122 1.0917 1.4089 1.0931 1.4156 1.5025 1.407 1.0945 1.4065 1.093 1.4111 1.0949 1.4147 1.4146 1.5004 1.0943 1.0941 1.4101 1.0942 1.0945 1.1009 1.101 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 16 9 8 8 11 8 8 12 9 9 15 10 10 18 9 9 16 10 10 16 11 11 17 1 1 13 15 15 24 12 12 22 12 12 23 11 11 25 22 22 23 18 18 21 19 19 21 17 17 25 20 20 24 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 39 39 40 1 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 10 11 13 13 12 14 14 15 20 20 18 19 19 16 29 29 16 30 30 17 31 31 13 14 14 24 26 26 22 32 32 23 33 33 25 34 34 23 27 27 21 35 35 21 36 36 25 37 37 24 38 38 3 4 17 4 17 17 6 7 21 7 21 21 39 40 41 40 41 41 102.7705 119.131 116.1768 121.8181 121.9994 116.2421 122.0779 121.6719 119.0249 122.3506 118.6231 122.107 119.3528 118.5386 119.1788 120.9149 119.8975 118.899 120.0794 121.0069 120.3206 118.3411 121.3355 116.677 124.4525 118.8704 120.9211 119.6702 119.3714 120.8774 120.5723 118.5276 120.9349 118.1986 120.8665 120.7675 120.4256 118.7879 120.1295 119.5294 120.3108 119.7642 120.2395 119.9875 119.7485 120.2594 119.9904 118.9151 120.3421 120.7367 120.4511 119.8404 119.7065 106.7027 105.4425 112.6402 105.7383 113.0584 112.6568 106.7628 105.3376 112.7244 105.7032 113.0216 112.6803 110.8148 110.6588 105.0776 111.218 109.4185 109.4624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 16 16 16 10 10 9 9 8 8 13 13 8 8 11 11 8 8 14 14 8 8 12 12 9 9 20 20 9 9 15 15 10 10 19 19 10 10 18 18 9 9 29 29 10 10 30 30 11 11 31 31 15 15 26 26 15 15 15 24 24 24 12 12 32 32 12 12 33 33 11 11 34 34 23 23 27 27 22 22 27 27 22 22 22 23 23 23 17 17 37 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 16 16 28 28 28 9 9 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 17 17 17 17 24 24 24 24 26 26 26 26 26 26 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 13 14 39 40 41 11 13 12 14 15 20 15 20 16 29 16 29 18 19 18 19 16 30 16 30 17 31 17 31 25 34 25 34 22 32 22 32 23 33 23 33 1 14 1 14 1 13 1 13 24 26 24 26 25 37 25 37 2 3 4 2 3 4 21 35 21 35 21 36 21 36 24 38 24 38 18 35 18 35 19 36 19 36 5 6 7 5 6 7 20 38 20 178.6437 -1.4704 62.876 -60.9818 -179.0392 -179.8548 -0.7052 -179.7823 -0.8039 15.4856 -164.0751 -163.6623 16.777 1.5124 -177.409 -179.3875 1.691 -162.4694 17.0693 18.5477 -161.9136 1.4663 -177.1543 -179.6104 1.7691 -179.8793 -0.4808 -0.3021 179.0964 179.8157 1.424 0.2533 -178.1384 -179.6547 2.1043 0.803 -177.438 179.4777 -0.5438 -0.9671 179.0114 179.0882 -0.8042 -1.9792 178.1284 179.5012 -0.6153 -1.8915 177.992 0.0152 -177.7496 -179.365 2.8702 0.3235 179.4291 178.095 -2.7995 -148.3186 -27.2553 92.5555 33.8817 154.945 -85.2442 -0.1523 -179.0741 178.124 -0.7978 0.4777 -179.9971 -179.5003 0.0249 0.0853 -179.3957 178.5029 -0.978 -0.3557 178.5688 177.6502 -3.4252 0.1946 -179.3319 -177.7956 2.6779 35.4617 156.6399 -83.6046 -146.536 -25.3578 94.3976 -0.3722 179.1095 -179.474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.2761191999997 AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.827777 0.000000 8.743000 2.109757 0.000000 9.236766 2.110854 2.116089 0.000000 9.762826 12.414864 11.345417 10.421427 0.000000 10.216420 11.049267 10.068646 8.975314 2.110756 0.000000 9.800630 11.775467 10.465577 9.768170 2.109957 2.116125 0.000000 4.549899 6.521142 5.524562 5.273040 7.358446 6.953661 7.199233 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1.36088 1.39515 1.19169 0.46143 0.47953 0.33446 1.15972 0.83029 0.88254 0.76627 0.92214 1.14208 0.87452 -0.11881 0.30726 0.27838 1.17437 0.81382 0.76780 0.40387 0.89027 0.91123 0.78022 -0.05012 0.06270 0.20821 1.17437 0.81378 0.76614 0.42156 0.89642 0.91123 0.77382 -0.05839 0.09183 0.21111 1.17432 0.81379 0.75752 0.42278 0.88894 0.90718 0.82497 -0.06093 -0.17005 0.05257 1.17434 0.81377 0.75922 0.43259 0.90170 0.90168 0.81005 -0.10745 -0.13611 0.07191 1.17428 0.81394 0.74683 0.54185 0.93582 0.90916 0.80395 0.14476 0.06195 0.19946 1.17426 0.81390 0.74459 0.53868 0.93526 0.90857 0.81223 0.12128 0.00760 0.22697 1.17434 0.81385 0.75125 0.59082 0.90467 0.90057 0.82054 0.14882 0.14182 0.23319 1.17436 0.81388 0.75025 0.62470 0.95936 0.87148 0.78829 -0.03094 -0.03103 0.23446 1.17426 0.81401 0.75386 0.39350 0.92397 0.86177 0.85833 -0.11104 -0.01250 0.08461 1.17435 0.81396 0.75135 0.54943 0.90263 0.91271 0.81636 0.05163 0.22228 0.19647 1.17436 0.81394 0.75366 0.55612 0.92945 0.88661 0.80763 0.14196 0.09185 0.22304 1.17437 0.81396 0.75455 0.55315 0.88727 0.92284 0.81448 0.09010 0.21569 0.17371 1.17426 0.81405 0.75466 0.39761 0.87609 0.90426 0.86215 -0.03947 -0.10421 0.09833 1.17435 0.81400 0.75060 0.56836 0.93196 0.88749 0.80821 0.16016 0.08813 0.20955 1.17436 0.81398 0.75347 0.54780 0.90378 0.91989 0.80271 0.02532 0.20590 0.17599 1.17436 0.81402 0.75284 0.56989 0.90871 0.91142 0.80520 0.17818 0.10917 0.16523 1.17437 0.81410 0.75509 0.51531 0.90171 0.90069 0.82205 0.11148 0.00923 0.20571 1.17463 0.81373 0.82227 0.26610 0.71764 0.91180 0.75095 0.10353 0.11371 0.09553 1.17464 0.81375 0.82392 0.25208 0.87838 0.78273 0.71891 0.11254 0.11048 0.09270 1.17417 0.81437 0.72380 0.81685 0.84794 0.94184 0.95591 0.12797 0.24885 0.24470 0.51366 0.21774 0.51669 0.21777 0.50946 0.21110 0.51751 0.22732 0.51270 0.22323 0.51713 0.22588 0.51347 0.22193 0.51352 0.22441 0.51314 0.21896 0.51701 0.24207 0.50766 0.21833 0.50854 0.22261 0.50335 0.22035 1.3333 -7.9888 0.2121 8.1020 -182.3438 -159.1803 -166.1175 6.6630 11.0423 1.3738 -13.1299 10.0336 3.0964 6.6630 11.0423 1.3738 184.0993 -4.5306 54.6700 -91.3491 -96.5557 84.5770 -13.3530 37.5263 -11.9029 3.7814 -14365.9078 -6321.4110 -825.4266 106.0547 228.1146 24.8291 -114.1042 -47.8811 -317.7909 -3652.9839 -2363.2317 -1230.3905 -124.1303 103.5892 -23.2455 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 0 400.2761191999997 AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.141782 0.000000 9.195237 2.272230 0.000000 9.538067 2.263268 2.264635 0.000000 9.906692 11.574138 9.331821 10.819310 0.000000 10.423540 10.134181 7.920764 9.654867 2.273374 0.000000 9.914595 11.356532 9.229414 11.040274 2.263134 2.265004 0.000000 4.650531 6.309110 4.834177 5.788224 7.356507 6.990262 7.254991 0.000000 4.094480 6.143471 5.117609 5.677120 8.691009 8.358401 8.586046 1.370957 0.000000 4.164409 7.632447 6.019331 7.031687 6.532725 6.528535 6.483769 1.366843 2.360556 0.000000 5.305480 4.838767 4.221140 4.544586 9.657032 9.043276 9.514785 2.432889 1.494067 3.700070 0.000000 5.414229 8.103052 6.207203 7.493082 5.069641 5.076967 5.035602 2.430387 3.701669 1.494150 4.856523 0.000000 2.765233 7.377546 6.502428 6.866011 9.292026 9.246992 9.225295 2.435648 1.416193 2.783054 2.545644 4.276126 0.000000 2.868297 8.699015 7.262776 8.069044 7.249021 7.580861 7.237812 2.439542 2.789057 1.421205 4.281940 2.546018 2.435824 0.000000 6.551466 3.671179 2.818364 3.306709 9.345422 8.478785 9.253923 2.806658 2.509717 4.166148 1.417974 4.978824 3.799648 5.090554 0.000000 1.822398 8.585402 7.469525 7.993363 8.642760 8.900971 8.617468 2.830793 2.443163 2.440047 3.830378 3.825070 1.416722 1.412160 4.941574 0.000000 7.741497 2.430759 2.433467 2.437901 10.474192 9.420645 10.352370 4.208917 3.809175 5.570942 2.452108 6.328139 4.983748 6.477955 1.408917 6.229081 0.000000 5.707929 9.463367 7.499229 8.724090 4.233321 4.849008 4.475743 3.729967 4.892743 2.551522 6.153311 1.421357 5.201911 3.020961 6.333043 4.422188 7.691168 0.000000 6.638890 7.391583 5.369543 6.959857 4.821686 4.216506 4.550749 2.818856 4.181131 2.516466 4.994141 1.420851 5.094292 3.803897 4.757176 4.942569 5.961316 2.443101 0.000000 5.551665 5.043432 5.046562 5.012884 11.044236 10.429697 10.832552 3.736965 2.553434 4.896500 1.420198 6.158906 3.024815 5.212116 2.440700 4.431984 2.809760 7.420446 6.353160 0.000000 8.041995 9.544705 7.380729 8.971950 2.430531 2.430958 2.437477 5.071837 6.425080 4.332663 7.372023 2.838810 7.112491 5.235143 7.124217 6.599510 8.297346 2.440815 2.440005 8.738140 0.000000 7.079735 10.112811 8.014538 9.395493 2.853388 3.703463 3.231340 4.876871 6.136646 3.840096 7.291895 2.460226 6.565843 4.418741 7.283470 5.824065 8.573920 1.407035 2.822609 8.612276 1.414730 0.000000 7.851574 8.199766 6.061538 7.780110 3.674128 2.823179 3.334284 4.218528 5.583624 3.816602 6.340694 2.459979 6.480246 4.988258 5.959519 6.229269 7.058262 2.823304 1.406453 7.708157 1.414599 2.451868 0.000000 7.915982 2.841879 3.699925 3.244604 11.766232 10.760876 11.577393 5.083630 4.345933 6.433389 2.852199 7.379194 5.252538 7.131294 2.457381 6.621149 1.415602 8.740452 7.143669 2.448700 9.534294 9.723536 8.312511 0.000000 6.922866 4.225217 4.839860 4.486092 12.012973 11.206455 11.783373 4.881838 3.843984 6.139091 2.461370 7.294214 4.428894 6.578020 2.821495 5.839052 2.433617 8.609739 7.298466 1.411058 9.717505 9.728097 8.584912 1.410067 0.000000 9.049533 1.417984 1.414121 1.426388 10.474745 9.203939 10.416773 5.121120 5.025500 6.427764 3.824216 6.907788 6.298068 7.506780 2.517631 7.448952 1.502535 8.237437 6.289962 4.311801 8.452554 8.928013 7.164550 2.519521 3.808146 0.000000 9.471990 10.556666 8.352762 10.020879 1.418493 1.413933 1.427695 6.539202 7.900776 5.832206 8.788617 4.338482 8.611781 6.700748 8.438379 8.079322 9.532271 3.810563 3.816391 10.162409 1.500359 2.518904 2.528731 10.813938 11.085958 9.533404 0.000000 1.877427 11.468311 10.244315 10.787796 9.142683 10.013780 9.215808 5.452166 5.326061 4.522862 6.717350 5.368590 4.224476 3.108810 7.814381 2.891099 9.116165 5.191108 6.732187 7.196496 7.583742 6.416535 7.720112 9.476856 8.597950 10.308113 8.886116 0.000000 2.862342 7.539914 6.971817 7.074575 10.376581 10.320289 10.312805 3.422713 2.189187 3.875964 2.789356 5.368562 1.093489 3.429277 4.165312 2.178805 5.138986 6.275464 6.153371 2.734320 8.204040 7.648334 7.547750 5.117882 4.075898 6.553069 9.703321 4.607654 0.000000 3.058789 9.721045 8.190794 9.063110 6.879520 7.499805 6.901422 3.417357 3.879700 2.183327 5.371740 2.772430 3.435570 1.091709 6.142776 2.185035 7.539229 2.716196 4.146791 6.287037 5.079106 4.046452 5.120580 8.219526 7.660948 8.519286 6.461410 2.605044 4.347208 0.000000 6.711855 4.021423 2.509723 3.434508 8.330802 7.434171 8.312614 2.425137 2.683997 3.691177 2.162676 4.233429 4.072475 4.826594 1.093110 4.978155 2.186730 5.571601 3.863909 3.424626 6.162202 6.407093 4.988876 3.453992 3.914443 2.747001 7.437370 7.752474 4.668431 5.804157 0.000000 5.084678 10.132420 8.255706 9.297948 4.869682 5.803287 5.266014 4.102949 5.061220 2.791263 6.438983 2.191047 5.078103 2.730464 6.806839 4.072841 8.199855 1.094497 3.443123 7.613101 3.423638 2.156066 3.917243 9.152459 8.882315 8.869030 4.673779 4.333856 6.092748 2.119940 6.149336 0.000000 6.762815 6.357216 4.401949 6.097387 5.785613 4.876785 5.396258 2.445124 3.712692 2.691210 4.257395 2.163611 4.834535 4.078276 3.874026 4.982162 4.998999 3.426058 1.093022 5.598920 3.437644 3.915436 2.179492 6.188746 6.428635 5.311973 4.705277 7.138158 5.822241 4.651812 3.000215 4.339070 0.000000 4.897015 6.101495 6.113714 6.078511 11.464715 11.006383 11.218107 4.113949 2.792436 5.069655 2.188730 6.450965 2.730097 5.089555 3.439879 4.080519 3.904183 7.619238 6.833670 1.094855 9.156399 8.890338 8.224152 3.430501 2.162810 5.406375 10.615765 6.645791 2.119973 6.109484 4.336459 7.679193 6.182447 0.000000 7.539036 11.176784 9.063025 10.384297 2.554333 4.047211 3.284431 5.849028 7.055162 4.723606 8.269890 3.451298 7.354018 5.080912 8.311361 6.475866 9.615203 2.174432 3.916762 9.569288 2.178663 1.094317 3.442684 10.754202 10.721339 9.972424 2.725550 6.629384 8.415425 4.516689 7.443220 2.480951 5.009532 9.792782 0.000000 8.788587 7.930199 5.785577 7.665497 4.004511 2.491782 3.456902 4.858623 6.188331 4.689562 6.739940 3.450814 7.218107 5.941308 6.167602 7.112077 7.106712 3.917351 2.173918 8.088943 2.178373 3.442578 1.094072 8.401604 8.824103 7.015485 2.741322 8.750785 8.252890 6.150756 5.176564 5.011170 2.518547 8.699964 4.345458 0.000000 8.959426 2.542154 4.044930 3.308157 12.648064 11.533176 12.445441 6.146560 5.440002 7.503707 3.946365 8.399917 6.326703 8.224605 3.447321 7.705002 2.183161 9.769450 8.079599 3.443609 10.447010 10.707896 9.186697 1.094213 2.182369 2.730364 11.677221 10.550413 6.133161 9.312307 4.358728 10.211869 7.090814 4.335263 11.748326 9.188715 0.000000 7.355525 4.884331 5.807582 5.295333 13.062869 12.273295 12.793071 5.854416 4.724889 7.058034 3.449876 8.274175 5.087132 7.364626 3.915961 6.487676 3.427587 9.568399 8.329565 2.173947 10.751326 10.723370 9.629926 2.171614 1.094524 4.688470 12.130970 9.117761 4.537538 8.428700 5.008841 9.785723 7.467901 2.482999 11.703016 9.875897 2.511732 0.000000 2.491084 11.511466 10.226073 10.991393 8.710477 9.541273 8.559874 5.398384 5.429867 4.372296 6.854554 5.061454 4.470513 3.035740 7.906582 3.112354 9.232127 4.843339 6.371199 7.398883 7.121207 5.991511 7.285345 9.645688 8.806325 10.394296 8.376813 1.100865 4.979992 2.368096 7.789631 4.063058 6.817676 6.884796 6.204630 8.299858 10.725681 9.358372 0.000000 2.489032 11.470277 10.108247 10.603275 8.512771 9.522731 8.831405 5.372468 5.404218 4.348474 6.827475 5.042139 4.441514 3.024088 7.801315 3.092834 9.136105 4.691860 6.454431 7.453739 7.117039 5.875583 7.364334 9.614424 8.846030 10.233899 8.388400 1.100953 4.938472 2.400322 7.626838 3.731704 6.960417 7.023376 6.008317 8.427519 10.694590 9.446622 1.816945 0.000000 2.410594 12.402547 11.260577 11.717096 10.070278 11.038646 10.159533 6.499815 6.267999 5.614889 7.601036 6.463381 5.064571 4.196805 8.760073 3.827827 10.023483 6.226799 7.829324 7.948375 8.611404 7.403939 8.798261 10.291016 9.328395 11.260228 9.874657 1.100573 5.271578 3.694942 8.760543 5.321090 8.233609 7.296869 7.530660 9.834098 11.346518 9.758253 1.796881 1.797440 0.000000 0.1506179 0.0845010 0.0557570 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= 294 294 294 294 294 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 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 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= 19701 NPrTT= 102101 LenC2= 14906 LenP2D= 45558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.38D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 290 290 290 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1819.65522639311 -1819.74741868991 -0.092192296800 -1820.05420701820 -0.306788328286 -1820.05950129489 -0.005294276689 -1820.08455587332 -0.025054578436 -1820.08724361628 -0.002687742960 -1820.08744458773 -0.000200971444 -1820.08747573466 -0.000031146936 -1820.08740416665 0.000071568014 -1820.08741685573 -0.000012689085 -1820.08741199127 0.000004864460 -1820.08741839199 -0.000006400719 -1820.08741853833 -0.000000146337 -1820.08741854095 -0.000000002616 -1820.08741854100 -0.000000000051 -1820.08741854106 -0.000000000066 -1820.08741854110 -0.000000000032 -1820.08741854 17 1.814458272844e+03 -9.450148783819e+03 3.233376823788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24579198e-01 -3.14301685e+00 8.34358295e-02 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 9 9 9 9 9 9 7 6 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 0.030325387 -0.025241596 -0.004022086 0.065807115 0.014995742 0.025287203 -0.008467078 -0.013640743 -0.072801857 -0.058701703 0.033728126 0.031721675 -0.039731291 -0.047013193 0.037484182 0.023659638 0.062002388 0.034266990 -0.014156056 0.009063883 -0.072766130 0.000018091 0.008118912 -0.002321478 -0.000287452 0.001943365 -0.000234661 -0.000307907 0.003152557 -0.000265014 -0.008213286 -0.004844578 -0.002710191 0.010096270 -0.008444040 -0.000333976 0.007453474 0.009386140 0.005823541 -0.008983580 0.007033159 0.003974277 -0.005978793 0.005474546 -0.003573006 -0.002217507 -0.000403904 0.000578713 0.001705366 0.005707129 -0.001606297 -0.001829175 -0.005530357 0.000101656 0.005515488 0.006881834 -0.002730632 0.002116803 -0.007017409 0.000879433 -0.008729249 0.001569589 0.002432381 -0.008876624 -0.004297986 0.005505465 0.000754618 0.009490252 -0.004866560 0.009785542 0.005962578 0.002548603 0.007257552 -0.004499881 0.006145922 0.000037236 -0.032646528 0.014213597 0.029032853 -0.021454753 0.000340015 -0.024405163 -0.008128786 -0.005595943 0.002200544 -0.001597225 -0.000969669 -0.003395890 -0.001697912 -0.001462645 -0.000193833 -0.000737005 0.000244078 0.000645310 -0.002683688 0.001532432 0.001032197 -0.000679223 -0.000053178 -0.000932225 -0.002437277 0.001063306 -0.003002884 0.001489683 0.000566045 -0.001229195 0.001501931 -0.000637809 0.000849716 0.002922228 -0.000969801 0.002120866 -0.000765014 0.001873377 -0.000967385 0.002635544 -0.003054124 -0.002117045 0.000410421 0.003945814 0.002309259 0.000291090 0.000446354 0.072801857 0.017852800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1820.13375041230 -1820.13378330299 -0.000032890694 -1820.13378300591 0.000000297081 -1820.13378355403 -0.000000548114 -1820.13378356735 -0.000000013329 -1820.13378359061 -0.000000023259 -1820.13378359070 -0.000000000084 -1820.13378359079 -0.000000000098 -1820.13378359084 -0.000000000042 -1820.13378359 9 1.812514836962e+03 -9.399858779145e+03 3.209561176880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.121753 -24.306082 -24.305298 -24.304546 -24.304344 -24.298191 -24.297887 -14.015977 -10.153456 -10.153005 -9.978678 -9.975441 -9.974809 -9.953785 -9.953641 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0.032324 0.041747 0.042915 0.051102 0.059894 0.076063 0.079951 0.081615 0.097615 0.106549 0.107862 0.114526 0.122131 0.127076 0.132732 0.135478 0.142034 0.146500 0.156913 0.159621 0.166183 0.168645 0.175557 0.185726 0.193460 0.194709 0.205480 0.208029 0.213631 0.222649 0.224901 0.225968 0.232298 0.240660 0.244938 0.245718 0.247849 0.257466 0.268982 0.272096 0.272962 0.279832 0.287275 0.289018 0.292559 0.296206 0.302461 0.304626 0.311226 0.315290 0.320482 0.328243 0.331368 0.337215 0.342121 0.348020 0.351236 0.361868 0.365078 0.367582 0.372537 0.376776 0.381785 0.384636 0.386980 0.390930 0.393653 0.401495 0.402047 0.407360 0.408659 0.413928 0.417992 0.422119 0.434588 0.444316 0.447423 0.461119 0.466445 0.469690 0.479242 0.486747 0.494234 0.505361 0.529770 0.543037 0.556035 0.561617 0.573205 0.586603 0.587507 0.599727 0.606533 0.612343 0.622806 0.633955 0.642121 0.648630 0.660280 0.669949 0.683022 0.698990 0.717185 0.720265 0.744962 0.753877 0.759189 0.770603 0.778291 0.785159 0.790082 0.804477 0.818709 0.831201 0.858357 0.865501 0.873324 0.892881 0.900862 0.915042 0.924326 0.933653 0.935959 0.942801 0.952925 0.956904 0.963111 0.973135 0.998462 1.005101 1.007667 1.022625 1.024675 1.031676 1.042573 1.045267 1.054686 1.071616 1.081017 1.087421 1.092895 1.097558 1.109441 1.124383 1.128830 1.146339 1.159981 1.177674 1.185141 1.200931 1.207727 1.233731 1.250886 1.256801 1.318007 1.337078 1.366328 1.410529 1.448422 1.463919 1.482236 1.791413 1.799663 1.845103 1.846874 2.172527 2.178748 5.095205 5.113686 5.206605 7.441500 22.204181 22.312211 22.388246 22.416888 22.443959 22.507382 22.511483 22.528578 22.540261 22.550316 22.595956 22.610078 22.658066 22.674049 22.697533 22.707470 22.708476 22.742539 22.767398 22.772191 31.548339 52.907224 52.910194 52.929869 52.930612 53.058012 53.059304 191.700242 121.096054 37.166687 37.166689 37.166822 37.166799 37.167205 37.167170 22.044839 15.964874 15.964802 15.954855 15.953837 15.954184 15.953404 15.952980 15.956363 15.953628 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97820 1.00722 1.08373 0.86060 1.79364 1.79042 1.81099 0.21148 0.21212 0.20917 0.64088 0.59776 0.85715 0.46126 0.36292 0.93290 1.13103 0.86124 1.03032 0.91265 1.25457 1.29491 1.36008 0.41839 0.43037 0.47272 1.13102 0.86124 1.03038 0.91303 1.15441 1.36005 1.39599 0.35764 0.46738 0.49287 1.13104 0.86124 1.03129 0.91341 1.39929 1.41574 1.08940 0.50150 0.50051 0.32127 1.13103 0.86124 1.03023 0.91333 1.25079 1.38557 1.27290 0.40238 0.49250 0.42699 1.13103 0.86124 1.03061 0.91182 1.40906 1.10256 1.39883 0.49620 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0.22445 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 S F F F F F F N C 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 0.221159 -0.166288 -0.164004 -0.164692 -0.166968 -0.162802 -0.166173 -0.092843 0.059275 0.030302 0.371232 0.364782 -0.290383 -0.249376 -0.482831 -0.163067 0.293358 -0.361746 -0.359959 -0.369587 0.291176 -0.353310 -0.353205 -0.344265 -0.227214 0.242775 0.250183 -0.858055 0.241417 0.239791 0.304330 0.226533 0.284525 0.232041 0.261133 0.266299 0.266476 0.238843 0.270562 0.269429 0.271148 0.00000 7.93395161e-01 -3.25059823e+00 -4.72773720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0166 -8.2622 -1.2017 8.5892 -173.6251 -158.6607 -175.7069 9.5326 -8.1424 -1.9187 -4.2942 10.6702 -6.3760 9.5326 -8.1424 -1.9187 241.4959 -24.9598 9.5068 -90.6037 -106.8694 2.9524 -20.4274 46.2889 -24.0913 -17.4096 -13163.5923 -7005.5870 -650.2131 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AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189411 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H13F6NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.2761191999997 0 1 AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23723.inp" -scrdir="/scratch/" chk=000189411-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 000189411 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 32 19 19 19 19 19 19 14 12 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 0 1 1 1 1 1 1 2 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 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| 0.000099 0.000035 0.157852 0.027041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.574176e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2557.6489680106 314 736 314 105 105 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 0 400.2761191999997 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4.422189 7.691168 0.000000 6.638890 7.391583 5.369542 6.959857 4.821686 4.216505 4.550749 2.818856 4.181131 2.516467 4.994141 1.420851 5.094292 3.803897 4.757177 4.942570 5.961316 2.443101 0.000000 5.551665 5.043433 5.046562 5.012884 11.044236 10.429697 10.832553 3.736966 2.553433 4.896500 1.420198 6.158906 3.024814 5.212117 2.440700 4.431984 2.809760 7.420446 6.353160 0.000000 8.041995 9.544705 7.380729 8.971950 2.430530 2.430958 2.437477 5.071836 6.425080 4.332663 7.372024 2.838811 7.112492 5.235143 7.124217 6.599510 8.297347 2.440814 2.440005 8.738141 0.000000 7.079734 10.112810 8.014538 9.395492 2.853389 3.703463 3.231341 4.876870 6.136646 3.840096 7.291895 2.460226 6.565843 4.418740 7.283470 5.824065 8.573920 1.407034 2.822609 8.612276 1.414730 0.000000 7.851573 8.199766 6.061538 7.780110 3.674129 2.823179 3.334285 4.218527 5.583624 3.816602 6.340694 2.459978 6.480246 4.988258 5.959519 6.229269 7.058262 2.823303 1.406452 7.708157 1.414599 2.451868 0.000000 7.915983 2.841879 3.699925 3.244604 11.766233 10.760877 11.577394 5.083630 4.345933 6.433390 2.852199 7.379194 5.252538 7.131294 2.457381 6.621149 1.415602 8.740453 7.143670 2.448700 9.534295 9.723536 8.312511 0.000000 6.922866 4.225218 4.839860 4.486092 12.012973 11.206455 11.783374 4.881839 3.843984 6.139092 2.461370 7.294214 4.428894 6.578020 2.821495 5.839052 2.433617 8.609739 7.298467 1.411058 9.717505 9.728097 8.584911 1.410067 0.000000 9.049533 1.417984 1.414121 1.426388 10.474746 9.203939 10.416774 5.121120 5.025499 6.427764 3.824216 6.907787 6.298068 7.506780 2.517631 7.448952 1.502535 8.237437 6.289961 4.311801 8.452554 8.928013 7.164550 2.519521 3.808146 0.000000 9.471989 10.556665 8.352762 10.020878 1.418493 1.413933 1.427696 6.539201 7.900776 5.832206 8.788617 4.338482 8.611781 6.700748 8.438379 8.079322 9.532271 3.810562 3.816390 10.162409 1.500358 2.518903 2.528731 10.813938 11.085958 9.533404 0.000000 1.877426 11.468311 10.244315 10.787796 9.142683 10.013780 9.215808 5.452165 5.326061 4.522861 6.717350 5.368589 4.224476 3.108810 7.814381 2.891098 9.116165 5.191108 6.732187 7.196496 7.583742 6.416535 7.720111 9.476856 8.597949 10.308113 8.886116 0.000000 2.862342 7.539915 6.971817 7.074575 10.376581 10.320289 10.312805 3.422714 2.189188 3.875965 2.789357 5.368562 1.093489 3.429278 4.165313 2.178805 5.138986 6.275465 6.153372 2.734320 8.204040 7.648335 7.547750 5.117882 4.075898 6.553069 9.703321 4.607654 0.000000 3.058788 9.721045 8.190795 9.063110 6.879520 7.499805 6.901422 3.417358 3.879700 2.183327 5.371740 2.772431 3.435571 1.091709 6.142777 2.185036 7.539230 2.716197 4.146792 6.287037 5.079106 4.046452 5.120580 8.219527 7.660948 8.519286 6.461410 2.605043 4.347209 0.000000 6.711855 4.021423 2.509723 3.434508 8.330802 7.434171 8.312615 2.425137 2.683996 3.691177 2.162677 4.233428 4.072475 4.826594 1.093110 4.978156 2.186731 5.571601 3.863908 3.424627 6.162202 6.407092 4.988875 3.453992 3.914444 2.747001 7.437369 7.752474 4.668432 5.804157 0.000000 5.084677 10.132420 8.255706 9.297948 4.869682 5.803287 5.266014 4.102949 5.061220 2.791263 6.438984 2.191047 5.078103 2.730464 6.806839 4.072842 8.199855 1.094497 3.443123 7.613101 3.423638 2.156066 3.917243 9.152459 8.882315 8.869030 4.673779 4.333856 6.092748 2.119940 6.149336 0.000000 6.762814 6.357216 4.401949 6.097386 5.785613 4.876785 5.396258 2.445123 3.712691 2.691210 4.257395 2.163610 4.834535 4.078275 3.874026 4.982163 4.998999 3.426058 1.093022 5.598920 3.437645 3.915435 2.179492 6.188747 6.428635 5.311972 4.705277 7.138158 5.822241 4.651812 3.000214 4.339070 0.000000 4.897016 6.101495 6.113714 6.078510 11.464716 11.006383 11.218108 4.113949 2.792436 5.069655 2.188730 6.450965 2.730096 5.089556 3.439879 4.080519 3.904183 7.619239 6.833670 1.094855 9.156399 8.890338 8.224151 3.430501 2.162810 5.406375 10.615765 6.645791 2.119973 6.109484 4.336459 7.679193 6.182447 0.000000 7.539036 11.176784 9.063025 10.384297 2.554332 4.047210 3.284431 5.849027 7.055162 4.723606 8.269891 3.451299 7.354019 5.080912 8.311361 6.475867 9.615204 2.174432 3.916763 9.569289 2.178662 1.094318 3.442684 10.754202 10.721339 9.972424 2.725549 6.629384 8.415426 4.516690 7.443219 2.480951 5.009531 9.792783 0.000000 8.788587 7.930199 5.785577 7.665497 4.004512 2.491782 3.456903 4.858622 6.188331 4.689562 6.739940 3.450814 7.218107 5.941308 6.167602 7.112078 7.106712 3.917351 2.173917 8.088943 2.178373 3.442577 1.094073 8.401604 8.824104 7.015485 2.741321 8.750785 8.252890 6.150756 5.176563 5.011169 2.518547 8.699964 4.345458 0.000000 8.959426 2.542154 4.044929 3.308156 12.648064 11.533175 12.445441 6.146560 5.440002 7.503707 3.946365 8.399916 6.326703 8.224605 3.447321 7.705002 2.183161 9.769449 8.079599 3.443609 10.447010 10.707895 9.186697 1.094212 2.182369 2.730364 11.677220 10.550413 6.133161 9.312308 4.358728 10.211869 7.090814 4.335263 11.748326 9.188715 0.000000 7.355526 4.884331 5.807583 5.295333 13.062869 12.273295 12.793072 5.854417 4.724889 7.058034 3.449876 8.274175 5.087132 7.364627 3.915961 6.487676 3.427587 9.568399 8.329565 2.173947 10.751327 10.723370 9.629926 2.171614 1.094524 4.688470 12.130970 9.117761 4.537538 8.428701 5.008842 9.785723 7.467902 2.482999 11.703017 9.875897 2.511732 0.000000 2.491084 11.511467 10.226074 10.991393 8.710477 9.541273 8.559874 5.398385 5.429868 4.372296 6.854554 5.061455 4.470514 3.035741 7.906583 3.112355 9.232128 4.843340 6.371200 7.398884 7.121208 5.991511 7.285345 9.645689 8.806326 10.394297 8.376813 1.100865 4.979992 2.368096 7.789631 4.063058 6.817677 6.884797 6.204630 8.299858 10.725681 9.358373 0.000000 2.489032 11.470276 10.108247 10.603274 8.512771 9.522730 8.831405 5.372468 5.404218 4.348474 6.827475 5.042139 4.441514 3.024088 7.801315 3.092834 9.136105 4.691860 6.454432 7.453739 7.117039 5.875583 7.364333 9.614424 8.846030 10.233898 8.388400 1.100953 4.938473 2.400322 7.626838 3.731704 6.960417 7.023377 6.008317 8.427519 10.694590 9.446622 1.816946 0.000000 2.410594 12.402547 11.260577 11.717095 10.070278 11.038645 10.159533 6.499815 6.268000 5.614889 7.601036 6.463380 5.064572 4.196805 8.760073 3.827827 10.023484 6.226799 7.829324 7.948376 8.611404 7.403939 8.798260 10.291016 9.328395 11.260228 9.874657 1.100573 5.271578 3.694942 8.760543 5.321089 8.233609 7.296869 7.530660 9.834098 11.346518 9.758254 1.796881 1.797440 0.000000 C20H13F6NS 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 0 400.2761191999997 AuxInfo=1/0/N:28,25,20,24,18,19,22,23,15,14,13,12,11,21,17,16,10,9,27,26,5,6,7,2,3,4,8,1/E:(5,6)(7,8)(21,22,23)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s11;s1s13s14;s15;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s2s3s4s17;s5s6s7s21;s1;s13;s14;s15;s18;s19;s20;s22;s23;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1506179 0.0845010 0.0557570 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= 19701 NPrTT= 102101 LenC2= 14906 LenP2D= 45558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.38D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 290 290 292 294 294 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1819.69083628140 -1819.72897972157 -0.038143440170 -1820.09600184028 -0.367022118710 -1820.10412245039 -0.008120610117 -1820.12967321935 -0.025550768962 -1820.13324564346 -0.003572424108 -1820.13357864220 -0.000332998741 -1820.13361947715 -0.000040834946 -1820.13362597560 -0.000006498447 -1820.13375888361 -0.000132908017 -1820.13377236533 -0.000013481720 -1820.13377003838 0.000002326951 -1820.13377274283 -0.000002704443 -1820.13377275300 -0.000000010178 -1820.13377275396 -0.000000000959 -1820.13377275408 -0.000000000118 -1820.13377275406 0.000000000022 -1820.13377275 17 1.812514731420e+03 -9.399858386829e+03 3.209560914643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 939524096 MDV= 939320947 LenX= 939320947 LenY= 939221910 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.87D+02 1.39D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.09D+02 2.28D+00. 123 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 8.65D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 6.74D-04 2.81D-03. 109 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.07D-07 3.14D-05. 24 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.16D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.31D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 628 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.478 1.658 329.443 18.940 8.349 117.109 641.107 -2.999 635.625 49.229 22.748 199.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5766.500S 2017-10-17T16:50:21.000+02:00 -88.12176 -24.30608 -24.30530 -24.30455 -24.30433 -24.29819 -24.29789 -14.01597 -10.15346 -10.15300 -9.97868 -9.97544 -9.97481 -9.95379 -9.95363 -9.95103 -9.94723 -9.94635 -9.94071 -9.94057 -9.94024 -9.94001 -9.93807 -9.93737 -9.93713 -9.93589 -9.93427 -9.92802 -7.72287 -5.74630 -5.74082 -5.73209 -1.18723 -1.18700 -1.11412 -1.11359 -1.10576 -1.10570 -0.89441 -0.81860 -0.81373 -0.78846 -0.76188 -0.73818 -0.72441 -0.72095 -0.70652 -0.69594 -0.65173 -0.64378 -0.63601 -0.60973 -0.59310 -0.58135 -0.57429 -0.55705 -0.54535 -0.51919 -0.51611 -0.51474 -0.51369 -0.51346 -0.50871 -0.48123 -0.47650 -0.46742 -0.45786 -0.43247 -0.42843 -0.42318 -0.42203 -0.41545 -0.41384 -0.40776 -0.40228 -0.39349 -0.38919 -0.38883 -0.38798 -0.38753 -0.38391 -0.37166 -0.36902 -0.36554 -0.36425 -0.36206 -0.35771 -0.35654 -0.35175 -0.34430 -0.34293 -0.34261 -0.33775 -0.33406 -0.33102 -0.32681 -0.31441 -0.30849 -0.29637 -0.26021 -0.25661 -0.25100 -0.23234 -0.22940 -0.22077 -0.10859 -0.10022 -0.07940 -0.06482 -0.05286 -0.03497 -0.02520 0.00115 0.02552 0.03115 0.03232 0.04174 0.04291 0.05110 0.05989 0.07606 0.07994 0.08161 0.09762 0.10654 0.10786 0.11452 0.12213 0.12707 0.13273 0.13548 0.14204 0.14649 0.15691 0.15962 0.16618 0.16862 0.17555 0.18573 0.19346 0.19471 0.20548 0.20802 0.21363 0.22265 0.22490 0.22596 0.23225 0.24061 0.24490 0.24568 0.24785 0.25742 0.26898 0.27207 0.27296 0.27983 0.28725 0.28901 0.29256 0.29621 0.30246 0.30464 0.31122 0.31526 0.32047 0.32824 0.33138 0.33718 0.34209 0.34806 0.35120 0.36185 0.36505 0.36761 0.37251 0.37676 0.38179 0.38461 0.38698 0.39093 0.39364 0.40150 0.40205 0.40734 0.40865 0.41392 0.41797 0.42210 0.43458 0.44429 0.44742 0.46112 0.46642 0.46968 0.47926 0.48672 0.49421 0.50535 0.52977 0.54305 0.55604 0.56161 0.57318 0.58662 0.58749 0.59974 0.60654 0.61235 0.62282 0.63399 0.64220 0.64866 0.66028 0.66998 0.68300 0.69901 0.71724 0.72028 0.74496 0.75387 0.75918 0.77061 0.77829 0.78517 0.79010 0.80448 0.81870 0.83119 0.85836 0.86551 0.87333 0.89287 0.90083 0.91505 0.92431 0.93365 0.93597 0.94279 0.95294 0.95691 0.96310 0.97315 0.99844 1.00508 1.00766 1.02262 1.02463 1.03170 1.04258 1.04527 1.05469 1.07159 1.08102 1.08742 1.09290 1.09750 1.10940 1.12442 1.12882 1.14635 1.15998 1.17768 1.18513 1.20094 1.20769 1.23373 1.25083 1.25677 1.31800 1.33705 1.36632 1.41050 1.44845 1.46392 1.48230 1.79139 1.79965 1.84507 1.84685 2.17250 2.17870 5.09520 5.11367 5.20660 7.44150 22.20418 22.31221 22.38825 22.41689 22.44396 22.50738 22.51148 22.52858 22.54026 22.55031 22.59595 22.61008 22.65806 22.67405 22.69753 22.70746 22.70847 22.74254 22.76740 22.77219 31.54835 52.90722 52.91019 52.92987 52.93061 53.05801 53.05930 191.70024 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 S F F F F F F N C 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 0.221214 -0.166287 -0.163975 -0.164699 -0.166971 -0.162795 -0.166152 -0.092868 0.059245 0.030291 0.371082 0.364695 -0.290284 -0.249348 -0.482549 -0.163168 0.293412 -0.361723 -0.359882 -0.369402 0.291057 -0.353327 -0.353219 -0.344279 -0.227331 0.242666 0.250254 -0.858077 0.241382 0.239805 0.304289 0.226549 0.284501 0.231946 0.261155 0.266311 0.266450 0.238869 0.270575 0.269434 0.271156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F F F F F N C C C C C C C C C C C C C C C C C C C C 0.221214 -0.166287 -0.163975 -0.164699 -0.166971 -0.162795 -0.166152 -0.092868 0.059245 0.030291 0.371082 0.364695 -0.048903 -0.009543 -0.178261 -0.163168 0.293412 -0.135174 -0.075381 -0.137456 0.291057 -0.092172 -0.086908 -0.077829 0.011538 0.242666 0.250254 -0.046913 0.00000 -6.59324143e-01 3.30786001e+00 -2.06045464e-01 3.61477562e+02 1.65810355e+00 3.29442517e+02 1.89401975e+01 8.34880922e+00 1.17108659e+02 -4.0546 -2.4153 -0.0018 -0.0015 -0.0014 3.7840 6.4807 10.5911 13.9629 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 6.1795 10.4426 13.9512 29.7539 35.7697 39.8797 46.4979 74.4827 84.5642 118.0388 123.1889 127.7155 156.5332 175.4569 193.1798 211.1135 216.4838 219.9742 235.5610 250.0438 301.6937 304.0374 330.1777 350.1997 357.7657 366.2656 372.4538 403.0813 414.7182 426.5178 443.4338 455.5556 462.7045 510.2741 522.5904 542.0342 558.4518 562.0259 604.8966 608.9194 616.7318 630.4683 639.2203 666.1224 668.1159 700.8807 707.0149 720.5638 737.4377 752.7557 795.1287 814.0920 841.9053 849.9670 854.5484 874.1121 879.4621 929.3832 952.4733 956.1695 967.3151 968.3207 980.3677 988.3318 989.6174 991.0503 991.5216 991.8013 1001.2357 1016.6717 1021.2804 1025.0972 1034.5720 1061.5769 1106.3257 1119.7052 1123.4703 1135.9764 1191.9530 1199.4150 1230.7204 1278.3576 1283.0493 1300.9715 1306.1433 1314.6131 1324.9261 1346.9082 1356.6411 1378.9222 1397.7431 1401.0995 1417.8383 1446.0811 1454.8674 1462.4163 1482.1988 1510.0247 1535.7075 1561.3414 1582.3105 1597.8005 1618.0637 1624.7773 3010.8760 3130.5522 3138.7333 3140.9220 3144.6616 3156.1439 3161.0695 3161.3075 3168.1629 3174.2657 3176.2124 3177.8815 3181.5321 17.8009 13.3383 8.2472 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