Gaussian 09 GINC-KIMIK2131 CBGUSER 000060789 EM64L-G09RevD.01 4-Jun-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 294.1968999999998 0 1 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3952.inp" -scrdir="/scratch/" chk=000060789.chk nprocshared=8 mem=31GB #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 000060789 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 16 16 16 16 14 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 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 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 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 1 1 1 1 1 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 11 40 18 44 22 45 23 46 8 9 35 7 8 24 25 10 26 27 28 29 11 30 31 12 32 33 13 34 16 17 14 15 18 36 19 37 20 38 21 39 22 22 41 23 42 23 43 1.427 0.9726 1.3623 0.9726 1.3621 0.973 1.361 0.9727 1.4581 1.456 1.0197 1.5304 1.5277 1.0974 1.0973 1.5303 1.0975 1.0973 1.0969 1.0967 1.5336 1.0973 1.0964 1.5073 1.0978 1.0977 1.5129 1.0972 1.3868 1.3869 1.3841 1.3842 1.3948 1.0863 1.3948 1.0861 1.3948 1.0863 1.3949 1.0863 1.3949 1.3949 1.0866 1.3949 1.0868 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 22 23 8 8 9 7 7 7 8 8 24 6 6 6 10 10 26 5 5 5 6 6 28 5 5 5 11 11 30 7 7 7 12 12 32 1 1 1 9 9 13 10 10 16 11 11 14 13 13 18 13 13 19 12 12 20 12 12 21 2 2 14 15 15 22 16 16 23 17 17 23 3 3 18 4 4 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 40 44 45 46 9 35 35 8 24 25 24 25 25 10 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 13 34 13 34 34 16 17 17 14 15 15 18 36 36 19 37 37 20 38 38 21 39 39 14 22 22 22 41 41 23 42 42 23 43 43 18 19 19 20 21 21 108.138 109.0597 108.3177 108.9121 110.8921 109.832 109.774 111.1885 109.4589 109.3762 109.6726 109.9234 107.1312 111.2633 109.4461 109.5965 109.7851 109.9256 106.7158 110.3106 110.2944 109.9271 109.2841 109.1037 107.8732 110.8369 110.1964 108.1539 109.3845 110.3431 107.8719 111.6885 110.131 110.0819 109.4462 109.6071 105.7096 110.2871 108.2113 107.0499 111.485 109.2822 110.4235 119.4358 119.4035 121.1607 119.2323 119.2225 121.5452 119.2285 121.132 119.6318 119.2319 121.4426 119.3256 119.418 121.1201 119.4618 119.4156 121.134 119.4502 119.4572 120.542 120.0008 119.9968 119.6473 120.356 120.0103 119.2777 120.712 120.0061 119.6614 120.3325 120.5594 119.4437 119.9969 119.9664 120.0443 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 40 40 40 44 44 45 45 46 46 9 9 9 35 35 35 8 8 8 35 35 35 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 7 7 32 32 33 33 1 1 9 9 34 34 10 10 17 17 10 10 16 16 11 11 15 15 11 11 14 14 13 13 36 36 13 13 37 37 12 12 38 38 12 12 39 39 2 2 14 14 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 18 18 22 22 23 23 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 13 34 14 22 18 19 20 21 6 28 29 6 28 29 11 30 31 11 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 12 32 33 12 32 33 12 32 33 1 13 34 1 13 34 1 13 34 16 17 16 17 16 17 14 15 14 15 14 15 20 38 20 38 21 39 21 39 18 36 18 36 19 37 19 37 2 22 2 22 22 41 22 41 23 42 23 42 23 43 23 43 3 19 3 19 3 18 3 18 4 21 4 21 4 20 4 20 -171.6885 -49.5012 69.5208 -0.118 179.9354 -0.0062 -179.9861 -0.0303 -179.9822 179.5708 -59.6103 59.2141 -58.9215 61.8973 -179.2782 178.7917 -59.983 57.7106 57.25 178.4753 -63.8311 178.555 57.0491 -59.6608 57.2304 -64.2754 179.0147 -59.8614 178.6328 61.9229 -179.6272 58.9518 -58.7772 -58.4278 -179.8488 62.4223 59.1089 -62.3121 179.959 -178.5388 -56.7098 59.4616 -57.2308 64.5982 -179.2303 59.8685 -178.3025 -62.1311 -59.7769 179.9865 57.6423 178.5204 58.2838 -64.0604 60.0028 -60.2338 177.4219 -90.0418 90.0082 147.7352 -32.2148 32.2304 -147.7196 -63.716 116.33 57.7346 -122.2194 179.4197 -0.5343 -179.9541 0.1559 -0.005 -179.8951 179.961 -0.1637 0.0119 179.8872 -179.958 1.0504 -0.0051 -178.9967 179.9575 -0.0414 0.0046 -179.9944 -179.944 0.0029 -0.9369 179.0099 -0.002 179.9952 179.997 -0.0058 -0.0022 -179.9572 179.8897 -0.0654 -0.0115 179.9449 -179.8889 0.0675 -0.0339 179.9459 -179.9802 -0.0004 179.98 0.0 -0.0171 -179.9972 -179.9496 0.0024 0.0048 179.9568 179.9565 0.0045 0.0003 -179.9517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 12004 LenP2D= 37251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.30D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00186 0.00338 0.00374 0.00417 0.00501 0.00686 0.00855 0.01037 0.01579 0.01602 0.02026 0.02156 0.02156 0.02157 0.02157 0.02158 0.02164 0.02166 0.02175 0.02179 0.02189 0.02194 0.02197 0.02204 0.02206 0.02214 0.02230 0.02241 0.02267 0.02330 0.03511 0.03520 0.04094 0.04339 0.04781 0.04824 0.04842 0.05026 0.05486 0.05539 0.05592 0.06039 0.08212 0.08327 0.08375 0.09014 0.09213 0.09276 0.11983 0.12216 0.12241 0.12521 0.12750 0.12858 0.15274 0.15744 0.15989 0.16000 0.16000 0.16000 0.16003 0.16011 0.16171 0.16267 0.17127 0.17932 0.20008 0.21331 0.21902 0.21931 0.21990 0.22033 0.22113 0.22251 0.22675 0.22855 0.23570 0.24130 0.24547 0.24747 0.24762 0.24975 0.25186 0.25332 0.29117 0.29478 0.29660 0.30708 0.31189 0.31831 0.33776 0.33914 0.33943 0.33960 0.33977 0.33981 0.33989 0.34029 0.34064 0.34094 0.34315 0.35086 0.35193 0.35205 0.35230 0.35245 0.35258 0.35285 0.35792 0.37595 0.38984 0.42335 0.42612 0.43106 0.43288 0.44262 0.45962 0.46498 0.46527 0.46870 0.47394 0.47689 0.47935 0.50289 0.51460 0.52613 0.52815 0.52842 0.52945 0.53138 0.54988 RFO step: Lambda=-6.51074619D-09. 1 2 3 0.00185705 0.00000128 0.00000000 0.00000059 0.00000004 0.00000004 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 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 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 D111 D112 D113 D114 D115 D116 D117 2.80974 1.87157 2.67572 1.86461 2.64150 1.87782 2.66307 1.86942 2.79122 2.78178 1.94694 2.91756 2.91216 2.09328 2.10007 2.93690 2.09547 2.09581 2.11930 2.09621 2.90726 2.09213 2.11667 2.87515 2.09438 2.09403 2.87374 2.09815 2.67793 2.68494 2.68466 2.67470 2.65177 2.07372 2.67222 2.07154 2.67024 2.07301 2.66300 2.07332 2.68704 2.65847 2.06694 2.67392 2.07557 2.67126 2.06764 1.89541 1.95357 1.89699 1.93110 2.00248 1.95686 1.91645 1.96973 1.92446 1.90608 1.89604 1.90556 1.85858 1.96728 1.91609 1.91847 1.90255 1.90133 1.85461 1.93875 1.96624 1.88831 1.90313 1.90842 1.85655 1.92070 1.90747 1.98206 1.89618 1.88650 1.86861 1.96848 1.89355 1.89413 1.92270 1.92062 1.86091 1.82178 1.94921 1.91104 1.97460 1.88466 1.91905 2.11445 2.11230 2.05583 2.09263 2.11022 2.08015 2.08796 2.08007 2.11505 2.11201 2.08786 2.08332 2.11998 2.08367 2.07953 2.12323 2.08253 2.07741 2.18587 1.98356 2.11375 2.08923 2.12281 2.07113 2.08511 2.09684 2.10122 2.08403 2.12308 2.07607 2.09945 2.10049 2.08322 2.14504 2.03996 2.09818 3.12492 -1.01889 1.11089 -0.01821 3.12687 -0.00763 3.14146 0.00367 3.14048 -3.13737 -0.99636 1.05098 -0.93563 1.20538 -3.03047 3.12520 -1.07710 1.00787 0.90271 2.98360 -1.21461 -3.13080 1.02789 -1.00618 1.02855 -1.09594 -3.13001 -1.00793 -3.13242 1.11669 3.13139 0.95433 -1.06896 -1.01199 3.09414 1.07085 1.00823 -1.16883 3.09107 3.13535 -1.01288 1.00263 -1.01570 1.11926 3.13476 1.00105 3.13601 -1.13167 -1.08468 3.07581 0.94776 3.11074 0.98805 -1.14000 1.08881 -1.03388 3.12126 -1.62072 1.48262 2.54396 -0.63588 0.49703 -2.68281 -0.74290 2.41943 1.30646 -1.81439 -2.86806 0.29427 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0.00008 -0.00002 -0.00006 -0.00001 -0.00004 0.00003 -0.00001 0.00010 0.00003 -0.00010 -0.00005 0.00004 -0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 0.00011 -0.00004 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00051 -0.00058 -0.00053 0.00020 0.00023 0.00002 -0.00001 -0.00008 -0.00007 -0.00049 -0.00048 -0.00049 0.00008 0.00009 0.00007 0.00113 0.00117 0.00117 0.00058 0.00062 0.00061 0.00058 0.00059 0.00062 0.00062 0.00063 0.00066 0.00060 0.00060 0.00064 0.00058 0.00049 0.00057 0.00054 0.00046 0.00054 0.00056 0.00047 0.00055 0.00063 0.00062 0.00062 0.00059 0.00058 0.00058 0.00060 0.00059 0.00059 -0.00015 -0.00011 -0.00006 -0.00017 -0.00013 -0.00007 -0.00008 -0.00003 0.00002 -0.00160 -0.00156 -0.00160 -0.00155 -0.00155 -0.00150 -0.00032 -0.00035 -0.00040 -0.00042 -0.00045 -0.00047 0.00006 0.00010 0.00001 0.00006 -0.00008 -0.00006 -0.00003 -0.00001 -0.00001 0.00009 0.00001 0.00011 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00009 -0.00011 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 2.80963 1.87156 2.67569 1.86461 2.64151 1.87781 2.66304 1.86942 2.79112 2.78166 1.94690 2.91758 2.91219 2.09328 2.10007 2.93686 2.09547 2.09581 2.11932 2.09622 2.90730 2.09213 2.11670 2.87516 2.09439 2.09402 2.87375 2.09816 2.67793 2.68494 2.68465 2.67471 2.65178 2.07373 2.67222 2.07155 2.67025 2.07301 2.66300 2.07333 2.68706 2.65848 2.06694 2.67393 2.07557 2.67128 2.06764 1.89549 1.95362 1.89692 1.93115 2.00269 1.95704 1.91662 1.96972 1.92445 1.90610 1.89603 1.90557 1.85859 1.96730 1.91604 1.91848 1.90256 1.90134 1.85461 1.93879 1.96632 1.88829 1.90307 1.90842 1.85652 1.92073 1.90746 1.98216 1.89621 1.88640 1.86857 1.96852 1.89353 1.89417 1.92268 1.92059 1.86090 1.82173 1.94922 1.91115 1.97456 1.88465 1.91903 2.11452 2.11225 2.05581 2.09261 2.11024 2.08016 2.08799 2.08008 2.11501 2.11199 2.08786 2.08333 2.11998 2.08367 2.07952 2.12325 2.08253 2.07739 2.18588 1.98360 2.11370 2.08922 2.12284 2.07111 2.08513 2.09684 2.10120 2.08403 2.12306 2.07608 2.09946 2.10044 2.08326 2.14504 2.03998 2.09815 3.12441 -1.01947 1.11036 -0.01801 3.12710 -0.00760 3.14145 0.00359 3.14041 -3.13786 -0.99684 1.05049 -0.93555 1.20547 -3.03039 3.12633 -1.07593 1.00904 0.90329 2.98422 -1.21400 -3.13022 1.02848 -1.00555 1.02916 -1.09532 -3.12935 -1.00734 -3.13182 1.11733 3.13197 0.95483 -1.06838 -1.01145 3.09460 1.07139 1.00878 -1.16836 3.09162 3.13599 -1.01225 1.00325 -1.01511 1.11984 3.13534 1.00165 3.13660 -1.13109 -1.08483 3.07570 0.94771 3.11056 0.98792 -1.14008 1.08874 -1.03391 3.12128 -1.62233 1.48106 2.54236 -0.63744 0.49548 -2.68432 -0.74322 2.41909 1.30606 -1.81481 -2.86851 0.29380 3.10189 -0.04369 -0.00269 3.13491 -3.10216 0.04473 0.00248 -3.13382 -3.11317 0.04405 0.00806 -3.11790 3.10976 -0.02951 -0.01126 3.13266 -3.13786 -0.00003 -0.01222 3.12561 0.00628 -3.14150 -3.13763 -0.00223 0.00036 3.13681 -3.13725 -0.00080 0.00007 -3.13669 3.13638 -0.00038 -0.00097 3.13324 -3.13921 -0.00500 3.13608 0.00188 0.00049 -3.13371 3.13895 0.00228 0.00252 -3.13415 -3.13945 -0.00249 -0.00256 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.006324 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633981e-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 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 11 40 18 44 22 45 23 46 8 9 35 7 8 24 25 10 26 27 28 29 11 30 31 12 32 33 13 34 16 17 14 15 18 36 19 37 20 38 21 39 22 22 41 23 42 23 43 1.4868 0.9904 1.4159 0.9867 1.3978 0.9937 1.4092 0.9893 1.477 1.4721 1.0303 1.5439 1.541 1.1077 1.1113 1.5541 1.1089 1.1091 1.1215 1.1093 1.5385 1.1071 1.1201 1.5215 1.1083 1.1081 1.5207 1.1103 1.4171 1.4208 1.4207 1.4154 1.4033 1.0974 1.4141 1.0962 1.413 1.097 1.4092 1.0972 1.4219 1.4068 1.0938 1.415 1.0983 1.4136 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 18 22 23 8 8 9 7 7 7 8 8 24 6 6 6 10 10 26 5 5 5 6 6 28 5 5 5 11 11 30 7 7 7 12 12 32 1 1 1 9 9 13 10 10 16 11 11 14 13 13 18 13 13 19 12 12 20 12 12 21 2 2 14 15 15 22 16 16 23 17 17 23 3 3 18 4 4 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 40 44 45 46 9 35 35 8 24 25 24 25 25 10 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 13 34 13 34 34 16 17 17 14 15 15 18 36 36 19 37 37 20 38 38 21 39 39 14 22 22 22 41 41 23 42 42 23 43 43 18 19 19 20 21 21 108.5991 111.9311 108.6894 110.644 114.7338 112.1199 109.8043 112.8575 110.2634 109.2104 108.6353 109.1807 106.4888 112.7169 109.7839 109.9203 109.0081 108.938 106.2614 111.0821 112.6571 108.192 109.0413 109.3447 106.3726 110.0478 109.2902 113.5635 108.6432 108.0883 107.0637 112.7855 108.4924 108.5256 110.1627 110.0436 106.6224 104.38 111.6815 109.4945 113.1361 107.9828 109.9537 121.149 121.0256 117.7906 119.8987 120.9067 119.1841 119.6312 119.1793 121.1833 121.0091 119.6254 119.3654 121.466 119.3855 119.1482 121.6521 119.3202 119.027 125.2409 113.6499 121.1089 119.7038 121.6282 118.667 119.4682 120.1399 120.3912 119.406 121.6435 118.9498 120.2898 120.349 119.3598 122.9015 116.8812 120.2167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 40 40 40 44 44 45 45 46 46 9 9 9 35 35 35 8 8 8 35 35 35 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 7 7 32 32 33 33 1 1 9 9 34 34 10 10 17 17 10 10 16 16 11 11 15 15 11 11 14 14 13 13 36 36 13 13 37 37 12 12 38 38 12 12 39 39 2 2 14 14 15 15 41 41 16 16 42 42 17 17 43 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 18 18 22 22 23 23 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 9 13 34 14 22 18 19 20 21 6 28 29 6 28 29 11 30 31 11 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 12 32 33 12 32 33 12 32 33 1 13 34 1 13 34 1 13 34 16 17 16 17 16 17 14 15 14 15 14 15 20 38 20 38 21 39 21 39 18 36 18 36 19 37 19 37 2 22 2 22 22 41 22 41 23 42 23 42 23 43 23 43 3 19 3 19 3 18 3 18 4 21 4 21 4 20 4 179.0446 -58.378 63.6492 -1.0433 179.1567 -0.437 179.9923 0.2101 179.9362 -179.7583 -57.0872 60.2165 -53.6078 69.0633 -173.633 179.0606 -61.7133 57.7467 51.7217 170.9478 -69.5921 -179.3817 58.894 -57.6496 58.9313 -62.793 -179.3366 -57.7503 -179.4745 63.9819 179.4153 54.6792 -61.2467 -57.9827 177.2812 61.3552 57.7671 -66.969 177.105 179.6425 -58.0335 57.4462 -58.1952 64.1288 179.6086 57.356 179.68 -64.8402 -62.1476 176.2312 54.3029 178.2321 56.6109 -65.3174 62.3844 -59.2369 178.8348 -92.8607 84.9476 145.7583 -36.4334 28.4778 -153.7139 -42.5652 138.6232 74.8549 -103.9567 -164.3279 16.8606 177.7221 -2.5091 -0.155 179.6139 -177.736 2.5664 0.1439 -179.5538 -178.371 2.5191 0.4611 -178.6488 178.1748 -1.6926 -0.6452 179.4875 -179.7868 -0.0008 -0.6952 179.0908 0.3602 -179.9947 -179.7722 -0.127 0.02 179.7241 -179.7494 -0.0453 0.0026 -179.7202 179.7012 -0.0216 -0.0526 179.5224 -179.8618 -0.2868 179.682 0.1073 0.0263 -179.5484 179.8493 0.132 0.1459 -179.5714 -179.8768 -0.1429 -0.1465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 294.1968999999998 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175018 0.000000 6.239912 2.779705 0.000000 12.844854 15.122055 16.840874 0.000000 2.879765 6.591417 7.790485 10.150785 0.000000 5.133094 8.695175 10.101957 7.865376 2.450813 0.000000 6.528527 9.576673 11.112667 6.368689 3.808013 1.530375 0.000000 4.216514 7.247871 8.652220 8.769699 1.458135 1.527705 2.523090 0.000000 2.430157 5.225774 6.368003 11.109734 1.456012 3.753537 4.923023 2.400070 0.000000 7.594762 11.015712 12.534146 5.641979 4.976900 2.526341 1.530277 3.883383 6.241689 0.000000 1.426974 4.881093 5.643141 12.533394 2.461785 4.911599 6.242098 3.764601 1.533583 7.437688 0.000000 8.950617 11.990812 13.589040 4.134674 6.280515 3.869273 2.513675 5.036204 7.435640 1.507305 8.733324 0.000000 2.382150 3.639071 4.130216 13.591679 3.801887 6.225685 7.440761 4.917938 2.518020 8.737715 1.512932 9.953214 0.000000 2.964560 2.381260 3.663864 13.716740 4.395977 6.683993 7.759143 5.288927 3.036539 9.131785 2.500013 10.253704 1.384125 0.000000 3.419146 4.151901 3.655088 14.556190 4.791464 7.196587 8.429082 5.934547 3.591432 9.693494 2.499923 10.919212 1.384166 2.415856 0.000000 9.529354 12.359060 14.176175 3.658336 7.022409 4.679243 3.327083 5.756941 8.125061 2.499909 9.440608 1.386751 10.622380 10.772976 11.690386 0.000000 9.777739 12.688994 14.113407 3.658936 6.981864 4.659808 3.326485 5.725810 8.076525 2.499650 9.394872 1.386928 10.570947 10.945005 11.425480 2.416000 0.000000 4.252818 1.362325 2.394380 14.817772 5.744782 8.006621 9.014459 6.568276 4.340156 10.426492 3.781740 11.492947 2.397237 1.394824 2.789618 11.993742 12.139708 0.000000 4.581325 3.663982 2.381016 15.598096 6.052771 8.439259 9.597174 7.098485 4.744986 10.921818 3.781678 12.090440 2.397281 2.789689 1.394785 12.824136 12.574613 2.415992 0.000000 10.840818 13.396723 15.245674 2.386382 8.297461 5.982813 4.549768 6.972177 9.331884 3.781542 10.699029 2.401821 11.824424 11.922424 12.884232 1.394822 2.789649 13.093708 13.975159 0.000000 11.059826 13.701662 15.187321 2.387239 8.263224 5.967693 4.549385 6.946532 9.289686 3.781477 10.658736 2.402030 11.778266 12.078091 12.644400 2.789736 1.394920 13.227532 13.746571 2.415860 0.000000 4.918019 2.394343 1.362127 15.720799 6.454371 8.796565 9.859622 7.372302 5.048226 11.254386 4.281063 12.353509 2.768132 2.415949 2.415923 12.963478 12.904947 1.394863 1.394927 14.072202 14.018304 0.000000 11.544780 14.034583 15.725115 1.361036 8.850626 6.531078 5.051296 7.494613 9.860395 4.280944 11.256728 2.773639 12.359866 12.532304 13.327211 2.416112 2.416066 13.675050 14.407057 1.394918 1.394827 14.569166 0.000000 5.340297 9.204919 10.351219 8.175392 2.689572 1.097393 2.159920 2.160305 4.044517 2.741166 5.028140 4.138808 6.401676 7.062820 7.209574 5.162504 4.711758 8.384166 8.508142 6.441939 6.086795 9.030380 6.833700 0.000000 4.940278 8.822475 10.364064 8.210033 2.698713 1.097332 2.158816 2.163454 4.056698 2.760881 5.031062 4.166611 6.407988 6.813303 7.459913 4.761744 5.172268 8.178103 8.724145 6.134836 6.458727 9.040306 6.867219 1.765738 0.000000 6.927200 9.626581 11.015557 6.212220 4.086426 2.159858 1.097530 2.736563 5.028766 2.164101 6.418773 2.740115 7.512003 7.858933 8.400759 3.719792 3.104270 9.040858 9.515624 4.733088 4.266412 9.804600 4.958450 2.515106 3.064560 0.000000 6.637334 9.291864 11.054860 6.248262 4.106407 2.161592 1.097276 2.759584 5.059791 2.165701 6.437871 2.762808 7.538604 7.661209 8.636134 3.124486 3.750888 8.877678 9.731512 4.293987 4.769183 9.839621 4.993096 3.066537 2.500318 1.761066 0.000000 4.376992 6.857416 8.567869 8.683759 2.106887 2.155001 2.748257 1.096938 2.655612 4.175825 4.071689 5.166159 5.054731 5.133893 6.215490 5.644525 5.982349 6.369123 7.269225 6.810089 7.092616 7.335444 7.456636 3.063421 2.503786 3.057886 2.528844 0.000000 4.832635 7.353741 8.561551 8.644113 2.102102 2.152482 2.743966 1.096661 2.646793 4.156457 4.076587 5.136889 5.055940 5.471229 5.920491 5.981366 5.580376 6.641964 7.016665 7.082518 6.747330 7.332528 7.418816 2.497985 3.063721 2.499284 3.087795 1.773232 0.000000 3.370013 5.352246 6.216636 11.038339 2.104075 4.067032 5.063263 2.656663 1.097279 6.438055 2.161697 7.529314 2.744628 3.318656 3.532765 8.311621 7.999009 4.425802 4.588538 9.441604 9.167637 4.960721 9.829932 4.250008 4.616938 4.927680 5.270606 3.018184 2.428424 0.000000 2.697799 4.672280 6.258340 11.020326 2.077690 4.025497 5.017392 2.606937 1.096389 6.406170 2.173245 7.502271 2.774341 2.757274 4.040220 8.024644 8.237960 4.035318 5.000503 9.190220 9.377063 4.998542 9.809672 4.569417 4.227583 5.184587 4.912629 2.383922 2.959311 1.773272 0.000000 7.717421 11.407946 12.720794 6.095794 5.084649 2.747643 2.168690 4.164380 6.407121 1.097782 7.498352 2.139827 8.847725 9.397078 9.686896 3.341989 2.633715 10.703986 10.959284 4.498568 4.000745 11.422652 4.759961 2.504481 3.077147 2.532252 3.075698 4.701768 4.340731 6.543944 6.748231 0.000000 7.485795 11.140174 12.768765 6.098480 5.121966 2.768563 2.167970 4.192869 6.448703 1.097654 7.536854 2.141777 8.889420 9.249341 9.910381 2.637061 3.343297 10.581618 11.164054 4.003976 4.500684 11.467988 4.762809 3.078701 2.548861 3.074227 2.517187 4.386633 4.709714 6.817879 6.556888 1.749999 0.000000 2.039186 5.762736 6.110821 12.720711 2.691159 5.018578 6.414292 4.056992 2.160340 7.497499 1.097216 8.842514 2.156709 3.407919 2.577863 9.674133 9.410798 4.553383 3.970445 10.948990 10.717089 4.775886 11.424404 4.892640 5.197134 6.541521 6.784551 4.611999 4.272196 2.512809 3.072714 7.396733 7.635777 0.000000 2.513397 6.733139 8.091235 10.399301 1.019659 2.646338 4.067958 2.043207 2.040641 5.081779 2.644428 6.448469 4.051354 4.557261 5.133349 7.068632 7.304078 5.949331 6.401351 8.396490 8.595689 6.745338 9.080953 2.980857 2.458027 4.580807 4.269321 2.412680 2.950195 2.950986 2.390603 5.247418 5.005181 2.960109 0.000000 2.871341 2.613138 4.540940 13.086083 4.109356 6.220836 7.223735 4.856527 2.886135 8.592481 2.712894 9.675623 2.156482 1.086254 3.402597 10.082712 10.458222 2.150284 3.875839 11.221980 11.560531 3.397785 11.913348 6.744761 6.260256 7.415074 7.004346 4.513687 5.175933 3.379067 2.258447 8.963952 8.644150 3.775470 4.144350 0.000000 3.672977 5.237944 4.525153 14.608550 4.834684 7.167796 8.454436 6.040012 3.857582 9.625934 2.718004 10.894100 2.159596 3.404530 1.086075 11.762228 11.333289 3.875640 2.146821 12.976408 12.588965 3.395567 13.358764 7.015887 7.461404 8.403316 8.794603 6.498675 5.988139 3.740839 4.543028 9.496971 9.864644 2.329990 5.212461 4.306786 0.000000 9.104806 11.977279 13.920667 4.531759 6.801143 4.566009 3.404070 5.617656 7.902615 2.716057 9.162493 2.158770 10.349806 10.430281 11.489801 1.086304 3.404043 11.665548 12.621824 2.148505 3.876004 12.702205 3.396853 5.187931 4.422030 4.050198 2.992812 5.381590 6.023343 8.221298 7.716582 3.683051 2.456836 9.470190 6.706548 9.671304 11.615343 0.000000 9.562976 12.577422 13.806535 4.532489 6.726423 4.530571 3.403128 5.560734 7.813495 2.715788 9.078400 2.159042 10.255575 10.744947 11.004509 3.404071 1.086265 11.931783 12.166036 3.875877 2.148435 12.595554 3.396690 4.356637 5.179508 2.985829 4.078771 5.997146 5.292933 7.648498 8.107545 2.453460 3.683454 8.984756 7.142368 10.358018 10.828434 4.307778 0.000000 0.972615 5.153089 5.947368 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3.823169 1.538453 7.525552 0.000000 8.906681 12.799206 13.972666 4.256898 6.391063 3.936557 2.561581 5.131847 7.612957 1.521462 8.857131 0.000000 2.488774 3.776285 4.238156 13.913408 3.834035 6.313059 7.597201 5.032889 2.553021 8.888495 1.520718 10.154662 0.000000 2.938971 2.503386 3.732868 14.343804 4.600213 6.994361 8.181799 5.647694 3.261243 9.524595 2.546500 10.722340 1.420661 0.000000 3.704763 4.215545 3.720785 14.700058 4.742910 7.165842 8.436234 5.909920 3.527044 9.716236 2.554807 10.975838 1.415388 2.445933 0.000000 9.505052 13.249499 14.642269 3.754157 7.176418 4.799234 3.443288 5.906487 8.347764 2.559987 9.606508 1.417100 10.880419 11.298121 11.815921 0.000000 9.798942 13.537188 14.512650 3.700734 7.126578 4.754050 3.373876 5.835437 8.284538 2.561625 9.566135 1.420808 10.809167 11.460141 11.495535 2.429888 0.000000 4.296901 1.415927 2.445555 15.478135 5.923970 8.306736 9.438356 6.905244 4.522014 10.825506 3.832970 11.978236 2.441045 1.403258 2.804684 12.549052 12.663663 0.000000 4.869876 3.680572 2.433138 15.817356 6.050827 8.464802 9.671429 7.134476 4.733495 11.006366 3.858510 12.216492 2.462754 2.836799 1.414080 13.027219 12.706277 2.441821 0.000000 10.826140 14.342172 15.743323 2.480810 8.458328 6.110773 4.669542 7.124309 9.563569 3.864955 10.880825 2.468869 12.103689 12.481479 13.020374 1.413032 2.817607 13.689159 14.191502 0.000000 11.084664 14.608472 15.619284 2.405312 8.413169 6.072767 4.616453 7.062776 9.505470 3.864519 10.842166 2.471010 12.036451 12.627169 12.724956 2.821530 1.409199 13.792821 13.892128 2.452265 0.000000 5.112590 2.375290 1.397820 16.188817 6.556097 8.976491 10.129037 7.573282 5.143950 11.517813 4.360786 12.683858 2.840369 2.460251 2.439305 13.370706 13.255016 1.421923 1.406803 14.507629 14.397588 0.000000 11.550565 14.985387 16.202990 1.409238 9.007023 6.649737 5.147050 7.628993 10.086254 4.369814 11.443698 2.848926 12.636046 13.100389 13.438420 2.442539 2.437244 14.272389 14.592440 1.414976 1.413571 14.987918 0.000000 5.259461 9.676564 10.495876 8.380884 2.711867 1.107717 2.189818 2.166289 4.100493 2.826093 5.030600 4.244061 6.432865 7.303822 7.120720 5.310343 4.863133 8.607763 8.467084 6.608698 6.249197 9.137324 7.003298 0.000000 4.803165 9.304983 10.557000 8.369569 2.720156 1.111309 2.178935 2.176044 4.107453 2.801729 5.028076 4.217703 6.456828 7.045865 7.436904 4.860738 5.263221 8.411829 8.755198 6.243878 6.562597 9.191460 6.976525 1.777874 0.000000 6.935954 10.454554 11.385850 6.333632 4.180193 2.184533 1.108875 2.813143 5.205916 2.183470 6.558136 2.790945 7.725854 8.369357 8.428566 3.842763 3.129051 9.549542 9.612800 4.861957 4.313320 10.128261 5.050401 2.545650 3.098497 0.000000 6.580351 10.087460 11.417180 6.342753 4.170254 2.186421 1.109054 2.805609 5.191218 2.182689 6.537202 2.783372 7.724208 8.122585 8.675395 3.226149 3.746065 9.349439 9.844151 4.382408 4.780358 10.152831 5.039513 3.106274 2.541831 1.774357 0.000000 4.374284 7.581399 8.895438 8.783829 2.171546 2.181800 2.772577 1.121486 2.780369 4.226179 4.195683 5.218428 5.251678 5.589814 6.271256 5.755382 6.025362 6.807429 7.388812 6.907617 7.134269 7.626945 7.520566 3.091965 2.552864 3.098743 2.542950 0.000000 4.809931 8.011523 8.794446 8.861974 2.105989 2.176649 2.824535 1.109267 2.729186 4.267385 4.139292 5.284109 5.173937 5.875935 5.843229 6.188083 5.730704 7.018176 7.003648 7.296516 6.907194 7.528450 7.608154 2.502523 3.092054 2.613116 3.165487 1.785930 0.000000 3.363039 5.788051 6.314473 11.361156 2.114092 4.167415 5.229661 2.755711 1.107105 6.624876 2.163672 7.761964 2.764218 3.595949 3.354448 8.595493 8.257499 4.645730 4.477589 9.740491 9.438448 5.025747 10.119427 4.318372 4.688415 5.145885 5.438684 3.145195 2.533953 0.000000 2.621749 5.059004 6.343195 11.378009 2.177117 4.223591 5.266445 2.797200 1.120093 6.668077 2.165987 7.791487 2.781190 2.969548 3.949292 8.364362 8.538833 4.195613 4.951379 9.529135 9.681784 5.055794 10.130974 4.733797 4.402643 5.471449 5.165885 2.625757 3.132459 1.791101 0.000000 7.672348 12.045132 12.987233 6.248651 5.177353 2.794174 2.176307 4.234009 6.547837 1.108296 7.578973 2.169241 8.974622 9.755164 9.683924 3.404477 2.733852 11.059785 11.009612 4.596101 4.117581 11.645390 4.874780 2.585862 3.115724 2.526015 3.089224 4.754485 4.435694 6.718935 7.000949 0.000000 7.344162 11.722924 13.009983 6.267965 5.162994 2.789982 2.176606 4.224995 6.530819 1.108112 7.554020 2.167585 8.967115 9.538484 9.893816 2.697110 3.431405 10.882177 11.206960 4.094358 4.614131 11.661690 4.873328 3.133179 2.553278 3.089852 2.530348 4.409485 4.780119 6.941809 6.760102 1.777321 0.000000 2.131970 5.907699 6.233030 12.887098 2.648703 4.980558 6.422240 4.055099 2.157383 7.505960 1.110294 8.891286 2.167426 3.446962 2.652784 9.762456 9.519891 4.599835 4.060444 11.060233 10.841912 4.858211 11.548729 4.814599 5.115490 6.605811 6.811142 4.679458 4.277535 2.507258 3.076648 7.396341 7.573069 0.000000 2.383722 7.082667 8.237162 10.598433 1.030277 2.683859 4.136950 2.095035 2.063031 5.155236 2.609236 6.544288 4.064463 4.709768 5.116041 7.215866 7.435713 6.098288 6.432460 8.553388 8.738739 6.852803 9.233711 2.970859 2.475225 4.677526 4.367281 2.559758 2.985066 2.968917 2.539199 5.307009 5.027552 2.842532 0.000000 2.652721 2.796970 4.626478 13.891224 4.411259 6.663553 7.808005 5.371642 3.222747 9.122810 2.737953 10.296662 2.177760 1.097366 3.436959 10.756508 11.136308 2.183572 3.934027 11.937455 12.281477 3.460077 12.649758 7.106154 6.591198 8.107698 7.638671 5.152907 5.765724 3.808696 2.660376 9.451774 9.046646 3.785998 4.359201 0.000000 4.019567 5.311152 4.602521 14.536939 4.677610 6.984150 8.277280 5.853704 3.689655 9.478823 2.761091 10.762919 2.176917 3.439875 1.096212 11.704940 11.202232 3.900888 2.172925 12.920303 12.459697 3.428765 13.264709 6.774034 7.320659 8.216648 8.652302 6.396600 5.706622 3.394443 4.372619 9.325672 9.705958 2.408815 5.115915 4.341839 0.000000 9.065516 12.860108 14.404887 4.645035 6.960848 4.695603 3.543059 5.786231 8.131590 2.764579 9.325136 2.176496 10.611680 10.945732 11.640126 1.096989 3.427722 12.218428 12.854237 2.170262 3.918481 13.124953 3.432744 5.328041 4.523261 4.201811 3.151975 5.534426 6.250105 8.512053 8.073836 3.723063 2.483126 9.547811 6.860318 10.322206 11.595899 0.000000 9.605778 13.382969 14.167196 4.569590 6.866560 4.610310 3.419578 5.654006 8.013335 2.764611 9.248572 2.179253 10.478895 11.240717 11.050474 3.426831 1.097154 12.426164 12.265393 3.914720 2.165640 12.912069 3.427247 4.498656 5.263996 2.959496 4.049209 6.024084 5.413835 7.890185 8.391919 2.548085 3.766085 9.097590 7.265091 11.016238 10.670416 4.338744 0.000000 0.990391 5.260995 6.327560 13.812176 3.710551 5.914022 7.370575 5.104916 3.266901 8.360744 2.032467 9.769656 2.660485 3.083615 3.700983 10.376052 10.667974 4.294126 4.774335 11.716860 11.975638 5.021691 12.454239 6.026586 5.609879 7.848388 7.517395 5.358614 5.726866 4.137855 3.532273 8.441290 8.125604 2.414007 3.238727 2.928078 4.014605 9.912534 10.448895 0.000000 5.825128 4.531829 2.649277 16.496576 6.860870 9.220193 10.412431 7.922180 5.602357 11.728591 4.747854 12.929835 3.461178 3.930398 2.195030 13.807187 13.335076 3.427154 1.093778 14.957488 14.516134 2.156794 15.285684 9.131818 9.573517 10.279370 10.650365 8.252235 7.693748 5.219555 5.914010 11.660867 11.984201 4.765762 7.298849 5.027631 2.525336 13.690382 12.825730 5.683473 0.000000 11.389225 14.790013 16.330155 2.746264 9.160041 6.881949 5.491288 7.845569 10.229543 4.741045 11.538557 3.460099 12.741230 13.023122 13.725324 2.182101 3.915929 14.220407 14.874928 1.098343 3.449279 15.110414 2.186547 7.466475 6.902498 5.773882 5.051265 7.513719 8.092595 10.467943 10.102917 5.541982 4.792625 11.787548 9.186147 12.409159 13.688233 2.498848 5.013039 12.275054 15.681693 0.000000 11.837353 15.258481 16.132528 2.597692 9.101270 6.836098 5.422831 7.760200 10.148049 4.751285 11.489874 3.468429 12.643576 13.284389 13.241533 3.915524 2.191081 14.411319 14.381347 3.435641 1.094148 14.937860 2.166250 6.911679 7.421551 4.953079 5.663986 7.892157 7.476447 9.980426 10.370582 4.842555 5.577167 11.439347 9.505418 13.004504 12.926285 5.012413 2.515742 12.726080 14.944851 4.342494 0.000000 5.071943 0.986709 3.681631 15.741386 6.804063 8.980927 9.986185 7.609780 5.510634 11.367500 5.068790 12.428874 4.009120 2.604468 4.730272 12.787299 13.239528 2.005507 4.433573 13.869900 14.289449 3.234770 14.582785 9.487408 8.945154 10.209850 9.684636 7.232850 7.875246 5.837214 4.822629 11.773488 11.315974 6.030037 6.816871 2.485052 5.816200 12.338377 13.161125 5.122223 5.367077 14.259400 14.988557 0.000000 6.696991 2.146661 0.993699 17.551877 8.258288 10.624462 11.692275 9.174474 6.816063 13.125531 6.143646 14.222351 4.648101 3.848775 4.396653 14.806498 14.818393 2.450240 3.245915 15.887077 15.895896 1.957427 16.402234 10.890743 10.805935 11.694414 11.590257 9.063592 9.140665 6.724245 6.506930 13.344282 13.248446 6.750276 8.511179 4.566643 5.367097 14.519775 14.539982 6.571703 3.611263 16.416457 16.445830 3.106372 0.000000 13.223167 16.417807 17.765685 0.989252 10.770334 8.465409 6.955394 9.369257 11.787444 6.229918 13.176104 4.726563 14.323227 14.675753 15.178022 3.941124 4.419752 15.811448 16.286906 2.540200 3.244588 16.590006 1.986850 8.908717 8.714197 6.894627 6.665845 9.119045 9.372565 11.839863 11.717885 6.807032 6.584984 13.360634 10.961191 14.159851 15.070238 4.660022 5.373944 14.139190 17.008787 2.383123 3.568931 15.956860 17.898512 0.000000 0.7733777 0.0477748 0.0473084 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 11818 LenP2D= 36586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.10D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1053.49874783567 -1053.62764944957 -0.128901613903 -1053.92508180748 -0.297432357908 -1053.94586641897 -0.020784611485 -1053.95748481917 -0.011618400206 -1053.95916094005 -0.001676120882 -1053.95920038230 -0.000039442249 -1053.95920630128 -0.000005918977 -1053.95867136357 0.000534937708 -1053.95867203484 -0.000000671270 -1053.95867191979 0.000000115054 -1053.95867236804 -0.000000448251 -1053.95867237543 -0.000000007396 -1053.95867237575 -0.000000000318 -1053.95867237585 -0.000000000094 -1053.95867237587 -0.000000000022 -1053.95867238 16 1.050496329778e+03 -5.869162897175e+03 2.060409391004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 4160749568 MDV= 3429865884 LenX= 3429865884 LenY= 3429789267 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62097174e-03 -5.55450641e-01 -1.27229055e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 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 1 1 1 1 1 -0.023158905 0.003331789 -0.033395569 0.025518691 -0.029054135 -0.006738357 0.023863875 -0.006438867 0.011415328 -0.025175225 -0.012973403 0.019590385 -0.000336616 0.006321665 0.012451831 -0.001285447 -0.007860899 0.003627784 0.003911338 0.007108897 -0.001955586 -0.007513139 0.013192999 -0.000397283 0.004527264 0.013922560 -0.007244858 -0.004665565 -0.000518725 -0.000192890 0.006775588 -0.013354009 0.021023667 0.026441095 0.023256576 -0.006169591 -0.030257370 0.017980076 0.004514552 0.007335334 -0.007701480 -0.003012164 0.010947715 0.002931541 0.010549929 -0.007734058 -0.008081663 -0.008666886 -0.009586249 -0.005681732 0.009316236 -0.025708412 0.022555184 0.000563094 0.005798408 0.005205673 0.007982717 0.003884606 -0.001076305 -0.013084131 -0.004663434 -0.000253920 0.018199492 -0.001583461 0.007727293 0.005896918 0.013587451 0.008279558 -0.004055324 0.002056889 0.004632332 0.003710733 0.000709627 0.003999036 -0.007161816 -0.001229610 -0.003181147 0.006177534 -0.001465139 -0.005778428 -0.004505168 -0.003130943 -0.014548769 -0.007441621 0.001426578 -0.002773144 0.006358482 0.001156317 -0.000211190 0.005057912 0.008546279 -0.014400774 -0.006917757 0.002661141 0.004190955 0.005215410 0.002483115 0.001894800 -0.006610086 -0.002414056 0.001892199 0.011636180 0.002341848 0.007961565 -0.006714917 -0.005858703 -0.000384734 -0.005197579 -0.002986740 0.004866404 0.002625481 0.003504016 0.002094523 -0.005138356 0.003083602 0.003723644 0.004018331 0.011622213 0.007112461 -0.004609723 0.006036464 -0.002319276 0.002225483 -0.004973773 -0.004489267 -0.005988449 -0.004941727 -0.002403401 0.003721361 -0.006544347 -0.006936901 -0.010614353 0.005515409 -0.015669793 -0.009422213 -0.008521944 -0.008089765 -0.010644163 0.033395569 0.010359698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.98818304808 -1053.98824167754 -0.000058629455 -1053.98824103827 0.000000639268 -1053.98824204985 -0.000001011582 -1053.98824206929 -0.000000019435 -1053.98824207962 -0.000000010337 -1053.98824207993 -0.000000000302 -1053.98824207995 -0.000000000022 -1053.98824207997 -0.000000000017 -1053.98824208 9 1.048782421096e+03 -5.802216906407e+03 2.028141581603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 4160749568 MDV= 3429865884 LenX= 3429865884 LenY= 3429789267 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.811757 -18.789665 -18.788943 -18.764340 -13.968161 -9.975230 -9.969532 -9.963698 -9.955551 -9.915977 -9.915659 -9.915299 -9.910695 -9.909094 -9.908761 -9.906960 -9.905646 -9.904403 -9.902145 -9.900001 -9.894159 -9.889909 -9.886681 -0.991786 -0.965575 -0.963012 -0.930120 -0.813250 -0.783340 -0.774477 -0.720877 -0.704817 -0.683914 -0.680765 -0.675460 -0.650389 -0.618939 -0.587892 -0.573117 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22.504025 22.521763 22.545250 22.569273 22.577189 22.594317 22.611715 22.637266 22.652678 22.655408 22.682307 22.685510 22.700183 22.701745 22.777148 22.782409 31.534292 41.495409 41.501222 41.521515 41.526078 29.117394 29.116945 29.117051 29.118712 22.048644 15.955627 15.955822 15.957510 15.958913 15.957432 15.954253 15.954120 15.959044 15.954870 15.955055 15.954890 15.955505 15.955179 15.955073 15.954745 15.957027 15.958219 15.957553 2.503561 2.581739 2.676131 2.503141 1.771785 1.592018 1.519783 1.429352 1.687856 1.700434 1.633497 1.601337 1.693565 1.671752 1.582480 1.656528 1.528547 1.561705 1.462609 1.621955 1.309507 1.615013 1.555450 1.449131 1.560270 1.404253 1.235434 1.272210 1.270360 1.381833 1.259542 1.306202 1.293491 1.325741 1.383658 1.189204 1.429854 1.515639 1.276949 1.418491 1.664666 1.384106 1.545784 1.589398 1.666231 1.636083 1.944460 2.046884 1.459287 1.452381 1.357482 1.522243 1.716658 1.633285 1.061535 1.647625 2.031048 1.132827 1.620105 1.803806 1.680693 1.633029 1.541885 1.365187 1.713963 1.641197 1.565110 1.465418 1.503526 1.684738 1.189243 1.207111 1.161574 1.832613 1.701721 1.473640 1.225903 1.388617 1.421017 1.493174 1.437696 1.440788 1.447521 1.497496 1.444633 1.460664 1.479019 1.320617 1.267152 1.388298 1.456714 1.661335 1.401027 2.043518 1.592728 1.304104 1.281754 1.284816 1.421883 1.186450 1.595462 1.288933 1.495761 1.444073 1.426506 1.537511 1.415587 1.340062 1.340926 1.580688 1.473061 1.164165 1.114438 1.617803 1.548226 1.369621 1.405880 1.348129 1.628784 1.357929 1.975861 1.443917 1.904160 1.660143 1.833305 1.988365 1.754372 1.844308 1.781939 1.983994 1.830563 1.771036 1.759419 2.211509 1.654914 1.987811 2.135299 1.722030 2.124528 1.995469 1.618246 2.261115 1.740188 2.235876 1.935145 2.320781 1.940956 2.103135 2.134704 2.193221 1.972796 2.072967 2.187227 2.014973 2.320101 1.956538 2.072751 2.332409 2.318316 2.468179 2.455876 3.205742 2.987607 2.731513 2.214398 2.492790 2.119721 1.789192 2.591549 2.482570 2.374944 2.342934 2.341645 2.438373 2.483375 2.377494 2.358354 2.417529 2.521404 2.546566 2.623014 2.802368 2.972579 2.991884 3.007294 3.056317 2.774384 2.800719 3.036281 2.743041 2.934334 2.958270 2.859475 2.928056 2.885951 2.921444 2.680278 3.044614 2.790856 2.953591 2.769469 2.993199 2.886502 2.907798 2.874600 2.870922 2.757517 2.651354 2.812183 2.627637 2.702012 2.646071 2.665029 2.638956 2.622867 2.657613 2.753838 2.739733 2.831336 2.784996 2.723848 2.884419 2.873666 2.952593 2.995390 3.567870 4.803376 4.952402 5.071393 5.098325 57.407598 57.407028 57.412670 57.412786 57.408198 57.409548 57.408291 57.404218 57.405020 57.395132 57.398081 57.384342 57.372801 57.387588 57.395914 57.399911 57.384027 57.382750 80.072644 105.848272 105.848081 105.845668 105.844986 1.048782421096D+03 PT5100S Sun Jun 4 12:09:17 2017 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 45 46 O O O O N 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 H H H H H -0.454021 -0.455610 -0.412287 -0.413885 -0.241520 -0.385210 -0.386510 -0.407457 -0.407468 -0.577870 -0.275920 0.542428 0.566595 -0.577502 -0.506167 -0.414668 -0.408184 0.180449 -0.317158 -0.435850 -0.366948 0.129443 0.305154 0.220079 0.188460 0.212772 0.209996 0.181928 0.210871 0.235368 0.193394 0.210067 0.208293 0.227193 0.259629 0.243687 0.252040 0.241552 0.245825 0.352916 0.256580 0.216478 0.249064 0.374285 0.377835 0.351856 0.00000 -9.97523 -9.96953 -9.96370 -9.95555 -9.91598 -9.91566 -9.91530 -9.91070 -9.90909 -9.90876 -9.90696 -9.90565 -9.90440 -9.90214 -9.90000 -9.89416 -9.88991 -9.88668 -0.99179 -0.96558 -0.96301 -0.93012 -0.81325 -0.78334 -0.77448 -0.72088 -0.70482 -0.68391 -0.68076 -0.67546 -0.65039 -0.61894 -0.58789 -0.57312 -0.55909 -0.54923 -0.53159 -0.52414 -0.51408 -0.50571 -0.49248 -0.48923 -0.46591 -0.43501 -0.43417 -0.42214 -0.41968 -0.41003 -0.40146 -0.39421 -0.38922 -0.38634 -0.38054 -0.37447 -0.36930 -0.36246 -0.35457 -0.34705 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85948 0.94239 0.92923 1.17626 1.22738 1.02992 0.40257 0.44318 0.32997 1.13225 0.85954 0.93946 0.90250 1.20116 1.18711 1.07754 0.45071 0.43251 0.31014 1.13230 0.85945 0.94810 0.89950 1.10571 1.15746 1.19365 0.35955 0.37133 0.40237 1.13231 0.85944 0.94858 0.89939 1.10052 1.20964 1.14256 0.35071 0.43432 0.35988 1.15934 0.83100 0.83233 0.76384 0.89048 1.06621 1.09320 0.06803 0.31198 0.26191 1.17429 0.81420 0.72390 0.62027 0.85699 0.88545 0.91540 0.05912 0.14905 0.17880 1.17432 0.81422 0.72572 0.61494 0.84763 0.88146 0.91822 0.04471 0.14181 0.20803 1.17434 0.81425 0.73064 0.62178 0.81574 0.87447 0.93322 0.03108 0.13744 0.24038 1.17434 0.81417 0.73506 0.61240 0.81150 0.87748 0.94384 0.01782 0.12446 0.25673 1.17427 0.81417 0.72066 0.69412 0.85890 0.88636 0.92732 0.07172 0.16012 0.26164 1.17444 0.81394 0.73703 0.64922 0.90355 0.91800 0.72535 0.11917 0.19949 0.03253 1.17439 0.81399 0.75306 0.40141 0.86753 0.81091 0.90338 -0.05213 0.07677 -0.26627 1.17436 0.81398 0.75151 0.40002 0.87266 0.83987 0.88391 -0.06972 -0.06367 -0.11420 1.17429 0.81404 0.73978 0.56237 0.87881 0.85264 0.91194 0.14018 0.19920 0.25450 1.17437 0.81408 0.74737 0.56369 0.87477 0.85641 0.88637 0.15122 0.24104 0.15624 1.17440 0.81404 0.75207 0.54869 0.86905 0.80932 0.92943 0.13527 0.18952 0.17779 1.17440 0.81404 0.75200 0.55007 0.87191 0.81338 0.92293 0.13710 0.22201 0.12888 1.17438 0.81398 0.76444 0.31941 0.90768 0.80345 0.84025 0.04459 0.12189 0.02443 1.17434 0.81412 0.74915 0.53066 0.89196 0.84016 0.89708 0.11288 0.13182 0.16839 1.17433 0.81415 0.74405 0.53012 0.88727 0.84540 0.90056 0.16770 0.24496 0.07877 1.17434 0.81412 0.74925 0.53841 0.88239 0.82376 0.92191 0.12094 0.18294 0.14215 1.17440 0.81401 0.77079 0.32969 0.78022 0.85801 0.91084 0.05900 0.09312 0.07826 1.17448 0.81406 0.77527 0.32461 0.76887 0.80126 0.95348 0.04790 0.12667 -0.06343 0.51201 0.27297 0.51322 0.30521 0.51366 0.28033 0.51349 0.28229 0.51307 0.31074 0.51610 0.27893 0.51400 0.26497 0.51106 0.29118 0.51276 0.28056 0.51356 0.28320 0.51396 0.26065 0.49999 0.23056 0.50929 0.22858 0.51512 0.24540 0.51640 0.25231 0.51623 0.24995 0.48783 0.16603 0.51098 0.23699 0.51366 0.27130 0.51162 0.24103 0.47846 0.14737 0.47260 0.14341 0.48563 0.16341 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 45 46 O O O O N 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 H H H H H -0.472740 -0.492930 -0.429427 -0.437356 -0.278323 -0.377474 -0.371049 -0.373348 -0.367791 -0.569272 -0.272741 0.516954 0.511283 -0.527743 -0.465557 -0.399592 -0.386729 0.185512 -0.310577 -0.387313 -0.350207 0.131655 0.276825 0.215023 0.181567 0.206016 0.204224 0.176185 0.204963 0.221025 0.197765 0.206679 0.203239 0.225394 0.269446 0.262138 0.239481 0.231297 0.233823 0.346136 0.252030 0.215040 0.247344 0.374177 0.383988 0.350960 0.00000 9.66460324e-02 -3.03340084e-01 -1.45904194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2456 -0.7710 -3.7085 3.7958 -151.8571 -132.7957 -126.7982 5.0171 0.3116 10.5692 -14.7067 4.3546 10.3521 5.0171 0.3116 10.5692 -109.2529 -18.8749 -4.8016 33.2415 -77.5613 -247.8000 6.7525 -6.2599 -24.2766 -2.6939 -27675.4341 -1029.3664 -782.1158 770.5016 644.2958 110.4476 19.8711 -62.4197 47.6719 -4209.2978 -4151.7619 -282.7416 631.1698 -16.1217 26.0453 0 -1053.9882421 4.591E-9 6.811E-6 -10.934093,3.2375322,7.6965607,3.7300796,0.2316569,7.8579546 C01 [X(C18H23N1O4)] 0.096646 -0.3033401 -1.4590419 @ 0.000013241 -0.000021501 0.000020374 -0.000004183 -0.000003744 0.000008123 0.000011884 -0.000000850 0.000015782 0.000002732 0.000003285 0.000001562 0.000004894 -0.000020854 -0.000012771 -0.000002541 0.000000858 -0.000002719 -0.000004090 0.000004382 -0.000001241 0.000011970 0.000015248 0.000003056 -0.000021500 0.000012226 0.000007284 0.000000983 -0.000004945 -0.000002377 0.000005797 0.000016654 -0.000030564 0.000005076 0.000006270 -0.000000311 -0.000007228 -0.000004031 -0.000005587 -0.000003146 -0.000001767 0.000012891 0.000012006 0.000002124 0.000002906 -0.000007097 -0.000005683 -0.000000781 0.000000392 0.000001800 -0.000004155 0.000001665 -0.000009615 -0.000004447 -0.000002957 0.000007720 0.000005024 0.000006043 0.000001639 -0.000001582 -0.000000147 0.000004800 0.000001935 -0.000010533 0.000008372 -0.000003511 -0.000005235 -0.000000771 0.000005309 0.000001533 0.000001030 -0.000004799 -0.000000603 -0.000002553 -0.000003788 -0.000000052 0.000002830 0.000000249 0.000001008 -0.000002576 0.000001026 -0.000002857 -0.000001882 0.000001215 0.000000542 -0.000000145 0.000001084 -0.000002417 -0.000002186 -0.000001428 0.000006929 -0.000001569 -0.000001692 0.000000745 0.000002802 -0.000005858 -0.000000053 -0.000003649 -0.000004894 0.000001915 -0.000002143 0.000002181 -0.000001633 -0.000004257 0.000001396 0.000002614 -0.000004816 -0.000000789 -0.000002955 0.000004712 -0.000002954 0.000001018 -0.000004279 -0.000000743 0.000000127 0.000006312 -0.000001568 -0.000007385 0.000001165 -0.000005950 0.000001955 0.000003846 0.000000268 -0.000001302 -0.000004710 0.000002816 -0.000000049 0.000006893 0.000000175 0.000001820 -0.000006446 0.000002536 -0.000005824 0.000001326 0.000003941 -0.000003100 -0.000001320 0.000003378 294.1968999999998 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000060789 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6205.inp" -scrdir="/scratch/" chk=000060789-Freq.chk nprocshared=8 mem=31GB #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 000060789 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 16 16 16 16 14 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 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 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 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 1 1 1 1 1 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 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| 0.000054 0.000012 0.025812 0.010768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.896461e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.3046775550 276 644 276 85 85 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 46 46 46 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 0 0 294.1968999999998 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.274809 0.000000 6.469076 2.696443 0.000000 12.896375 16.150546 17.369905 0.000000 2.818695 6.978713 7.926355 10.344722 0.000000 5.053944 9.260534 10.322115 8.024787 2.488778 0.000000 6.471771 10.306853 11.428531 6.505855 3.870982 1.543907 0.000000 4.164585 7.849240 8.890474 8.940259 1.477048 1.541047 2.570381 0.000000 2.390343 5.603124 6.496021 11.372898 1.472052 3.835124 5.052455 2.483560 0.000000 7.533081 11.711574 12.845003 5.777517 5.067870 2.579190 1.554139 3.957926 6.386797 0.000000 1.486847 5.049232 5.758544 12.762842 2.467076 4.949235 6.327156 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7.672348 12.045132 12.987233 6.248651 5.177353 2.794175 2.176307 4.234009 6.547837 1.108296 7.578973 2.169241 8.974622 9.755164 9.683924 3.404477 2.733852 11.059786 11.009613 4.596101 4.117581 11.645390 4.874780 2.585861 3.115724 2.526016 3.089225 4.754485 4.435694 6.718935 7.000949 0.000000 7.344162 11.722924 13.009982 6.267966 5.162993 2.789981 2.176606 4.224994 6.530818 1.108112 7.554019 2.167586 8.967114 9.538483 9.893816 2.697110 3.431406 10.882177 11.206960 4.094358 4.614131 11.661689 4.873328 3.133179 2.553277 3.089853 2.530348 4.409484 4.780119 6.941808 6.760101 1.777321 0.000000 2.131969 5.907699 6.233030 12.887099 2.648703 4.980558 6.422241 4.055100 2.157383 7.505960 1.110294 8.891286 2.167426 3.446962 2.652783 9.762456 9.519891 4.599835 4.060444 11.060233 10.841912 4.858211 11.548729 4.814600 5.115490 6.605810 6.811141 4.679459 4.277535 2.507259 3.076648 7.396342 7.573069 0.000000 2.383722 7.082666 8.237161 10.598433 1.030277 2.683859 4.136950 2.095035 2.063030 5.155236 2.609235 6.544288 4.064463 4.709768 5.116040 7.215866 7.435713 6.098288 6.432460 8.553388 8.738739 6.852803 9.233711 2.970859 2.475225 4.677526 4.367280 2.559758 2.985066 2.968917 2.539199 5.307009 5.027551 2.842531 0.000000 2.652720 2.796970 4.626478 13.891224 4.411259 6.663552 7.808005 5.371642 3.222747 9.122809 2.737952 10.296662 2.177760 1.097366 3.436959 10.756507 11.136308 2.183572 3.934028 11.937455 12.281477 3.460077 12.649757 7.106154 6.591198 8.107697 7.638671 5.152907 5.765724 3.808696 2.660376 9.451774 9.046645 3.785998 4.359200 0.000000 4.019566 5.311152 4.602521 14.536939 4.677610 6.984149 8.277280 5.853704 3.689655 9.478823 2.761091 10.762918 2.176916 3.439874 1.096212 11.704939 11.202232 3.900888 2.172925 12.920302 12.459697 3.428764 13.264709 6.774034 7.320658 8.216648 8.652302 6.396600 5.706622 3.394443 4.372619 9.325672 9.705957 2.408814 5.115914 4.341839 0.000000 9.065517 12.860108 14.404887 4.645035 6.960848 4.695603 3.543059 5.786231 8.131590 2.764579 9.325136 2.176496 10.611680 10.945733 11.640126 1.096989 3.427722 12.218428 12.854238 2.170262 3.918481 13.124953 3.432744 5.328041 4.523261 4.201812 3.151975 5.534426 6.250105 8.512053 8.073836 3.723063 2.483126 9.547812 6.860319 10.322206 11.595899 0.000000 9.605778 13.382968 14.167195 4.569590 6.866559 4.610309 3.419577 5.654006 8.013335 2.764611 9.248571 2.179252 10.478894 11.240716 11.050473 3.426831 1.097154 12.426163 12.265393 3.914720 2.165640 12.912069 3.427247 4.498656 5.263996 2.959496 4.049208 6.024083 5.413834 7.890184 8.391918 2.548084 3.766085 9.097589 7.265091 11.016237 10.670416 4.338744 0.000000 0.990391 5.260995 6.327560 13.812176 3.710552 5.914022 7.370575 5.104916 3.266901 8.360744 2.032467 9.769656 2.660485 3.083615 3.700983 10.376052 10.667974 4.294125 4.774335 11.716860 11.975638 5.021690 12.454239 6.026586 5.609879 7.848388 7.517394 5.358614 5.726866 4.137855 3.532272 8.441291 8.125603 2.414007 3.238727 2.928077 4.014605 9.912534 10.448894 0.000000 5.825128 4.531829 2.649277 16.496577 6.860870 9.220194 10.412431 7.922181 5.602358 11.728591 4.747855 12.929836 3.461179 3.930398 2.195031 13.807188 13.335077 3.427154 1.093778 14.957488 14.516134 2.156794 15.285684 9.131819 9.573517 10.279370 10.650365 8.252236 7.693749 5.219555 5.914011 11.660867 11.984201 4.765763 7.298849 5.027631 2.525337 13.690383 12.825730 5.683473 0.000000 11.389224 14.790012 16.330154 2.746264 9.160041 6.881948 5.491287 7.845569 10.229543 4.741045 11.538557 3.460098 12.741229 13.023122 13.725323 2.182101 3.915928 14.220407 14.874928 1.098342 3.449278 15.110413 2.186546 7.466474 6.902497 5.773882 5.051265 7.513718 8.092594 10.467942 10.102917 5.541982 4.792624 11.787547 9.186146 12.409158 13.688233 2.498847 5.013039 12.275054 15.681693 0.000000 11.837353 15.258481 16.132528 2.597692 9.101270 6.836098 5.422831 7.760200 10.148049 4.751285 11.489874 3.468429 12.643576 13.284389 13.241533 3.915524 2.191080 14.411319 14.381347 3.435641 1.094148 14.937860 2.166251 6.911678 7.421551 4.953080 5.663986 7.892157 7.476447 9.980426 10.370582 4.842555 5.577167 11.439347 9.505418 13.004503 12.926285 5.012413 2.515742 12.726080 14.944851 4.342493 0.000000 5.071942 0.986709 3.681632 15.741387 6.804063 8.980927 9.986185 7.609780 5.510634 11.367500 5.068790 12.428874 4.009120 2.604468 4.730273 12.787299 13.239528 2.005508 4.433573 13.869899 14.289449 3.234770 14.582785 9.487408 8.945154 10.209850 9.684635 7.232850 7.875246 5.837215 4.822629 11.773488 11.315973 6.030037 6.816871 2.485052 5.816200 12.338377 13.161125 5.122222 5.367078 14.259399 14.988557 0.000000 6.696991 2.146661 0.993700 17.551878 8.258288 10.624462 11.692275 9.174475 6.816063 13.125531 6.143646 14.222352 4.648101 3.848774 4.396654 14.806498 14.818394 2.450240 3.245916 15.887076 15.895896 1.957427 16.402234 10.890744 10.805935 11.694414 11.590256 9.063592 9.140666 6.724245 6.506930 13.344283 13.248446 6.750276 8.511179 4.566644 5.367097 14.519775 14.539982 6.571702 3.611263 16.416457 16.445830 3.106372 0.000000 13.223166 16.417807 17.765685 0.989252 10.770333 8.465409 6.955393 9.369256 11.787443 6.229918 13.176103 4.726563 14.323226 14.675752 15.178021 3.941123 4.419751 15.811447 16.286906 2.540199 3.244587 16.590005 1.986850 8.908717 8.714197 6.894627 6.665845 9.119044 9.372564 11.839863 11.717885 6.807032 6.584984 13.360634 10.961191 14.159851 15.070238 4.660021 5.373944 14.139189 17.008787 2.383123 3.568930 15.956859 17.898511 0.000000 C18H23NO4 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 0 0 294.1968999999998 AuxInfo=1/0/N:7,6,10,16,17,15,20,21,19,8,14,9,12,13,23,22,18,11,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:46OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s7;s1s9;s10;s11;s13;s13;s12;s12;s2s14;s15;s16;s17;s3s18s19;s4s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s14;s15;s16;s17;s1;s19;s20;s21;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7733777 0.0477748 0.0473084 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= 17020 NPrTT= 86457 LenC2= 11818 LenP2D= 36586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.10D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1053.56847623763 -1053.67517573065 -0.106699493020 -1053.95313028692 -0.277954556277 -1053.97648351405 -0.023353227124 -1053.98674971729 -0.010266203247 -1053.98831631281 -0.001566595515 -1053.98836164041 -0.000045327599 -1053.98836797111 -0.000006330706 -1053.98823911719 0.000128853926 -1053.98823906968 0.000000047510 -1053.98823941063 -0.000000340954 -1053.98823950962 -0.000000098993 -1053.98823951814 -0.000000008512 -1053.98823951840 -0.000000000260 -1053.98823951849 -0.000000000090 -1053.98823951850 -0.000000000013 -1053.98823952 16 1.048782416982e+03 -5.802216918533e+03 2.028141584477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510973. IVT= 251494 IEndB= 251494 NGot= 4160749568 MDV= 3429865424 LenX= 3429865424 LenY= 3429788807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273139. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.25D+02 8.50D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.70D+02 1.93D+00. 138 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.43D-01 6.41D-02. 138 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.96D-04 2.13D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.27D-08 2.36D-05. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.92D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.33D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.036 3.122 169.559 -8.683 -18.089 195.483 436.385 2.586 311.836 -18.489 -52.116 401.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2649.400S Sun Jun 4 12:14:55 2017 -18.81176 -18.78967 -18.78894 -18.76434 -13.96816 -9.97523 -9.96953 -9.96370 -9.95555 -9.91598 -9.91566 -9.91530 -9.91070 -9.90909 -9.90876 -9.90696 -9.90565 -9.90440 -9.90214 -9.90000 -9.89416 -9.88991 -9.88668 -0.99179 -0.96558 -0.96301 -0.93012 -0.81325 -0.78334 -0.77448 -0.72088 -0.70482 -0.68391 -0.68076 -0.67546 -0.65039 -0.61894 -0.58789 -0.57312 -0.55909 -0.54923 -0.53159 -0.52414 -0.51408 -0.50571 -0.49248 -0.48923 -0.46591 -0.43501 -0.43417 -0.42214 -0.41968 -0.41003 -0.40146 -0.39421 -0.38922 -0.38634 -0.38054 -0.37447 -0.36930 -0.36246 -0.35457 -0.34706 -0.34282 -0.34123 -0.33593 -0.32380 -0.32209 -0.31868 -0.31609 -0.30358 -0.30033 -0.29683 -0.29133 -0.28794 -0.28574 -0.27960 -0.27648 -0.26911 -0.23135 -0.22457 -0.21764 -0.18982 -0.18846 -0.16053 -0.04070 -0.03671 -0.03119 -0.02121 0.00770 0.03447 0.04563 0.06362 0.08418 0.08729 0.08949 0.09476 0.09673 0.09971 0.10732 0.10971 0.11659 0.12639 0.13636 0.13984 0.14187 0.14535 0.14801 0.15326 0.15817 0.15843 0.16130 0.16475 0.17245 0.17878 0.18284 0.18604 0.19071 0.19364 0.19740 0.19873 0.20862 0.21453 0.21946 0.22557 0.23194 0.23761 0.24207 0.25695 0.26129 0.27243 0.27952 0.28827 0.28965 0.29537 0.30135 0.30663 0.30992 0.31263 0.32060 0.32586 0.33162 0.33381 0.33543 0.33932 0.34650 0.34861 0.35064 0.35920 0.36506 0.37304 0.37461 0.37916 0.38210 0.38529 0.39060 0.39717 0.39828 0.40175 0.40895 0.41673 0.41929 0.42493 0.43050 0.43798 0.44043 0.44213 0.45725 0.46804 0.47125 0.47759 0.48731 0.49293 0.50140 0.50938 0.51490 0.51746 0.52991 0.54037 0.55018 0.57244 0.57716 0.59911 0.61045 0.62212 0.63157 0.63379 0.64469 0.65375 0.65723 0.68675 0.70073 0.71400 0.72083 0.72198 0.73091 0.74623 0.75263 0.75672 0.76516 0.77423 0.78805 0.81805 0.82830 0.84667 0.85521 0.86483 0.87390 0.87835 0.89956 0.91818 0.92164 0.93661 0.94387 0.94742 0.96251 0.96566 0.97512 0.99058 1.00228 1.00912 1.02995 1.04363 1.04449 1.05086 1.05494 1.06793 1.08103 1.08847 1.10218 1.11204 1.11512 1.14476 1.15757 1.16605 1.17101 1.17492 1.19268 1.21256 1.23700 1.26980 1.29450 1.33403 1.34597 1.35733 1.42161 1.44170 1.48380 1.58789 1.66644 1.69730 1.71891 1.74727 22.28600 22.31853 22.50402 22.52176 22.54525 22.56927 22.57719 22.59432 22.61171 22.63727 22.65268 22.65541 22.68231 22.68551 22.70018 22.70174 22.77715 22.78241 31.53429 41.49541 41.50122 41.52152 41.52608 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 45 46 O O O O N 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 H H H H H -0.472743 -0.492934 -0.429426 -0.437357 -0.278318 -0.377470 -0.371040 -0.373372 -0.367801 -0.569297 -0.272711 0.516953 0.511267 -0.527718 -0.465568 -0.399583 -0.386736 0.185522 -0.310582 -0.387320 -0.350205 0.131646 0.276822 0.215025 0.181568 0.206014 0.204225 0.176191 0.204967 0.221027 0.197765 0.206686 0.203245 0.225386 0.269445 0.262136 0.239479 0.231300 0.233828 0.346136 0.252031 0.215043 0.247345 0.374178 0.383988 0.350960 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 O O O O N C C C C C C C C C C C C C C C C C C -0.126607 -0.118756 -0.045438 -0.086398 -0.008873 0.019123 0.039200 0.007787 0.050991 -0.159366 -0.047325 0.516953 0.511267 -0.265582 -0.226088 -0.168283 -0.152908 0.185522 -0.058551 -0.172276 -0.102860 0.131646 0.276822 0.00000 -1.07885534e-01 2.97817168e-01 -1.45939484e+00 2.97036365e+02 3.12238145e+00 1.69558501e+02 -8.68341925e+00 -1.80888612e+01 1.95482530e+02 -3.4061 -1.8933 -0.0007 0.0008 0.0011 7.7459 12.1717 17.4491 18.2926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0860 17.3699 18.2211 24.1932 38.4349 47.0952 79.9528 81.0603 99.5320 128.6621 134.3434 145.8452 158.1031 195.8246 207.4323 236.2153 259.9195 279.9461 284.6637 297.0192 299.3310 344.9209 346.6153 354.5265 379.9088 401.8310 409.5690 414.6519 434.6348 444.0101 459.4804 488.7157 497.2262 529.6061 546.7862 558.9236 589.1887 623.8715 636.6793 716.3284 719.5418 732.4543 740.7378 743.2962 756.7336 778.3295 791.2867 806.8584 820.3681 824.3070 838.3027 854.4878 856.6819 909.1592 930.6458 939.1054 953.2977 959.4537 990.8262 1003.6817 1013.6310 1020.2834 1038.0933 1058.1815 1071.9818 1073.8137 1092.5681 1115.6460 1124.4215 1142.6184 1144.2692 1150.7276 1157.8896 1177.9750 1178.7701 1202.9303 1214.9077 1225.8884 1234.1062 1241.1331 1245.3371 1255.2488 1266.7087 1280.6379 1283.3171 1292.9572 1310.3058 1319.3500 1324.2377 1337.3826 1342.5835 1357.8404 1390.3951 1391.7030 1418.3271 1425.0780 1433.8918 1451.8599 1463.8587 1466.5145 1469.9052 1484.5949 1496.5947 1504.1605 1517.7160 1597.7652 1615.5439 1623.6817 1627.2526 2838.1246 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