Gaussian 09 GINC-KIMIK2025 CBGUSER 000004501 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.22899999999976 1 1 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16112.inp" -scrdir="/scratch/" chk=000004501.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004501 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 16 16 16 16 14 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 20 20 21 21 21 22 24 24 25 25 25 26 26 26 17 24 19 24 22 25 23 26 6 12 21 7 8 9 13 10 14 11 18 15 16 12 20 27 15 28 17 29 30 19 31 19 22 32 23 33 34 35 36 23 37 38 39 40 41 42 43 44 1.3611 1.442 1.36 1.4422 1.3626 1.4261 1.3612 1.4268 1.3497 1.335 1.4621 1.4243 1.4305 1.436 1.409 1.4257 1.4185 1.4102 1.4186 1.3949 1.4069 1.385 1.4051 1.087 1.3956 1.087 1.3815 1.0668 1.0887 1.3765 1.0865 1.3685 1.398 1.0874 1.3909 1.089 1.0938 1.0937 1.0972 1.387 1.0961 1.0962 1.0946 1.0934 1.0946 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 19 22 23 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 15 9 9 12 5 5 11 7 7 15 8 8 17 10 10 13 10 10 19 1 1 14 9 9 22 2 2 16 11 11 23 5 5 5 34 34 35 3 3 18 4 4 20 1 1 1 2 2 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 24 25 26 12 21 21 7 8 8 9 13 13 10 14 14 11 18 18 15 16 16 12 20 20 11 27 27 15 28 28 17 29 29 13 30 30 19 31 31 14 19 19 22 32 32 16 17 17 23 33 33 34 35 36 35 36 36 18 23 23 20 22 22 2 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 100.9387 100.9116 117.0208 117.0683 124.2759 127.4001 108.3239 117.6087 120.4304 121.9609 119.4713 116.8731 123.6556 118.4555 123.9151 117.6294 118.6783 124.8017 116.52 119.5435 121.0778 119.3787 118.7599 121.1573 120.0828 121.2059 119.5298 119.2643 122.0852 121.2965 116.6184 119.6202 131.169 109.2108 121.0819 120.6342 118.2839 118.6365 121.3511 120.0124 125.8977 112.4024 121.6999 122.09 120.6696 117.2403 126.1374 112.5264 121.3362 120.7086 120.2684 119.023 108.7332 108.7224 113.0784 119.5174 103.347 103.3791 119.4155 120.5884 119.9961 119.6662 120.8058 119.528 113.2208 108.701 108.6914 108.6982 108.6981 108.7469 110.6191 108.2552 110.5048 108.6387 110.091 108.6683 108.2483 110.4955 110.6051 108.6679 108.6535 110.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 24 24 17 17 17 24 24 19 19 19 25 25 22 22 22 26 26 23 23 23 12 12 21 21 6 6 21 21 6 6 6 12 12 12 5 5 8 8 5 5 7 7 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 18 18 7 7 11 11 8 8 16 16 8 8 15 15 9 9 20 20 9 9 12 12 7 7 28 28 8 8 29 29 10 10 31 31 1 1 14 14 9 9 32 32 11 11 33 33 3 3 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 17 17 24 24 24 19 19 24 24 24 22 22 25 25 25 23 23 26 26 26 6 6 6 6 12 12 12 12 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 18 18 18 18 15 15 15 15 16 16 16 16 12 12 12 12 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 14 19 2 37 38 16 17 1 37 38 18 23 39 40 41 20 22 42 43 44 7 8 7 8 11 27 11 27 34 35 36 34 35 36 9 13 9 13 10 14 10 14 11 18 11 18 15 28 15 28 15 16 15 16 17 29 17 29 12 20 12 20 22 32 22 32 13 30 13 30 19 31 19 31 5 27 5 27 23 33 23 33 10 30 10 30 1 19 1 19 2 17 2 17 2 16 2 16 3 23 3 23 4 22 4 22 4 20 4 20 179.987 0.0338 -0.0103 -120.9084 120.881 179.9939 0.0372 -0.016 120.8838 -120.9034 -90.0194 90.0013 -60.7751 -179.7011 61.4036 -89.9934 90.0031 -179.6548 61.4601 -60.7233 0.003 -179.9936 179.9258 -0.0709 -0.023 -179.984 -179.9584 0.0806 -65.6894 65.9355 -179.8606 114.2434 -114.1317 0.0722 0.0117 -179.9837 -179.9917 0.0129 179.9776 -0.0104 -0.019 179.9931 -0.0069 179.9891 179.9881 -0.0159 -0.0022 -179.9963 -179.9974 0.0086 0.0141 -179.9986 -179.9972 -0.0099 -179.9877 -0.0681 0.0242 179.9439 -0.012 179.9708 179.9918 -0.0255 -179.9542 0.0921 0.0418 -179.9119 -0.004 179.9916 -179.9915 0.0041 0.0081 -179.9883 179.9954 -0.001 0.0269 179.988 -179.9561 0.005 0.0031 -179.9384 179.9856 0.0442 -0.0021 -179.9978 179.9922 -0.0035 -179.9871 -0.038 0.077 -179.9739 -179.974 -0.0209 0.0224 179.9755 -0.049 179.992 179.9956 0.0366 179.985 -0.0355 -0.0598 179.9197 -179.9986 0.0048 -0.0564 179.947 -0.0063 179.9903 -179.9856 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15023 LenP2D= 47251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.61D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00321 0.00367 0.00929 0.01170 0.01337 0.01823 0.01847 0.01886 0.01910 0.01935 0.01955 0.01977 0.02002 0.02019 0.02051 0.02077 0.02103 0.02117 0.02133 0.02150 0.02153 0.02188 0.02194 0.02236 0.02265 0.02331 0.02370 0.02385 0.02444 0.02610 0.03299 0.04819 0.07299 0.07654 0.07800 0.09823 0.10206 0.10398 0.10812 0.10979 0.11524 0.11798 0.13925 0.15258 0.15707 0.15811 0.15938 0.15969 0.15985 0.15997 0.16020 0.16057 0.16120 0.16155 0.16272 0.16386 0.16577 0.17008 0.22163 0.22570 0.22997 0.23358 0.23586 0.23864 0.23907 0.24131 0.24383 0.24531 0.24734 0.24856 0.24936 0.25008 0.25119 0.25473 0.26663 0.32396 0.33818 0.34060 0.34091 0.34119 0.34229 0.34264 0.34308 0.34393 0.34460 0.34478 0.34565 0.34871 0.34943 0.34962 0.35142 0.35145 0.35172 0.35238 0.35716 0.36992 0.37568 0.37838 0.38335 0.38655 0.39446 0.39951 0.40488 0.40847 0.41819 0.42176 0.42489 0.43365 0.43860 0.44812 0.44976 0.46158 0.46299 0.47144 0.47437 0.48056 0.48700 0.49469 0.49819 0.50401 0.52328 0.52825 0.54204 0.57383 0.95474 RFO step: Lambda=-1.37997073D-07. 1 2 3 0.00092524 0.00000111 0.00000000 0.00000048 0.00000005 0.00000005 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 R44 R45 R46 R47 R48 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.64811 2.82469 2.64410 2.81971 2.61666 2.82486 2.64340 2.82077 2.69767 2.57351 2.83478 2.72283 2.74941 2.75149 2.71011 2.75087 2.72664 2.73173 2.68049 2.71080 2.71425 2.66369 2.70403 2.06553 2.61482 2.06283 2.61697 2.05532 2.06892 2.61274 2.06463 2.69293 2.65827 2.06342 2.63099 2.06896 2.08186 2.07416 2.07969 2.74756 2.08131 2.08100 2.08103 2.07592 2.08534 2.07625 2.08672 2.08683 1.85265 1.85438 2.08137 2.01742 2.11756 2.14662 2.00947 2.04164 2.13483 2.10670 2.10751 2.06594 2.10973 2.04905 2.17050 2.06207 2.06309 2.16560 2.05446 2.08792 2.11981 2.07368 2.06347 2.10766 2.11102 2.14953 2.02864 2.10396 2.11634 2.08705 2.07964 2.06653 2.14698 2.06716 2.11713 2.06960 2.09504 2.05737 2.10146 2.12386 2.21556 1.92503 2.14239 2.12024 2.13330 2.02937 2.24126 1.92707 2.11370 2.10464 2.11068 2.06751 1.94346 1.91795 1.88821 1.91944 1.90189 1.89185 2.03248 2.15211 2.09702 2.07263 2.13292 2.07679 1.86548 1.90203 1.90203 1.90293 1.90360 1.98410 1.94754 1.82911 1.88947 1.94360 1.92765 1.92361 1.83261 1.91001 1.94199 1.92347 1.93095 1.92300 3.12949 0.00898 0.00134 -2.05278 2.05625 -3.07275 0.01691 -0.01111 2.04241 -2.06499 -2.32152 0.88040 -0.80163 -2.90723 1.32319 -2.03651 1.14987 -3.07015 1.14869 -0.98058 0.21489 -2.93302 -2.77155 0.36373 -0.07196 3.11893 2.92597 -0.16632 -1.72021 0.41096 2.47341 1.56772 -2.58430 -0.52185 -0.19501 2.94538 2.95279 -0.19001 -2.90402 0.29884 0.23102 -2.84929 0.03705 -3.11370 -3.10331 0.02913 0.02020 -3.10235 -3.12259 0.03804 -0.10766 3.09854 2.97657 -0.10041 -3.11866 0.10040 0.08463 -2.97950 0.10882 -3.08132 -3.02421 0.06883 3.12496 -0.04257 -0.02574 3.08992 -0.05693 -3.14128 3.02177 -0.06258 0.04292 -3.13169 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0.00010 -0.00013 -0.00001 0.00012 0.00009 0.00022 0.00020 0.00002 -0.00002 -0.00005 -0.00009 0.00011 -0.00018 0.00018 -0.00011 0.00019 0.00007 0.00026 0.00014 -0.00005 -0.00006 -0.00011 -0.00012 -0.00005 0.00005 -0.00003 0.00008 0.00000 -0.00009 0.00001 -0.00008 -0.00033 -0.00019 -0.00016 -0.00003 -0.00015 -0.00016 0.00013 0.00013 0.00034 0.00035 0.00019 0.00020 0.00000 -0.00003 0.00011 -0.00004 0.00004 -0.00031 -0.00009 -0.00045 -0.00023 0.00003 0.00015 0.00006 0.00002 -0.00001 0.00005 -0.00013 -0.00002 -0.00005 0.00010 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00014 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00013 0.00000 0.00000 0.00004 0.00001 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00032 0.00065 0.00009 -0.00001 -0.00004 0.00002 0.00008 -0.00010 -0.00008 0.00000 0.00008 0.00003 -0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00006 0.00000 0.00004 -0.00002 -0.00005 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0.00032 0.00025 0.00027 0.00020 -0.00037 -0.00032 -0.00036 -0.00031 0.00013 0.00005 0.00011 0.00004 -0.00013 0.00001 -0.00049 -0.00035 0.00017 -0.00023 0.00055 0.00014 0.00021 0.00016 -0.00005 -0.00010 -0.00011 -0.00008 -0.00012 -0.00008 -0.00006 -0.00008 0.00002 0.00000 0.00007 0.00009 0.00004 0.00006 -0.00056 -0.00034 -0.00049 -0.00027 -0.00021 -0.00023 0.00019 0.00017 0.00052 0.00056 0.00027 0.00032 2.64811 2.82466 2.64420 2.81967 2.61670 2.82455 2.64332 2.82032 2.69743 2.57355 2.83493 2.72288 2.74943 2.75148 2.71016 2.75074 2.72663 2.73167 2.68059 2.71083 2.71431 2.66369 2.70407 2.06551 2.61481 2.06282 2.61696 2.05529 2.06891 2.61271 2.06462 2.69290 2.65814 2.06342 2.63097 2.06893 2.08185 2.07417 2.07965 2.74769 2.08130 2.08101 2.08107 2.07593 2.08537 2.07627 2.08674 2.08681 1.85265 1.85436 2.08105 2.01807 2.11765 2.14662 2.00943 2.04166 2.13491 2.10660 2.10743 2.06595 2.10981 2.04908 2.17046 2.06207 2.06315 2.16558 2.05443 2.08798 2.11981 2.07362 2.06346 2.10770 2.11099 2.14948 2.02863 2.10402 2.11634 2.08699 2.07970 2.06656 2.14693 2.06718 2.11706 2.06959 2.09512 2.05736 2.10136 2.12397 2.21558 1.92505 2.14236 2.12027 2.13328 2.02936 2.24127 1.92704 2.11372 2.10460 2.11068 2.06754 1.94334 1.91791 1.88819 1.91945 1.90187 1.89201 2.03268 2.15195 2.09699 2.07233 2.13321 2.07679 1.86551 1.90204 1.90201 1.90292 1.90362 1.98407 1.94767 1.82931 1.88960 1.94351 1.92747 1.92344 1.83278 1.91000 1.94232 1.92327 1.93085 1.92282 3.12955 0.00900 0.00123 -2.05290 2.05617 -3.07290 0.01678 -0.01097 2.04258 -2.06485 -2.32054 0.88115 -0.80122 -2.90690 1.32356 -2.03915 1.14726 -3.06839 1.15059 -0.97867 0.21455 -2.93343 -2.77224 0.36296 -0.07135 3.11941 2.92692 -0.16551 -1.71923 0.41186 2.47449 1.56834 -2.58375 -0.52112 -0.19540 2.94486 2.95247 -0.19045 -2.90365 0.29947 0.23132 -2.84874 0.03790 -3.11290 -3.10233 0.03005 0.02040 -3.10188 -3.12252 0.03838 -0.10756 3.09864 2.97643 -0.10056 -3.11880 0.10026 0.08475 -2.97938 0.10822 -3.08156 -3.02476 0.06865 3.12529 -0.04231 -0.02546 3.09012 -0.05729 3.14159 3.02141 -0.06290 0.04305 -3.13164 -3.03446 0.07404 -0.09576 2.99463 3.09412 -0.09868 -0.02173 3.09043 3.07036 -0.10067 0.10340 -3.09630 -3.05742 0.02606 -3.13383 -0.01571 -0.06611 3.05201 3.11412 0.02936 0.00608 -3.07868 -0.01678 3.07731 -3.13837 -0.04428 3.13672 -0.06295 0.01966 3.10318 3.11782 -0.06712 0.00495 3.10319 0.00279 -3.09387 -3.07659 0.10994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000017 0.004907 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426622e-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 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 20 20 21 21 21 22 24 24 25 25 25 26 26 26 17 24 19 24 22 25 23 26 6 12 21 7 8 9 13 10 14 11 18 15 16 12 20 27 15 28 17 29 30 19 31 19 22 32 23 33 34 35 36 23 37 38 39 40 41 42 43 44 1.4013 1.4948 1.3992 1.4921 1.3847 1.4949 1.3988 1.4927 1.4275 1.3618 1.5001 1.4409 1.4549 1.456 1.4341 1.4557 1.4429 1.4456 1.4185 1.4345 1.4363 1.4096 1.4309 1.093 1.3837 1.0916 1.3848 1.0876 1.0948 1.3826 1.0926 1.425 1.4067 1.0919 1.3923 1.0948 1.1017 1.0976 1.1005 1.4539 1.1014 1.1012 1.1012 1.0985 1.1035 1.0987 1.1042 1.1043 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 19 22 23 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 15 9 9 12 5 5 11 7 7 15 8 8 17 10 10 13 10 10 19 1 1 14 9 9 22 2 2 16 11 11 23 5 5 5 34 34 35 3 3 18 4 4 20 1 1 1 2 2 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 24 25 26 12 21 21 7 8 8 9 13 13 10 14 14 11 18 18 15 16 16 12 20 20 11 27 27 15 28 28 17 29 29 13 30 30 19 31 31 14 19 19 22 32 32 16 17 17 23 33 33 34 35 36 35 36 36 18 23 23 20 22 22 2 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 106.1492 106.2481 119.2536 115.5899 121.3274 122.9924 115.1343 116.9773 122.3169 120.7049 120.7516 118.3698 120.8785 117.4019 124.3607 118.1481 118.2065 124.0798 117.7117 119.6291 121.4564 118.8133 118.2281 120.7599 120.9524 123.1588 116.2325 120.548 121.2574 119.5793 119.1544 118.4035 123.013 118.4393 121.3028 118.5792 120.0367 117.8787 120.4048 121.6885 126.9425 110.2963 122.7499 121.4809 122.2291 116.2745 128.4147 110.4128 121.1062 120.5871 120.9333 118.4593 111.3518 109.8903 108.1862 109.9757 108.9702 108.3948 116.4527 123.3066 120.1504 118.753 122.2072 118.9911 106.8843 108.9784 108.9782 109.0301 109.0685 113.6807 111.5859 104.8003 108.2584 111.36 110.4461 110.215 105.0011 109.4353 111.2676 110.2067 110.6352 110.18 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 24 24 17 17 17 24 24 19 19 19 25 25 22 22 22 26 26 23 23 23 12 12 21 21 6 6 21 21 6 6 6 12 12 12 5 5 8 8 5 5 7 7 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 18 18 7 7 11 11 8 8 16 16 8 8 15 15 9 9 20 20 9 9 12 12 7 7 28 28 8 8 29 29 10 10 31 31 1 1 14 14 9 9 32 32 11 11 33 33 3 3 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 17 17 24 24 24 19 19 24 24 24 22 22 25 25 25 23 23 26 26 26 6 6 6 6 12 12 12 12 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 18 18 18 18 15 15 15 15 16 16 16 16 12 12 12 12 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 14 19 2 37 38 16 17 1 37 38 18 23 39 40 41 20 22 42 43 44 7 8 7 8 11 27 11 27 34 35 36 34 35 36 9 13 9 13 10 14 10 14 11 18 11 18 15 28 15 28 15 16 15 16 17 29 17 29 12 20 12 20 22 32 22 32 13 30 13 30 19 31 19 31 5 27 5 27 23 33 23 33 10 30 10 30 1 19 1 19 2 17 2 17 2 16 2 16 3 23 3 23 4 22 4 22 4 20 4 179.3069 0.5143 0.0766 -117.6159 117.8142 -176.0558 0.9689 -0.6367 117.0217 -118.3151 -133.013 50.4433 -45.9301 -166.5722 75.8134 -116.6833 65.8825 -175.9068 65.8148 -56.1832 12.3121 -168.0496 -158.798 20.8402 -4.1228 178.7018 167.6458 -9.5296 -98.5608 23.5463 141.7161 89.8235 -148.0694 -29.8996 -11.1731 168.7579 169.1824 -10.8865 -166.3883 17.1225 13.2367 -163.2524 2.1226 -178.4018 -177.8068 1.6689 1.1575 -177.7513 -178.9115 2.1797 -6.1685 177.5333 170.5448 -5.7533 -178.6861 5.7523 4.849 -170.7127 6.235 -176.5468 -173.2744 3.9438 179.0473 -2.4389 -1.4747 177.0392 -3.2617 180.018 173.1345 -3.5858 2.4593 -179.4327 -173.8683 4.2397 -5.4792 171.5787 177.3082 -5.634 -1.2548 177.0818 175.8872 -5.7762 5.9126 -177.4143 -175.174 1.4991 -179.549 -0.8955 -3.7811 174.8723 178.4296 1.6866 0.3473 -176.3958 -0.9655 176.312 -179.8181 -2.5406 179.753 -3.5875 1.155 177.8146 178.6496 -3.8324 0.2725 177.7905 0.1303 -177.2979 -176.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 330.22899999999976 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408197 0.000000 11.086674 11.275563 0.000000 11.224084 11.981950 2.777442 0.000000 5.248216 6.379955 6.338680 6.004003 0.000000 4.951645 5.584600 6.154467 6.419234 1.349652 0.000000 6.197322 6.447876 4.913541 5.640769 2.373129 1.424261 0.000000 3.708581 4.154121 7.405552 7.841798 2.413219 1.430499 2.496358 0.000000 7.420715 7.853488 3.696397 4.206154 2.756782 2.470483 1.436049 3.796212 0.000000 4.116300 3.685306 7.596535 8.500696 3.694056 2.454092 2.864098 1.425727 4.299779 0.000000 7.556766 8.396759 4.154417 3.668343 2.369867 2.813502 2.448366 4.243146 1.410183 5.108727 0.000000 6.550253 7.706919 5.539410 4.796754 1.334959 2.373408 2.766089 3.666858 2.405473 4.827254 1.385006 0.000000 6.385263 6.096610 5.259657 6.566325 3.637877 2.414115 1.408989 2.818697 2.508027 2.429636 3.765812 4.172769 0.000000 2.442600 3.571200 8.664232 8.810162 2.905567 2.514497 3.813966 1.418461 4.984965 2.433198 5.142852 4.238173 4.236006 0.000000 5.509613 4.854795 6.637500 7.928615 4.144949 2.795456 2.453932 2.437110 3.785948 1.394858 4.900820 5.007957 1.395559 3.712432 0.000000 3.563729 2.439688 8.945067 9.907459 4.877326 3.754141 4.270554 2.466340 5.706432 1.406881 6.487417 6.099183 3.705794 2.810250 2.418754 0.000000 1.361079 2.268970 9.825840 10.139972 4.284147 3.756325 4.915371 2.420293 6.199223 2.763168 6.481208 5.618024 5.029878 1.381544 4.157971 2.393005 0.000000 8.711812 8.920772 2.383742 3.661851 4.172839 3.803205 2.529812 5.023072 1.418577 5.258000 2.405706 3.675810 3.026557 6.299787 4.421684 6.632673 7.443278 0.000000 2.268234 1.359988 9.948422 10.622440 5.083414 4.231836 5.096377 2.802541 6.496265 2.393761 7.045269 6.398814 4.823266 2.401709 3.666162 1.376455 1.368453 7.583801 0.000000 8.888230 9.798983 3.650949 2.379410 3.645886 4.217711 3.748487 5.646462 2.452222 6.494947 1.405127 2.417355 4.957109 6.500499 6.190453 7.881763 7.854669 2.771396 8.448948 0.000000 4.627568 6.256649 7.701974 7.045474 1.462099 2.521189 3.777661 2.963106 4.201548 4.387172 3.595744 2.268727 4.932889 2.708816 5.176945 5.292736 4.001162 5.609840 5.107971 4.671260 0.000000 9.884061 10.247075 1.362566 2.389616 5.007954 4.932529 3.804260 6.251401 2.464553 6.610951 2.792016 4.176963 4.423632 7.445907 5.818157 7.998762 8.661352 1.398031 8.899016 2.399955 6.350622 0.000000 9.963057 10.641611 2.388221 1.361197 4.799413 5.100034 4.280042 6.513418 2.845051 7.141153 2.430034 3.691456 5.224862 7.532766 6.577327 8.548017 8.842127 2.411835 9.281635 1.390894 5.959638 1.386964 0.000000 1.442037 1.442212 11.907822 12.302032 6.424379 5.906559 6.997818 4.530203 8.326321 4.498566 8.643772 7.753219 6.913772 3.521792 5.817372 3.516571 2.162613 9.525142 2.161505 10.015218 5.971878 10.780039 11.000693 0.000000 11.739393 11.856229 1.426088 3.403435 7.090380 6.872662 5.626418 8.077708 4.493202 8.202335 4.967544 6.316387 5.867606 9.344107 7.198837 9.515745 10.473392 3.220608 10.549177 4.454870 8.442034 2.378215 3.227619 12.524706 0.000000 11.901867 12.687091 3.404798 1.426778 6.721395 7.167819 6.417061 8.574049 5.018888 9.237410 4.469664 5.513931 7.320021 9.513320 8.668075 10.632558 10.839702 4.466464 11.335517 3.218446 7.700223 3.230481 2.378254 12.989870 4.276326 0.000000 6.965692 8.381227 6.141096 4.898920 2.096234 3.342050 3.852864 4.508878 3.391982 5.769098 2.138176 1.087026 5.258757 4.825526 6.056469 6.973558 6.195693 4.542260 7.123411 2.634332 2.371968 4.796600 4.021472 8.263994 6.900903 5.536464 0.000000 7.430093 6.970821 4.688378 6.413258 4.544259 3.418749 2.181289 3.904196 2.782301 3.386337 4.176861 4.864359 1.087001 5.320347 2.118608 4.537131 6.070195 2.751661 5.753490 5.163852 5.908824 4.101835 5.137926 7.882959 5.229594 7.146830 5.943013 0.000000 2.532397 4.268198 9.016075 8.831786 2.830598 2.944015 4.355227 2.267629 5.324947 3.465229 5.196492 4.076277 5.025076 1.066751 4.679984 3.858674 2.004117 6.711719 3.275139 6.464630 2.102190 7.731463 7.626358 3.872142 9.717384 9.507500 4.434106 6.109406 0.000000 6.101593 5.019844 7.086762 8.664299 5.232967 3.883720 3.421745 3.431683 4.645057 2.163017 5.859282 6.065413 2.138421 4.593832 1.088739 2.655608 4.799052 5.047002 4.025313 7.090225 6.250623 6.435097 7.337425 6.171987 7.571415 9.387252 7.124352 2.398510 5.611738 0.000000 4.406090 2.726501 9.305630 10.524216 5.838113 4.632192 4.907760 3.457205 6.326870 2.179574 7.253547 7.004082 4.064762 3.896586 2.671999 1.086547 3.372859 7.085578 2.138073 8.622277 6.349190 8.478741 9.164297 4.052496 9.823347 11.245306 7.927579 4.697143 4.942302 2.444627 0.000000 8.932064 8.845989 2.574390 4.515319 4.857622 4.212425 2.803475 5.229153 2.183671 5.165090 3.406209 4.578527 2.755747 6.597511 4.098970 6.461215 7.609824 1.087384 7.553677 3.857869 6.319292 2.128040 3.376958 9.600374 3.247526 5.252519 5.517491 2.114915 7.154652 4.512755 6.753774 0.000000 9.197119 10.336725 4.526916 2.603161 3.993072 4.834135 4.616113 6.228461 3.436944 7.224673 2.168572 2.660783 5.906169 6.898299 7.069259 8.577212 8.277187 3.860318 9.009942 1.088951 4.724433 3.381688 2.142443 10.413908 5.264458 3.277274 2.410080 6.197206 6.695988 8.018331 9.388939 4.946610 0.000000 4.229989 5.929526 8.232298 7.647641 2.088412 2.870819 4.164797 3.026373 4.713640 4.395526 4.211378 2.956990 5.199492 2.549116 5.295253 5.160191 3.708546 6.108255 4.854770 5.297416 1.093832 6.899094 6.556278 5.572060 9.092882 8.148608 3.065706 6.201649 1.879648 6.332347 6.220017 6.758081 5.360199 0.000000 4.231379 5.931835 8.232161 7.646234 2.088197 2.872117 4.166119 3.028475 4.714141 4.398184 4.210867 2.956011 5.201521 2.550868 5.297822 5.163008 3.710383 6.108792 4.857326 5.296183 1.093729 6.898844 6.555300 5.573850 8.824793 8.436601 3.063507 6.203596 1.879233 6.335094 6.222949 6.759472 5.357978 1.889860 0.000000 5.510927 7.290016 7.854305 6.803126 2.144580 3.418697 4.507784 4.039940 4.624789 5.458139 3.705614 2.326223 5.778246 3.777189 6.168156 6.389728 5.022788 5.969662 6.178737 4.502283 1.097191 6.492187 5.871511 6.903705 8.596876 7.404544 1.906818 6.685398 3.052557 7.252283 7.444424 6.804490 4.303138 1.718836 1.719136 0.000000 2.072278 2.072394 12.576501 12.944092 7.063959 6.589538 7.685602 5.237800 9.000993 5.207039 9.293459 8.378392 7.601263 4.210269 6.500046 4.205451 2.915234 10.200803 2.913958 10.652518 6.547283 11.447458 11.652098 1.096050 13.275309 13.541674 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2.125471 2.124325 12.758448 13.231795 7.273576 6.750749 7.864538 5.373744 9.216836 5.365097 9.537186 8.622995 7.810052 4.334056 6.713846 4.352929 3.038715 10.394265 3.040856 10.925352 6.700851 11.662923 11.906386 1.101218 13.945682 13.972161 9.095315 8.800328 4.757454 7.006259 4.842540 10.467022 11.325479 6.525781 5.885634 7.571452 1.843904 0.000000 12.562296 12.956010 2.158368 2.287203 7.424628 7.534971 6.440216 8.897027 5.066310 9.236019 5.051670 6.347900 6.961817 10.076235 8.335742 10.637230 11.304379 4.040635 11.566284 4.075904 8.661188 2.725125 2.785469 13.580927 1.101236 2.766573 6.676685 6.429316 10.140287 8.874358 11.035777 4.462766 4.579364 9.299154 9.297278 8.474849 14.153323 14.257029 0.000000 13.154422 13.248363 2.068894 3.802890 8.379288 8.196638 6.912435 9.428594 5.700854 9.504640 6.093349 7.475165 7.082582 10.717225 8.404144 10.827862 11.834137 4.390445 11.896462 5.377839 9.733249 3.331135 4.020920 14.030257 1.098530 3.780923 7.992440 6.317082 10.933748 8.739850 11.060493 4.380196 6.071304 10.389607 10.267573 9.696611 14.561954 14.753106 1.816790 0.000000 12.277165 12.383031 2.118011 3.719530 7.406145 7.270990 6.047858 8.520835 4.893265 8.627166 5.278643 6.560907 6.274989 9.823547 7.576296 9.966017 10.947332 3.733350 11.019993 4.728205 8.663680 2.876395 3.591816 13.160483 1.103514 4.359874 7.074566 5.599226 10.062094 7.962715 10.232703 3.801362 5.467335 9.446619 9.106481 8.539133 13.800189 13.786171 1.810935 1.806178 0.000000 13.066920 13.833320 3.985733 2.069843 7.987939 8.362535 7.526046 9.737988 6.098968 10.342011 5.621026 6.743015 8.324733 10.670446 9.680001 11.742516 11.965936 5.420060 12.465879 4.312689 9.136582 4.085190 3.325557 14.228496 3.794421 1.098702 6.807121 7.996436 10.491457 10.366994 12.290370 6.100716 4.314202 9.462794 10.011546 8.960698 14.645572 14.993491 2.976230 4.044834 4.745213 0.000000 11.620044 12.453231 3.896843 2.131756 6.818281 7.160138 6.431533 8.462192 5.104896 9.121827 4.600475 5.654537 7.295236 9.303186 8.582193 10.480880 10.572775 4.654149 11.119499 3.466170 7.998943 3.586714 2.769907 12.784692 4.361873 1.104246 5.792857 7.103212 9.091222 9.325428 11.076880 5.415210 3.531043 8.195154 8.905435 7.979502 13.125890 13.599171 3.814928 4.755199 5.307343 1.806829 0.000000 12.160517 12.676891 2.551620 2.154857 7.341651 7.422297 6.397896 8.715775 5.044120 9.125892 4.967354 6.265606 6.981743 9.768835 8.327869 10.490256 10.983721 4.128098 11.323324 3.958056 8.665432 2.882028 2.728142 13.205672 2.864887 1.104303 6.616719 6.532345 9.746270 8.915170 10.937740 4.624325 4.394502 9.042118 9.438240 8.678087 13.598762 14.017889 2.555711 3.035056 3.926796 1.811576 1.811125 0.000000 0.6152833 0.0863416 0.0780041 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= 275 276 277 277 277 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14879 LenP2D= 46643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 276 276 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.59238336358 -1164.67755396709 -0.085170603508 -1164.73490048923 -0.057346522150 -1162.70537058056 2.029529908678 -1164.61096476543 -1.905594184874 -1164.81746599136 -0.206501225926 -1164.84984010976 -0.032374118407 -1164.88352879380 -0.033688684038 -1164.88517699501 -0.001648201203 -1164.88562791411 -0.000450919101 -1164.88568995593 -0.000062041829 -1164.88569945491 -0.000009498970 -1164.88560930277 0.000090152136 -1164.88562585636 -0.000016553586 -1164.88562460447 0.000001251882 -1164.88562610667 -0.000001502193 -1164.88562614590 -0.000000039235 -1164.88562614667 -0.000000000773 -1164.88562614679 -0.000000000118 -1164.88562614687 -0.000000000081 -1164.88562615 20 1.161723381131e+03 -7.121502910341e+03 2.581342789309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 1.77397151e-01 -1.34603867e+00 1.28472729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 6 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 1 1 1 1 1 0.001516974 -0.011622313 0.001068229 0.009569730 0.006405178 -0.000622029 -0.007039725 0.003385374 -0.030875261 -0.014143111 -0.001158555 0.030728929 -0.019613551 -0.061562511 0.005182037 0.014902185 0.026480352 -0.002251069 0.002061953 -0.001005896 -0.000101272 0.000806059 -0.013698401 0.001173336 -0.009739534 0.023519630 -0.003247476 0.009711890 -0.001987764 0.000184552 -0.009207946 -0.007007846 0.001907516 -0.024676095 0.000112296 0.000465712 0.009582710 0.021672643 -0.001908034 0.028744384 -0.001389760 0.000146936 -0.033790963 0.014005663 -0.001142896 0.012819706 0.007728829 -0.000688539 -0.051294244 -0.018219506 0.001660915 0.010614806 0.007691990 -0.000125081 -0.022275932 0.053143631 -0.004645965 -0.010915393 -0.006314805 -0.000130223 0.012654712 -0.020686838 0.001632374 0.022454780 0.030336893 0.002213718 0.005540059 -0.038906086 -0.002599947 0.080497719 -0.019192666 0.001614481 -0.011837584 0.009214554 0.019821712 -0.012838197 -0.003000908 -0.018799897 0.001839451 -0.000728365 0.000156219 -0.005647732 0.000575021 -0.000123268 -0.009558155 -0.006438357 0.000600158 0.003108861 0.002988152 -0.000295181 -0.000403129 0.004483110 -0.000418472 -0.000046746 0.004280507 -0.000583837 -0.001928579 -0.003930550 0.000569545 0.012352492 -0.000455353 0.003854372 0.012388416 -0.001125634 -0.003669172 -0.010199268 0.003777544 -0.000259197 0.001433155 -0.001001002 -0.005577589 0.001435402 0.000025469 0.005597263 -0.002713250 -0.004937539 0.005777457 -0.002437100 0.002050468 -0.003812354 0.005857415 0.004014038 0.005644086 -0.003185586 -0.000875169 0.003660412 0.004002819 -0.006211588 -0.005688408 -0.000403857 0.005566071 -0.006094791 0.080497719 0.015458443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.94522151464 -1164.94524515595 -0.000023641314 -1164.94524344876 0.000001707194 -1164.94524554730 -0.000002098542 -1164.94524556337 -0.000000016076 -1164.94524559810 -0.000000034729 -1164.94524560009 -0.000000001986 -1164.94524560019 -0.000000000105 -1164.94524560018 0.000000000011 -1164.94524560 9 1.159470524344e+03 -7.039218148519e+03 2.542044989376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 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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 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 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-0.000001130 -0.000001197 0.000012193 0.000002706 -0.000010844 0.000008992 0.000002817 -0.000013907 0.000005372 0.000000370 -0.000016341 -0.000007913 -0.000004547 -0.000022460 -0.000004178 0.000006020 0.000002393 -0.000005057 -0.000002322 0.000005026 0.000000531 -0.000001417 0.000013261 -0.000011265 0.000003819 0.000016890 -0.000004879 -0.000000873 0.000013951 -0.000009969 -0.000000389 -0.000015291 0.000001483 0.000005944 -0.000015065 0.000001220 0.000006747 -0.000014322 330.22899999999976 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000004501 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H18NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 1 1 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-554.inp" -scrdir="/scratch/" chk=000004501-Freq.chk nprocshared=4 mem=3GB #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 000004501 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 16 16 16 16 14 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000175 0.000037 0.017855 0.003968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.201251e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.7573583274 296 696 296 91 91 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 44 44 44 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 0 0 0 330.22899999999976 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399238 0.000000 11.116852 11.280446 0.000000 11.365415 12.124557 2.959970 0.000000 5.452150 6.563633 6.433716 6.119591 0.000000 5.046349 5.679889 6.190747 6.527870 1.427545 0.000000 6.264885 6.524982 4.911740 5.729605 2.445427 1.440858 0.000000 3.767751 4.225225 7.417797 7.948997 2.524955 1.454926 2.516691 0.000000 7.517643 7.949708 3.693309 4.277406 2.843643 2.518233 1.456027 3.844522 0.000000 4.177886 3.760866 7.555962 8.594909 3.807517 2.487031 2.875933 1.455696 4.330169 0.000000 7.705936 8.539658 4.209505 3.720758 2.437497 2.876606 2.489845 4.321110 1.445566 5.180596 0.000000 6.759518 7.887901 5.613312 4.873120 1.361845 2.431889 2.804124 3.761885 2.450316 4.918414 1.409563 0.000000 6.465203 6.188036 5.180925 6.634482 3.745971 2.469111 1.434128 2.875126 2.513976 2.456617 3.812983 4.234726 0.000000 2.492818 3.635674 8.686471 8.916332 3.053424 2.562884 3.848327 1.442878 5.046182 2.486498 5.237997 4.374554 4.303157 0.000000 5.602908 4.966887 6.538051 7.988039 4.251549 2.838126 2.455748 2.498311 3.784553 1.434495 4.945492 5.073768 1.383701 3.794772 0.000000 3.623105 2.504670 8.905496 10.022020 5.030228 3.820552 4.309605 2.522750 5.761896 1.436317 6.592683 6.234523 3.746170 2.889019 2.471198 0.000000 1.401322 2.319344 9.809554 10.231810 4.422935 3.793977 4.933680 2.429122 6.243541 2.791114 6.569698 5.753073 5.071955 1.384840 4.220227 2.445013 0.000000 8.764084 8.968920 2.373075 3.768144 4.258637 3.840264 2.539015 5.047521 1.418453 5.250179 2.451265 3.728305 2.987607 6.332454 4.370874 6.638464 7.449001 0.000000 2.319440 1.399196 9.919688 10.736997 5.246009 4.294873 5.131022 2.843036 6.554419 2.414905 7.156839 6.552781 4.862926 2.466512 3.718083 1.382601 1.425037 7.592665 0.000000 9.052340 9.954928 3.739589 2.401825 3.735644 4.304818 3.810470 5.743947 2.500597 6.582826 1.430912 2.471664 5.012680 6.611514 6.244516 8.000766 7.958493 2.838418 8.575510 0.000000 4.945934 6.433466 7.843352 7.269125 1.500100 2.573004 3.826607 3.055636 4.312458 4.444479 3.747058 2.416678 4.988560 2.947683 5.217120 5.396841 4.203808 5.715816 5.269694 4.874833 0.000000 9.955632 10.308436 1.384679 2.497732 5.096433 4.981315 3.821143 6.290348 2.464708 6.616889 2.826586 4.232002 4.393959 7.493842 5.777016 8.018426 8.683447 1.406697 8.924728 2.452461 6.492011 0.000000 10.079719 10.756744 2.498465 1.398828 4.888868 5.175200 4.332544 6.588582 2.879138 7.201132 2.452213 3.740638 5.256997 7.612259 6.601655 8.629942 8.906827 2.479378 9.365638 1.392259 6.141350 1.453947 0.000000 1.494764 1.492127 12.013890 12.530775 6.709985 6.098350 7.166268 4.694317 8.517126 4.666334 8.882546 8.041079 7.094555 3.672031 6.015551 3.671764 2.315865 9.667090 2.313547 10.265667 6.305407 10.937162 11.205894 0.000000 12.331479 12.527624 1.494852 3.034904 7.417224 7.319991 6.095095 8.603094 4.830137 8.775210 5.129899 6.484949 6.403834 9.867563 7.753727 10.136844 11.024314 3.611861 11.155763 4.412942 8.731946 2.484940 3.106099 13.256633 0.000000 12.056306 12.771861 3.212332 1.492685 7.065088 7.356571 6.494233 8.708407 5.088317 9.284798 4.695190 5.875955 7.279229 9.662318 8.624258 10.676275 10.938126 4.421214 11.408805 3.484254 8.282604 3.149013 2.447155 13.190479 3.395798 0.000000 7.212312 8.578148 6.255834 5.004595 2.089318 3.395949 3.893562 4.606399 3.449140 5.862635 2.178930 1.093031 5.321036 4.979793 6.122402 7.116445 6.354677 4.615575 7.295478 2.718196 2.518000 4.882684 4.100434 8.576386 6.976165 6.057067 0.000000 7.516304 7.088400 4.530490 6.416405 4.622246 3.460752 2.189492 3.965777 2.737077 3.437960 4.170025 4.879883 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4.956790 4.260013 2.831125 5.257885 2.203699 5.154333 3.463654 4.640917 2.718010 6.630235 4.041807 6.454449 7.609256 1.091916 7.548267 3.928372 6.409180 2.128607 3.444650 9.728232 3.782770 5.122261 5.593676 2.012097 7.060054 4.475019 6.710534 0.000000 9.402184 10.525312 4.631943 2.600298 4.091774 4.938186 4.690357 6.348937 3.496368 7.337270 2.203818 2.734135 5.978589 7.038475 7.145693 8.726251 8.415576 3.933138 9.172251 1.094845 4.977042 3.442057 2.142391 10.699528 5.119076 3.670174 2.529645 6.202221 6.686288 8.107251 9.512032 5.022787 0.000000 4.634778 6.431063 8.463379 7.719228 2.160415 3.166512 4.477847 3.436961 4.953680 4.884768 4.304697 2.951891 5.634558 2.940705 5.792202 5.705537 4.126297 6.363287 5.371887 5.344485 1.101672 7.096609 6.653565 6.089120 9.414845 8.612937 2.887485 6.612508 2.068411 6.847827 6.780187 7.082070 5.328310 0.000000 4.332256 5.683045 8.377274 8.089557 2.139010 2.694467 4.013933 2.741402 4.776158 3.996787 4.480042 3.279834 4.940445 2.517606 4.914330 4.774296 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8.520835 4.893265 8.627167 5.278643 6.560907 6.274989 9.823547 7.576297 9.966018 10.947332 3.733350 11.019993 4.728206 8.663680 2.876395 3.591816 13.160484 1.103515 4.359875 7.074567 5.599225 10.062094 7.962715 10.232703 3.801363 5.467335 9.446620 9.106481 8.539134 13.800189 13.786171 1.810934 1.806177 0.000000 13.066920 13.833321 3.985734 2.069843 7.987939 8.362535 7.526046 9.737989 6.098968 10.342012 5.621027 6.743015 8.324734 10.670446 9.680002 11.742517 11.965937 5.420060 12.465879 4.312690 9.136582 4.085191 3.325557 14.228497 3.794421 1.098703 6.807121 7.996437 10.491458 10.366994 12.290371 6.100717 4.314203 9.462795 10.011546 8.960698 14.645572 14.993491 2.976231 4.044835 4.745213 0.000000 11.620044 12.453231 3.896844 2.131756 6.818281 7.160138 6.431533 8.462192 5.104896 9.121827 4.600475 5.654537 7.295237 9.303186 8.582194 10.480880 10.572776 4.654149 11.119499 3.466170 7.998943 3.586715 2.769907 12.784693 4.361873 1.104246 5.792857 7.103213 9.091222 9.325429 11.076880 5.415211 3.531043 8.195154 8.905435 7.979502 13.125891 13.599171 3.814929 4.755200 5.307343 1.806830 0.000000 12.160517 12.676891 2.551621 2.154857 7.341651 7.422297 6.397896 8.715776 5.044120 9.125892 4.967355 6.265606 6.981743 9.768835 8.327869 10.490257 10.983722 4.128098 11.323324 3.958056 8.665432 2.882028 2.728142 13.205672 2.864886 1.104303 6.616719 6.532344 9.746270 8.915171 10.937740 4.624326 4.394503 9.042119 9.438240 8.678087 13.598762 14.017890 2.555711 3.035056 3.926796 1.811576 1.811126 0.000000 C21H18NO4(1+) 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 0 0 0 330.22899999999976 AuxInfo=1/0/N:21,26,25,15,13,16,20,18,14,12,24,10,11,7,9,8,23,22,19,17,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44OOOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9;s5s11;s7;s8;s10s13;s10;s1s14;s9;s2s16s17;s11;s5;s3s18;s4s20s22;s1s2;s3;s4;s12;s13;s14;s15;s16;s18;s20;s21;s21;s21;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6152833 0.0863416 0.0780041 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= 18528 NPrTT= 95866 LenC2= 14879 LenP2D= 46643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 276 276 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.66473933243 -1164.74397133779 -0.079232005360 -1164.76796262176 -0.023991283974 -1163.90934295091 0.858619670849 -1164.86872235482 -0.959379403907 -1164.88678910764 -0.018066752820 -1164.92719447054 -0.040405362897 -1164.94411495082 -0.016920480287 -1164.94511711503 -0.001002164201 -1164.94520906151 -0.000091946485 -1164.94522219107 -0.000013129563 -1164.94524222020 -0.000020029125 -1164.94524808136 -0.000005861165 -1164.94524147294 0.000006608427 -1164.94525178507 -0.000010312130 -1164.94525207757 -0.000000292504 -1164.94525208777 -0.000000010198 -1164.94525208827 -0.000000000497 -1164.94525208835 -0.000000000087 -1164.94525208835 0.000000000000 -1164.94525209 20 1.159470498944e+03 -7.039218020063e+03 2.542044910703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 690000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.52D+03 3.16D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.90D+02 3.10D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.38D+00 1.35D-01. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.47D-03 2.64D-03. 100 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.99D-07 2.75D-05. 20 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.81D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.42D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.144 6.522 249.043 2.591 2.086 119.195 1194.847 35.025 601.982 6.870 -1.078 190.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7840.300S 2017-04-14T23:40:15.000+02:00 -18.92411 -18.92274 -18.90715 -18.89701 -14.22663 -10.12032 -10.10058 -10.10012 -10.09803 -10.09204 -10.09092 -10.08907 -10.07158 -10.06424 -10.06209 -10.06005 -10.05719 -10.04595 -10.04474 -10.04421 -10.04116 -10.03445 -10.03383 -10.02917 -10.02816 -10.02729 -1.14401 -1.08946 -1.06677 -1.06167 -1.05828 -0.92874 -0.92254 -0.88475 -0.85104 -0.84016 -0.82992 -0.80298 -0.79999 -0.78814 -0.75477 -0.74711 -0.73315 -0.72052 -0.70163 -0.69189 -0.68531 -0.67088 -0.63313 -0.62123 -0.61541 -0.60355 -0.58412 -0.58083 -0.57014 -0.56674 -0.56363 -0.55415 -0.55030 -0.53633 -0.53434 -0.52504 -0.51905 -0.51721 -0.51114 -0.50828 -0.50294 -0.49965 -0.49438 -0.49054 -0.48594 -0.47632 -0.47528 -0.46708 -0.45202 -0.44503 -0.44368 -0.43478 -0.43103 -0.42579 -0.42180 -0.41613 -0.41520 -0.39112 -0.38471 -0.36986 -0.34991 -0.33240 -0.32942 -0.31281 -0.30146 -0.23389 -0.20032 -0.17665 -0.14540 -0.13999 -0.12082 -0.08517 -0.07956 -0.06788 -0.06125 -0.05563 -0.05322 -0.04560 -0.03145 -0.02765 -0.01748 -0.01339 -0.00691 0.00085 0.00646 0.00890 0.01550 0.02222 0.02474 0.03449 0.03603 0.03961 0.04847 0.04939 0.05682 0.06165 0.06830 0.07311 0.07632 0.08246 0.08500 0.08633 0.09034 0.09258 0.10214 0.11074 0.11274 0.11767 0.12020 0.12582 0.12983 0.13399 0.13594 0.14582 0.15086 0.15163 0.15480 0.15688 0.16052 0.16610 0.16956 0.17551 0.18154 0.18734 0.19177 0.19258 0.19926 0.20398 0.21005 0.21350 0.22059 0.22342 0.22733 0.23627 0.23771 0.24058 0.24505 0.24810 0.25322 0.25809 0.26296 0.26756 0.27697 0.27812 0.28141 0.29055 0.29304 0.29824 0.29986 0.30499 0.31130 0.31650 0.33293 0.33881 0.34197 0.35325 0.35713 0.36232 0.37156 0.38147 0.38609 0.40488 0.40952 0.41398 0.41790 0.43300 0.43869 0.45681 0.45969 0.46889 0.47462 0.48460 0.49576 0.51295 0.51591 0.52694 0.54303 0.55204 0.55855 0.58033 0.59770 0.60995 0.64723 0.65242 0.66164 0.66838 0.68272 0.69117 0.70860 0.71247 0.71887 0.72390 0.73317 0.74070 0.74636 0.77508 0.78343 0.79533 0.80311 0.81847 0.83104 0.84370 0.84723 0.85532 0.86792 0.87226 0.87650 0.88412 0.89536 0.89967 0.91520 0.92565 0.95522 0.96056 0.96980 0.98828 0.99060 0.99582 1.00256 1.00885 1.01808 1.03253 1.04012 1.05543 1.07047 1.07451 1.08132 1.10126 1.10582 1.11466 1.12555 1.15583 1.16709 1.21351 1.23952 1.25462 1.27101 1.29156 1.39292 1.40377 1.60717 1.64790 1.65546 1.66193 22.11682 22.28393 22.34061 22.35926 22.39549 22.40827 22.41232 22.43141 22.44968 22.45529 22.47193 22.48501 22.53775 22.56244 22.58990 22.60943 22.61755 22.63537 22.65231 22.66664 22.68274 31.35272 41.42089 41.43026 41.43723 41.45134 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 42 43 44 O O O O N C 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 H H H H H -0.242767 -0.233554 -0.264803 -0.285373 -0.143572 0.093337 0.274887 0.272628 0.306702 0.444384 0.426750 -0.390448 -0.402867 -0.415184 -0.490297 -0.542421 0.144990 -0.492205 0.189447 -0.540923 -0.647913 0.219467 0.205102 -0.202063 -0.527678 -0.525676 0.281878 0.242972 0.270399 0.265266 0.285893 0.266346 0.273089 0.265962 0.296504 0.263363 0.265246 0.264845 0.271496 0.256907 0.246970 0.259242 0.240344 0.253328 1.00000 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 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.242767 -0.233554 -0.264803 -0.285373 -0.143572 0.093337 0.274887 0.272628 0.306702 0.444384 0.426750 -0.108571 -0.159895 -0.144785 -0.225031 -0.256528 0.144990 -0.225859 0.189447 -0.267835 0.177916 0.219467 0.205102 0.328028 0.247696 0.227238 1.00000 -4.66343183e-01 1.13201569e+00 -2.39665440e-01 5.82144206e+02 6.52177803e+00 2.49042679e+02 2.59127591e+00 2.08554312e+00 1.19194826e+02 -0.0006 0.0004 0.0005 2.2400 6.8050 11.8290 28.9709 43.3047 66.0671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9482 43.3022 66.0611 75.2224 84.0175 97.9195 110.4835 123.3161 138.5720 149.6697 155.5710 170.3788 180.3732 205.8339 223.1680 245.9626 272.6926 276.9175 283.8289 314.8601 334.5306 339.6194 349.5313 366.0031 400.1320 419.1082 429.5803 455.0366 470.1667 484.1380 497.3896 523.5792 550.7816 578.6614 591.8563 632.6310 656.4536 657.3145 678.2772 691.7970 697.0245 721.7485 728.1357 737.2324 746.1309 778.1490 792.1895 799.5480 827.9115 833.3047 858.6510 871.6179 885.1484 887.4240 896.9103 910.5869 924.4359 943.0168 966.4917 972.2579 980.9841 1016.3106 1061.5306 1069.4895 1101.6835 1110.2578 1111.9691 1114.6648 1120.9955 1126.0726 1136.6082 1149.0318 1161.9333 1189.4560 1209.2492 1219.6262 1239.6249 1254.3664 1259.9248 1283.7147 1305.2614 1323.8927 1358.1985 1366.0331 1376.3877 1395.0356 1408.3860 1415.1230 1433.0847 1436.3195 1444.9550 1450.7294 1459.6482 1465.1827 1470.0914 1470.8309 1483.0261 1483.8938 1486.8389 1491.7924 1498.4494 1508.5789 1535.3410 1563.9040 1602.9747 1622.9098 1624.6004 1635.1649 2991.1959 3006.0457 3021.9559 3044.0236 3092.2666 3114.0975 3120.0744 3133.5331 3147.3658 3150.7051 3152.0146 3155.3055 3158.8986 3171.7329 3179.1576 3180.6732 3190.2401 3227.5305 5.4136 4.2201 3.4155 4.9419 2.5481 4.5636 1.5535 4.4057 2.1555 2.1936 1.1531 4.0903 4.8630 5.9166 4.8763 4.3486 3.8053 1.8235 2.3768 4.8606 5.7253 4.9965 5.7885 4.1178 3.5343 5.0157 5.8655 4.4887 3.9165 3.7788 5.5034 5.9092 4.4981 5.6821 4.6230 6.4887 6.4293 5.1186 7.9698 7.3860 7.0369 5.2886 4.8025 6.5294 2.7197 3.6225 5.7774 5.7587 1.6452 7.8476 1.5670 1.4681 1.5796 4.3544 1.7067 5.0525 1.6830 5.6789 5.0365 4.3889 1.4643 3.5350 1.4496 4.1198 1.7499 1.3469 1.2481 1.3257 1.0373 2.0598 2.3379 1.3352 1.9060 1.8400 1.4566 2.0755 1.5268 1.8870 1.9051 5.1019 4.0156 2.5143 1.8512 2.0768 3.7751 2.2064 2.5135 5.9638 1.3829 1.2143 2.9978 1.5848 1.0556 1.0888 1.8702 1.0826 1.2276 1.1385 1.1637 1.9184 1.7745 4.6821 4.3218 5.3231 7.6862 7.6988 6.3267 7.8081 1.0302 1.0300 1.0348 1.0539 1.1059 1.1046 1.1033 1.1197 1.1034 1.0901 1.1026 1.1056 1.0929 1.0939 1.0948 1.0940 1.0917 1.0907 0.0027 0.0047 0.0088 0.0165 0.0106 0.0258 0.0112 0.0395 0.0244 0.0290 0.0164 0.0700 0.0932 0.1477 0.1431 0.1550 0.1667 0.0824 0.1128 0.2839 0.3775 0.3395 0.4167 0.3250 0.3334 0.5191 0.6377 0.5476 0.5101 0.5218 0.8022 0.9544 0.8040 1.1210 0.9541 1.5301 1.6324 1.3030 2.1603 2.0826 2.0143 1.6232 1.5002 2.0909 0.8921 1.2924 2.1362 2.1690 0.6644 3.2107 0.6807 0.6571 0.7292 2.0204 0.8089 2.4683 0.8474 2.9755 2.7719 2.4444 0.8302 2.1513 0.9624 2.7764 1.2514 0.9782 0.9093 0.9705 0.7680 1.5389 1.7795 1.0386 1.5161 1.5338 1.2550 1.8190 1.3824 1.7494 1.7818 4.9535 4.0308 2.5964 2.0120 2.2833 4.2137 2.5299 2.9375 7.0366 1.6733 1.4760 3.6877 1.9651 1.3251 1.3772 2.3813 1.3799 1.5908 1.4770 1.5157 2.5153 2.3476 6.2781 6.0024 7.6707 11.6363 11.9470 9.8383 12.3004 5.4310 5.4839 5.5678 5.7538 6.2304 6.3111 6.3282 6.4779 6.4401 6.3755 6.4541 6.4853 6.4256 6.4838 6.5192 6.5209 6.5467 6.6943 0.1286 0.5769 1.6638 1.1416 19.6236 2.6038 7.7976 3.2878 1.3198 5.7713 1.6246 2.1425 1.7540 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