Gaussian 09 GINC-KIMIK2035 CBGUSER 000014642 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21096.inp" -scrdir="/scratch/" chk=000014642.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 000014642 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 10 12 12 18 40 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 14 15 16 36 17 37 18 38 18 39 1.4208 1.3621 1.2212 1.361 0.9727 1.5313 1.5304 1.097 1.0972 1.5302 1.0973 1.0971 1.528 1.0965 1.0967 1.5295 1.0966 1.0968 1.5223 1.0973 1.0972 1.5204 1.0962 1.0963 1.0964 1.0963 1.0946 1.0947 1.0945 1.4848 1.3799 1.38 1.3949 1.086 1.3949 1.0859 1.3948 1.0866 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 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 10 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 3 4 4 4 4 4 4 5 5 5 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 12 40 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17 116.0743 108.9084 113.4335 109.0231 108.9547 109.4167 109.0432 106.7527 113.4468 108.7988 109.1592 109.0889 109.3891 106.7386 111.2252 109.3697 109.5893 109.764 109.6186 107.1853 111.2058 109.5745 109.4322 109.8587 109.5202 107.1601 111.6614 110.2955 110.2458 109.2138 109.4025 105.849 111.4897 109.8246 109.9072 109.2492 109.0372 107.2312 108.8613 109.4169 109.4614 109.9869 110.0076 109.0923 110.9862 111.01 110.2631 108.3107 108.0892 108.0757 125.9532 110.7858 123.261 118.8733 118.9446 122.1822 118.9053 121.7727 119.3216 118.9043 122.5125 118.5779 120.0047 119.6622 120.333 120.0042 119.2945 120.701 120.009 119.9917 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 31 32 2 13 16 17 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 3 17 3 17 3 16 3 16 179.9932 59.768 -59.7295 0.0153 -179.9396 179.9814 0.0627 176.9585 55.3446 -60.7812 -60.8542 177.5318 61.4061 55.2998 -66.3141 177.5601 -179.049 59.5477 -57.6809 58.9826 -62.4206 -179.6492 -57.4398 -178.8431 63.9283 -177.0504 61.3025 -55.9235 -55.5988 -177.2459 65.5281 60.817 -60.8301 -178.0561 -178.3131 -56.6838 59.8521 -57.1404 64.4888 -178.9753 60.3359 -178.0348 -61.4989 178.4448 -60.3194 57.4203 -60.0738 61.162 178.9017 57.3695 178.6052 -63.6551 -179.3555 -59.4832 60.7051 58.3921 178.2644 -61.5472 -57.0356 62.8367 -176.9749 60.1607 -60.3551 179.9036 -61.4095 178.0747 58.3334 -178.3084 61.1758 -58.5655 149.9471 -30.0848 -30.0092 149.9588 179.9708 -0.2306 0.0038 179.8025 -179.9663 -0.8192 0.0007 179.1478 -0.0078 179.967 -179.8115 0.1634 -0.0011 179.7976 -179.1821 0.6166 -179.9112 0.0074 0.1141 -179.9672 179.9157 -0.0029 0.1199 -179.7988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 8734 LenP2D= 27512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00205 0.00357 0.00366 0.00381 0.00394 0.00461 0.00499 0.00612 0.01908 0.02135 0.02158 0.02161 0.02172 0.02192 0.02209 0.02215 0.02267 0.02299 0.02319 0.03457 0.03465 0.03486 0.03522 0.03551 0.03686 0.04784 0.04812 0.04813 0.04833 0.04870 0.04914 0.05343 0.05546 0.05604 0.05631 0.06024 0.08209 0.08379 0.08432 0.08443 0.08450 0.08462 0.11265 0.12083 0.12215 0.12272 0.12293 0.12294 0.12326 0.13588 0.15480 0.15929 0.15998 0.16001 0.16005 0.16012 0.16030 0.16344 0.19864 0.21770 0.21910 0.21911 0.21922 0.21970 0.22015 0.22397 0.22808 0.24152 0.24962 0.25150 0.25220 0.26227 0.28894 0.29321 0.29406 0.29450 0.29557 0.29976 0.30187 0.30719 0.33950 0.33982 0.33995 0.33999 0.34008 0.34028 0.34049 0.34059 0.34066 0.34071 0.34083 0.34092 0.34103 0.34216 0.34287 0.34292 0.34414 0.35115 0.35211 0.35272 0.35516 0.35996 0.40802 0.42547 0.43454 0.46380 0.46686 0.48925 0.49793 0.52124 0.52840 0.52881 0.92802 RFO step: Lambda=-1.87901417D-08. 1 2 3 0.00164003 0.00000191 0.00000000 0.00000081 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.81848 2.64846 2.37782 2.64727 1.87021 2.92008 2.91989 2.09760 2.09770 2.92020 2.09808 2.09810 2.92307 2.09764 2.09748 2.92121 2.09821 2.09826 2.88818 2.09237 2.09237 2.91781 2.09621 2.09621 2.09061 2.09000 2.09101 2.09105 2.08929 2.80810 2.68696 2.68129 2.65272 2.06882 2.65999 2.06579 2.67670 2.06644 2.68038 2.07430 2.01806 1.94077 1.97566 1.90793 1.90699 1.90685 1.90777 1.85474 1.97768 1.90716 1.90777 1.90640 1.90683 1.85394 1.96882 1.90569 1.90601 1.91311 1.91139 1.85535 1.97778 1.90823 1.90865 1.90586 1.90542 1.85380 1.94884 1.91788 1.91641 1.90563 1.90622 1.86699 1.97219 1.90515 1.90509 1.91218 1.91136 1.85412 1.87193 1.89219 1.89476 1.95893 1.95997 1.88417 1.93721 1.93685 1.94674 1.87780 1.88128 1.88116 2.13746 1.95883 2.18690 2.06518 2.13495 2.08305 2.10724 2.06770 2.10825 2.10095 2.07952 2.10271 2.08267 2.12427 2.07625 2.08625 2.09645 2.10049 2.03544 2.14153 2.10621 -3.10593 1.05834 -0.98431 0.00728 -3.13363 -3.14034 0.00094 -3.13284 1.02027 -1.00177 -1.00301 -3.13308 1.12807 1.02000 -1.11008 -3.13212 -3.12291 1.02867 -0.99327 1.02983 -1.10178 -3.12372 -0.99300 -3.12461 1.13664 -3.13471 1.01824 -1.00473 -1.00421 -3.13445 1.12577 1.01688 -1.11335 -3.13632 -3.11830 -1.00106 1.04790 -0.99088 1.12637 -3.10786 1.03828 -3.12766 -1.07870 -3.14117 -1.00886 1.01079 -1.00962 1.12269 -3.14084 1.01023 -3.14064 -1.12099 -3.11689 -1.04049 1.08613 1.04196 3.11836 -1.03821 -0.99400 1.08240 -3.07417 1.04297 -1.04423 3.14116 -1.08540 3.11058 1.01279 -3.11252 1.08346 -1.01433 -3.13426 0.00972 0.00804 -3.13116 -3.13915 0.00207 0.00013 3.14134 3.13851 -0.00216 -0.00067 -3.14134 0.00057 -3.14152 -3.14063 0.00046 0.00050 -3.14070 3.14115 -0.00004 3.14054 -0.00075 -0.00057 3.14133 -3.14106 0.00021 0.00014 3.14141 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00010 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00001 -0.00013 0.00004 0.00001 0.00006 0.00001 0.00002 0.00013 -0.00007 -0.00003 -0.00003 -0.00001 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0.00001 0.00009 0.00007 0.00003 -0.00010 -0.00006 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00006 -0.00007 -0.00004 0.00002 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00078 0.00081 0.00078 -0.00021 -0.00025 -0.00009 0.00008 -0.00003 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00021 0.00024 0.00021 0.00024 0.00027 0.00024 0.00023 0.00026 0.00023 -0.00046 -0.00050 -0.00045 -0.00047 -0.00051 -0.00046 -0.00049 -0.00052 -0.00048 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 -0.00001 -0.00016 -0.00009 -0.00001 -0.00015 -0.00010 -0.00002 -0.00016 0.00007 0.00006 0.00008 0.00009 0.00007 0.00009 0.00007 0.00005 0.00007 0.00021 0.00017 0.00017 0.00014 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00005 0.00001 -0.00009 0.00000 0.00005 -0.00001 0.00005 -0.00006 -0.00010 0.00003 0.00000 0.00011 -0.00005 0.00006 -0.00011 -0.00009 0.00008 -0.00005 0.00012 0.00002 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00008 0.00002 -0.00016 0.00004 0.00002 0.00006 0.00002 0.00002 0.00016 -0.00007 -0.00005 -0.00003 -0.00003 -0.00001 0.00016 -0.00003 -0.00007 -0.00006 -0.00002 0.00001 -0.00012 0.00006 0.00003 0.00001 0.00000 0.00002 -0.00014 0.00008 0.00000 -0.00004 0.00011 0.00000 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00011 -0.00007 0.00009 -0.00014 -0.00006 0.00008 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00010 -0.00005 -0.00005 -0.00005 0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00003 0.00008 -0.00005 0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00267 0.00282 0.00272 -0.00007 -0.00005 -0.00007 0.00004 -0.00074 -0.00077 -0.00070 -0.00074 -0.00077 -0.00070 -0.00068 -0.00070 -0.00063 -0.00062 -0.00064 -0.00060 -0.00061 -0.00063 -0.00059 -0.00069 -0.00071 -0.00066 -0.00022 -0.00020 -0.00028 -0.00022 -0.00019 -0.00027 -0.00026 -0.00023 -0.00031 -0.00157 -0.00166 -0.00161 -0.00153 -0.00162 -0.00157 -0.00157 -0.00166 -0.00161 -0.00025 -0.00023 -0.00025 -0.00025 -0.00023 -0.00024 -0.00021 -0.00019 -0.00021 -0.00050 -0.00060 -0.00065 -0.00048 -0.00058 -0.00062 -0.00052 -0.00062 -0.00067 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00006 0.00008 0.00007 0.00002 0.00000 -0.00007 -0.00018 0.00000 -0.00011 0.00001 0.00006 0.00003 0.00008 -0.00004 -0.00003 0.00007 0.00008 0.00006 -0.00005 0.00001 -0.00011 -0.00005 0.00007 -0.00007 0.00005 2.81850 2.64845 2.37776 2.64722 1.87020 2.92010 2.91990 2.09759 2.09770 2.92019 2.09810 2.09810 2.92310 2.09763 2.09749 2.92124 2.09821 2.09825 2.88821 2.09236 2.09237 2.91780 2.09620 2.09622 2.09061 2.08997 2.09101 2.09106 2.08930 2.80816 2.68693 2.68127 2.65273 2.06882 2.66001 2.06579 2.67671 2.06644 2.68041 2.07430 2.01813 1.94080 1.97550 1.90797 1.90701 1.90691 1.90779 1.85476 1.97784 1.90709 1.90772 1.90637 1.90680 1.85393 1.96898 1.90566 1.90593 1.91305 1.91136 1.85536 1.97766 1.90829 1.90868 1.90587 1.90542 1.85382 1.94870 1.91796 1.91641 1.90559 1.90632 1.86699 1.97224 1.90513 1.90504 1.91218 1.91136 1.85413 1.87204 1.89212 1.89485 1.95879 1.95991 1.88425 1.93725 1.93686 1.94673 1.87779 1.88126 1.88115 2.13756 1.95878 2.18685 2.06513 2.13497 2.08308 2.10723 2.06774 2.10821 2.10092 2.07960 2.10266 2.08268 2.12422 2.07628 2.08627 2.09642 2.10049 2.03547 2.14153 2.10619 -3.10326 1.06115 -0.98159 0.00721 -3.13367 -3.14042 0.00098 -3.13359 1.01950 -1.00247 -1.00375 -3.13385 1.12737 1.01932 -1.11078 -3.13275 -3.12353 1.02803 -0.99387 1.02922 -1.10241 -3.12430 -0.99369 -3.12531 1.13598 -3.13493 1.01805 -1.00500 -1.00443 -3.13464 1.12550 1.01663 -1.11358 -3.13663 -3.11987 -1.00272 1.04629 -0.99241 1.12475 -3.10943 1.03671 -3.12932 -1.08031 -3.14142 -1.00909 1.01054 -1.00987 1.12247 -3.14108 1.01002 -3.14083 -1.12120 -3.11739 -1.04108 1.08549 1.04148 3.11778 -1.03883 -0.99452 1.08178 -3.07483 1.04297 -1.04426 3.14115 -1.08541 3.11055 1.01278 -3.11254 1.08342 -1.01436 -3.13429 0.00976 0.00804 -3.13110 -3.13906 0.00213 0.00015 3.14134 3.13844 -0.00233 -0.00067 -3.14144 0.00058 -3.14145 -3.14061 0.00054 0.00046 -3.14073 3.14122 0.00004 3.14060 -0.00080 -0.00056 3.14123 -3.14111 0.00028 0.00008 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.007986 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.244378e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 10 12 12 18 40 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 14 15 16 36 17 37 18 38 18 39 1.4915 1.4015 1.2583 1.4009 0.9897 1.5452 1.5451 1.11 1.1101 1.5453 1.1103 1.1103 1.5468 1.11 1.1099 1.5458 1.1103 1.1103 1.5284 1.1072 1.1072 1.544 1.1093 1.1093 1.1063 1.106 1.1065 1.1065 1.1056 1.486 1.4219 1.4189 1.4038 1.0948 1.4076 1.0932 1.4165 1.0935 1.4184 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 3 4 4 4 4 4 4 5 5 5 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 12 40 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17 115.6261 111.1981 113.197 109.3163 109.2626 109.2543 109.3071 106.2688 113.3125 109.272 109.3069 109.2285 109.2531 106.2228 112.8051 109.188 109.2062 109.6131 109.5145 106.304 113.3184 109.3334 109.3575 109.1978 109.1728 106.2148 111.6602 109.8866 109.8023 109.1844 109.2181 106.9706 112.9979 109.1572 109.1534 109.5599 109.5131 106.2332 107.2535 108.4143 108.5616 112.2384 112.2981 107.9553 110.9941 110.9735 111.5399 107.5898 107.7895 107.7825 122.4676 112.2325 125.2999 118.3261 122.3238 119.35 120.7358 118.4703 120.7939 120.3758 119.1476 120.4765 119.3281 121.7116 118.9602 119.5331 120.1179 120.349 116.622 122.7008 120.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 31 32 2 13 16 17 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 3 17 3 17 3 16 3 -177.9568 60.6383 -56.3967 0.417 -179.5436 -179.9284 0.0537 -179.4988 58.457 -57.3974 -57.468 -179.5122 64.6334 58.4415 -63.6027 -179.4571 -178.9295 58.9384 -56.9103 59.0051 -63.1271 -178.9757 -56.8946 -179.0268 65.1246 -179.6055 58.341 -57.5665 -57.537 -179.5905 64.5019 58.2632 -63.7903 -179.6979 -178.6656 -57.3564 60.0402 -56.773 64.5363 -178.0672 59.489 -179.2018 -61.8052 -179.9761 -57.8037 57.9141 -57.847 64.3254 -179.9568 57.882 -179.9456 -64.2278 -178.5845 -59.6154 62.2307 59.6998 178.6689 -59.4849 -56.9521 62.017 -176.1368 59.7576 -59.8302 179.9751 -62.1889 178.2233 58.0286 -178.3345 62.0777 -58.1169 -179.58 0.5569 0.4608 -179.4023 -179.86 0.1184 0.0073 179.9857 179.8234 -0.1235 -0.0384 -179.9853 0.0328 -179.9958 -179.9451 0.0264 0.0287 -179.9487 179.9748 -0.0026 179.9398 -0.0427 -0.0324 179.9851 -179.9693 0.0121 0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302114 0.000000 6.221125 6.356851 0.000000 4.918492 6.584185 10.751972 0.000000 6.268831 7.691325 12.237335 1.531347 0.000000 3.758062 5.155271 9.873619 1.530383 2.559507 0.000000 7.476747 9.081226 13.205455 2.559529 1.530175 3.928764 0.000000 2.394675 4.214902 8.374373 2.523892 3.905739 1.527998 5.082282 0.000000 8.774999 10.197457 14.643178 3.906326 2.524688 5.081837 1.529527 6.394129 0.000000 1.420829 2.718841 7.634376 3.880966 5.082827 2.523733 6.408384 1.522265 7.605012 0.000000 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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 1.13228 0.85935 0.94590 0.87754 0.99760 1.20480 1.26415 0.12824 0.37791 0.45216 1.13246 0.85922 0.97223 0.84615 1.31395 1.07100 1.01949 0.43830 0.20241 0.37163 1.13224 0.85948 0.94810 0.88112 1.15621 1.04804 1.27969 0.37925 0.23483 0.48433 1.17426 0.81420 0.72507 0.60422 0.86862 0.88215 0.92277 0.04767 0.13959 0.21069 1.17427 0.81419 0.72515 0.60308 0.86756 0.88495 0.92114 0.04724 0.13956 0.20694 1.17425 0.81422 0.72452 0.60463 0.86393 0.88877 0.92579 0.05212 0.13673 0.20135 1.17427 0.81421 0.72652 0.59650 0.86867 0.88304 0.92093 0.04208 0.13580 0.20317 1.17424 0.81418 0.72521 0.60459 0.86642 0.88510 0.93448 0.06182 0.12716 0.21299 1.17426 0.81426 0.72624 0.58828 0.86456 0.88687 0.92328 0.05614 0.12910 0.20399 1.17431 0.81415 0.74673 0.59393 0.74129 0.90259 0.98157 -0.00540 0.10608 0.22561 1.17422 0.81433 0.72668 0.66915 0.90109 0.89965 0.92211 0.18279 0.18175 0.23139 1.17449 0.81384 0.80454 0.19559 0.87549 0.87633 0.74784 0.09330 0.09358 0.17309 1.17423 0.81386 0.75407 0.42015 0.90579 0.91484 0.84385 -0.06574 -0.16198 0.12968 1.17435 0.81398 0.75495 0.53855 0.90753 0.93908 0.78616 0.05070 0.18418 0.20578 1.17435 0.81396 0.75493 0.53690 0.93543 0.90672 0.79088 0.13312 0.06853 0.21353 1.17430 0.81411 0.74891 0.52538 0.93823 0.89310 0.82033 0.15316 0.06163 0.23122 1.17428 0.81410 0.74482 0.52314 0.91095 0.91764 0.83258 0.05998 0.20793 0.24150 1.17441 0.81400 0.78195 0.25553 0.82083 0.90582 0.83530 0.01565 -0.06263 0.13467 0.51927 0.28003 0.51904 0.28334 0.51900 0.28728 0.51922 0.28169 0.51866 0.28120 0.51854 0.28024 0.51902 0.28436 0.51884 0.28834 0.51715 0.27181 0.51669 0.26583 0.51950 0.27861 0.51949 0.27944 0.51806 0.26102 0.51824 0.25764 0.51577 0.27221 0.51569 0.27251 0.51626 0.26586 0.51524 0.21315 0.51620 0.22021 0.51475 0.22682 0.51884 0.25633 0.49308 0.15015 1.5922 3.2392 0.4892 3.6424 -109.4608 -107.6045 -108.1775 -13.7783 -1.7855 6.0861 -1.0465 0.8098 0.2368 -13.7783 -1.7855 6.0861 -88.1735 46.3515 1.3456 -80.3826 30.8815 15.7714 -26.3848 -5.5307 3.0627 -26.5383 -16708.3577 -939.6289 -224.0033 -313.0513 -67.8903 -283.0483 31.1308 8.6237 -9.6759 -2563.4040 -2696.3621 -186.1353 155.9942 -21.4305 -0.7151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332572 0.000000 6.418441 6.479728 0.000000 5.006793 6.650356 11.113232 0.000000 6.362446 7.750944 12.595349 1.545241 0.000000 3.827484 5.200264 10.174660 1.545138 2.579952 0.000000 7.588439 9.161774 13.614340 2.581802 1.545301 3.963499 0.000000 2.431580 4.233949 8.662804 2.575436 3.959948 1.546824 5.157214 0.000000 8.925944 10.318342 15.072072 3.965319 2.582388 5.162338 1.545838 6.505237 0.000000 1.491473 2.736744 7.890034 3.928735 5.124297 2.544354 6.472590 1.528360 7.706677 0.000000 10.164851 11.699783 16.134381 5.158363 3.961033 6.504306 2.576574 7.733741 1.544039 9.033405 0.000000 1.401507 1.258290 5.708225 6.288078 7.559919 4.983054 8.862654 3.731074 10.140864 2.448839 11.435588 0.000000 2.397569 2.439749 4.223892 7.388103 8.759922 6.219433 9.966704 4.818625 11.321014 3.769037 12.541133 1.485981 0.000000 3.706494 2.896499 3.687011 8.710614 10.032377 7.463455 11.292356 6.135498 12.608405 4.942220 13.868920 2.496990 1.421879 0.000000 2.776710 3.712969 3.742810 7.379088 8.853450 6.442715 9.901109 4.922389 11.341950 4.267845 12.441408 2.544824 1.418880 2.452072 0.000000 4.853628 4.299647 2.397309 9.834063 11.215762 8.673767 12.408678 7.270081 13.774638 6.199331 14.980151 3.796567 2.456111 1.403759 2.834925 0.000000 4.184312 4.890369 2.474117 8.673126 10.172239 7.810732 11.153764 6.276881 12.622720 5.675397 13.665333 3.828611 2.452435 2.827697 1.407604 2.463385 0.000000 5.037949 5.118884 1.400872 9.813129 11.274679 8.821045 12.341887 7.325181 13.777557 6.500811 14.882612 4.309565 2.824273 2.434072 2.441619 1.416451 1.418398 0.000000 5.129281 6.901306 11.008357 1.110002 2.180505 2.179611 2.807623 2.809999 4.253589 4.217812 5.274307 6.440741 7.440444 8.785357 7.322559 9.847365 8.563563 9.744721 0.000000 5.110568 6.933433 10.961590 1.110056 2.179850 2.180336 2.814417 2.794206 4.253648 4.221835 5.278473 6.443983 7.424031 8.784348 7.271784 9.833084 8.504342 9.704612 1.776146 0.000000 6.547458 7.768007 12.829277 2.180119 1.110256 2.812476 2.179608 4.246459 2.807381 5.247676 4.247628 7.671795 8.921958 10.148804 9.101362 11.365915 10.439256 11.492939 3.095876 2.531548 0.000000 6.556819 7.730225 12.866605 2.180580 1.110266 2.804727 2.179936 4.252744 2.813459 5.237041 4.251541 7.662265 8.930407 10.143465 9.139192 11.373118 10.485562 11.523570 2.539857 3.095759 1.775982 0.000000 4.138562 5.172497 10.500063 2.178767 2.814838 1.110024 4.251859 2.185751 5.286184 2.766091 6.686480 5.135496 6.452720 7.608983 6.821804 8.871342 8.205285 9.129309 2.526699 3.094753 3.149766 2.582537 0.000000 4.135042 5.225694 10.474893 2.178940 2.799184 1.109938 4.246795 2.184412 5.270419 2.786057 6.677602 5.156066 6.453722 7.625784 6.791101 8.875492 8.168260 9.109575 3.094309 2.541340 2.573967 3.111602 1.776477 0.000000 7.672848 9.345940 13.533959 2.814862 2.181021 4.252556 1.110326 5.281662 2.179733 6.653590 2.802600 8.973655 10.008756 11.352623 9.863928 12.422520 11.074262 12.292206 2.583750 3.146267 3.095968 2.533797 4.438170 4.782668 0.000000 7.658863 9.373247 13.490488 2.809194 2.181351 4.254167 1.110349 5.270794 2.179425 6.657417 2.802491 8.976467 9.994853 11.351469 9.821245 12.409318 11.022273 12.255881 3.125234 2.584946 2.538635 3.096448 4.788624 4.449726 1.776012 0.000000 2.658878 4.616760 8.507960 2.806281 4.256978 2.187194 5.279278 1.107236 6.693836 2.161953 7.818124 3.973596 4.883676 6.229698 4.815100 7.273796 6.101775 7.214179 2.584858 3.109564 4.788532 4.463919 2.552092 3.101689 5.168496 5.444504 0.000000 2.636440 4.645997 8.470749 2.826047 4.258510 2.186109 5.295635 1.107234 6.696817 2.162386 7.831098 3.976843 4.868637 6.230224 4.766393 7.263079 6.049599 7.180954 3.167932 2.589475 4.436514 4.795294 3.101737 2.531078 5.491669 5.174296 1.779779 0.000000 9.065112 10.301690 15.300084 4.252396 2.808093 5.276776 2.178419 6.686917 1.109264 7.781109 2.182052 10.216790 11.453273 12.696678 11.566707 13.903063 12.877145 13.982375 4.449257 4.786969 3.126046 2.582459 5.164961 5.439998 2.533943 3.093401 6.827804 7.049569 0.000000 9.053547 10.326984 15.261671 4.248824 2.808898 5.278532 2.178372 6.678583 1.109268 7.784801 2.181451 10.219615 11.441363 12.695943 11.530403 13.891483 12.832467 13.950532 4.783734 4.438504 2.576724 3.136764 5.469402 5.150646 3.093578 2.532859 7.038954 6.805557 1.774512 0.000000 2.119160 2.707189 8.224869 4.271694 5.294110 2.822474 6.708306 2.199914 7.838348 1.106304 9.219359 2.717737 4.086826 5.119987 4.736098 6.418952 6.117311 6.837043 4.801435 4.476021 5.182316 5.456858 3.127403 2.608359 7.058912 6.845364 3.102192 2.545612 7.947289 7.758952 0.000000 2.120816 2.646148 8.229032 4.272688 5.314993 2.843948 6.713116 2.200407 7.858262 1.105980 9.227584 2.688961 4.074921 5.092527 4.751262 6.401429 6.133972 6.838491 4.445378 4.805091 5.513265 5.193622 2.611194 3.192745 6.823742 7.066494 2.529547 3.102028 7.775916 7.990133 1.789267 0.000000 10.268086 11.881566 16.108894 5.318486 4.283876 6.721568 2.843484 7.857193 2.198328 9.202141 1.106515 11.560970 12.615097 13.957955 12.453790 15.032428 13.642936 14.883373 5.200189 5.503371 4.812353 4.473226 6.841089 7.065096 2.616457 3.164821 7.784835 8.005843 2.548883 3.108123 9.514047 9.344913 0.000000 10.257764 11.903278 16.072439 5.315677 4.284167 6.722727 2.843743 7.850039 2.198085 9.205063 1.106538 11.563318 12.604197 13.957180 12.420065 15.021654 13.600799 14.853458 5.491175 5.201463 4.472320 4.816159 7.074814 6.842959 3.165336 2.616608 7.971985 7.790598 3.108372 2.547157 9.355936 9.524693 1.785730 0.000000 11.093664 12.522598 17.150334 6.098333 4.780694 7.358865 3.540011 8.664668 2.204527 9.902480 1.105606 12.329830 13.482939 14.787457 13.440308 15.931630 14.686419 15.881319 6.265313 6.266705 4.935043 4.940649 7.467011 7.453125 3.819057 3.819050 8.791457 8.797438 2.529900 2.529735 10.033008 10.049567 1.787252 1.787191 0.000000 4.047199 2.556847 4.572811 8.942390 10.164599 7.586103 11.507646 6.398346 12.746040 5.044214 14.074330 2.671302 2.168954 1.094770 3.435347 2.177749 3.922236 3.434693 9.083937 9.104014 10.219639 10.193993 7.625005 7.663408 11.619359 11.636857 6.587937 6.607084 12.768851 12.785182 5.089584 5.043730 14.204380 14.218908 14.944516 0.000000 2.412223 4.019177 4.643499 6.505376 8.014200 5.714613 8.977520 4.169427 10.448755 3.820841 11.491413 2.762327 2.172368 3.439087 1.093171 3.928017 2.176520 3.437743 6.409746 6.337997 8.310854 8.364159 6.186015 6.136944 8.914154 8.856002 3.991739 3.917830 10.720011 10.671709 4.399359 4.431652 11.484378 11.439312 12.510217 4.330109 0.000000 5.840270 4.981566 2.590585 10.842233 12.194285 9.633796 13.422100 8.269626 14.764223 7.123544 15.997166 4.682222 3.457056 2.186336 3.928135 1.093512 3.444514 2.168425 10.872173 10.866991 12.317269 12.316071 9.783427 9.796504 13.449164 13.443939 8.296365 8.293868 14.864879 14.860406 7.279606 7.254593 16.060314 16.056096 16.933646 2.539048 5.021288 0.000000 4.828597 5.854555 2.739644 8.908457 10.439122 8.212566 11.296619 6.666835 12.802398 6.291878 13.747882 4.718105 3.447434 3.925360 2.176423 3.457748 1.097670 2.188622 8.731058 8.650616 10.756544 10.820918 8.681524 8.627059 11.163811 11.092528 6.401982 6.332519 13.116497 13.055774 6.791707 6.820642 13.681881 13.623754 14.798084 5.019904 2.512845 4.347732 0.000000 6.703295 7.072544 0.989671 11.169729 12.682439 10.347519 13.611374 8.810416 15.100565 8.193891 16.089953 6.177213 4.702295 4.415098 3.935217 3.243493 2.539511 1.986081 11.016021 10.953356 12.956341 13.007898 10.733947 10.694963 13.491437 13.433177 8.592408 8.542252 15.375777 15.324625 8.585684 8.600063 16.031324 15.982334 17.129724 5.381535 4.668344 3.564637 2.381552 0.000000 1.4512055 0.0816578 0.0776157 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= 209 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 8606 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.81D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.960324530528 -809.017886859921 -0.057562329393 -809.262068316683 -0.244181456762 -808.106079372894 1.155988943789 -809.277953923847 -1.171874550954 -809.402613994440 -0.124660070592 -809.404671021615 -0.002057027175 -809.405045985217 -0.000374963602 -809.405110607562 -0.000064622345 -809.405196433987 -0.000085826425 -809.405195375702 0.000001058285 -809.405196812489 -0.000001436787 -809.405196817517 -0.000000005028 -809.405196848827 -0.000000031310 -809.405196852834 -0.000000004007 -809.405196852987 -0.000000000153 -809.405196853001 -0.000000000014 -809.405196853 17 8.065973705169e+02 -4.269135560278e+03 1.462211758500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26431870e-01 1.27439743e+00 1.92457929e-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 8 8 8 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 -0.005106317 0.023523157 -0.001520747 0.010280278 -0.053351563 0.001801858 -0.028827466 0.000884544 -0.008729260 0.003017761 -0.003439532 -0.000194042 -0.004618472 0.003343275 -0.000554678 -0.000128151 0.005935970 0.000416893 -0.001957783 -0.009580945 0.000463872 -0.005382609 0.000024505 0.000004825 -0.000685418 0.005766309 0.000003137 0.031016777 -0.007201582 0.001429848 0.006753599 -0.000789862 -0.000065261 -0.033010016 0.034259463 -0.002604309 0.038308717 -0.016860348 0.002492393 -0.022769332 -0.005566033 -0.007107740 -0.005851193 0.026864293 0.007563217 -0.011566995 -0.012404674 -0.008396040 0.011581650 0.006622265 0.007043222 0.010662363 -0.004614458 0.001444295 -0.001540172 0.005696292 0.005736172 -0.001085476 0.005032138 -0.006296550 0.001296610 -0.005843673 -0.005586906 0.001517315 -0.004836204 0.006382533 0.000921358 -0.005344281 0.006357039 0.001309363 -0.005763774 -0.005527709 0.000194411 0.005940413 0.005612991 -0.000818893 0.004955286 -0.006318917 -0.000141661 0.003751683 0.006066636 -0.000510636 0.002412075 -0.006421272 -0.000011054 -0.005319868 0.006008511 -0.001238145 -0.006161758 -0.005031502 0.000237215 -0.007273868 -0.003226839 0.000629315 -0.006791172 0.004612354 0.000544459 0.005498239 0.004944701 -0.000255988 0.004477298 -0.005763636 0.008189643 -0.000739381 -0.000467329 0.002995272 -0.005312431 -0.000080374 0.006134225 -0.001718410 -0.000348725 -0.005698422 0.000687589 -0.001823121 -0.001325159 0.007790160 0.002867581 -0.003060972 0.015448864 0.004812879 0.053351563 0.010584779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.425216544884 -809.425307354406 -0.000090809522 -809.425463475525 -0.000156121120 -809.425463415978 0.000000059547 -809.425463649889 -0.000000233911 -809.425463767381 -0.000000117492 -809.425463781966 -0.000000014585 -809.425463782519 -0.000000000553 -809.425463782655 -0.000000000136 -809.425463782631 0.000000000024 -809.425463783 10 8.052970698034e+02 -4.224866420510e+03 1.440982646367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.807572 -18.797654 -18.750104 -10.020693 -9.984569 -9.948650 -9.923227 -9.922193 -9.921872 -9.918271 -9.914374 -9.897371 -9.895603 -9.890408 -9.887490 -9.887402 -9.885849 -9.878820 -0.997343 -0.985990 -0.919559 -0.789742 -0.735511 -0.715841 -0.699591 -0.691903 -0.676630 -0.636181 -0.598454 -0.573716 -0.567468 -0.537280 -0.520328 -0.510545 -0.508710 -0.503918 -0.463372 -0.440504 -0.434111 -0.421125 -0.406476 -0.398481 -0.393775 -0.387566 -0.380447 -0.377193 -0.376264 -0.365928 -0.359738 -0.350447 -0.347476 -0.333854 -0.324609 -0.319066 -0.318210 -0.307503 -0.297355 -0.295927 -0.291300 -0.290910 -0.279655 -0.279346 -0.272807 -0.264966 -0.250094 -0.239415 -0.221008 -0.211159 -0.077425 -0.049170 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1.046503 1.057635 1.078736 1.084872 1.092923 1.106759 1.112614 1.142291 1.160315 1.162885 1.170433 1.187945 1.190684 1.198172 1.225809 1.249645 1.265886 1.304989 1.346225 1.426413 1.454492 1.531759 1.680825 1.702654 1.775196 22.260936 22.468800 22.480338 22.536109 22.561456 22.564072 22.577608 22.612641 22.642255 22.655998 22.666474 22.678787 22.687525 22.695429 22.766901 41.502637 41.524803 41.564634 29.116792 29.115674 29.117197 15.956341 15.957498 15.958832 15.953389 15.954509 15.954949 15.954746 15.954512 15.957149 15.958229 15.958140 15.958920 15.958184 15.958269 15.957724 2.477445 2.586175 2.804746 1.558158 1.363569 1.429632 1.638622 1.625695 1.485108 1.529544 1.632846 1.597759 1.557211 1.517048 1.272044 1.283818 1.647277 1.326066 1.707214 0.944306 1.572666 0.916692 1.313872 1.038888 1.837146 1.383507 1.476927 1.132262 1.176992 1.322259 1.425200 1.417061 1.185410 1.832709 1.372360 1.334971 1.273964 1.720451 1.425737 1.576588 1.576784 1.298704 1.174181 1.051188 1.015292 1.530594 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2.389533 2.970353 2.917148 3.065914 2.872827 3.032401 2.462759 2.906376 2.754268 2.583528 2.624061 2.580345 2.694083 2.591466 2.546154 2.544165 2.570909 2.568323 2.622826 2.858054 2.625621 2.852642 2.996224 2.730132 2.772615 2.855891 2.911279 2.870441 5.033306 5.070411 5.335828 57.409376 57.408794 57.413885 57.411993 57.406439 57.400614 57.411469 57.405562 57.394327 57.391546 57.381452 57.375766 57.371989 57.396977 57.382024 105.845903 105.849111 105.840201 8.052970698034D+02 PT2868.200S 2017-04-20T04:00:06.000+02:00 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 O O O 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 -0.239932 -0.226849 -0.403293 -0.389236 -0.384084 -0.386317 -0.365199 -0.406184 -0.366977 -0.280862 -0.703168 0.151906 0.271259 -0.355275 -0.328354 -0.360361 -0.426919 0.324470 0.200701 0.197615 0.193718 0.199087 0.200144 0.201219 0.196618 0.192822 0.211043 0.217481 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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 -18.80757 -18.79765 -18.75010 -10.02069 -9.98457 -9.94865 -9.92323 -9.92219 -9.92187 -9.91827 -9.91437 -9.89737 -9.89560 -9.89041 -9.88749 -9.88740 -9.88585 -9.87882 -0.99734 -0.98599 -0.91956 -0.78974 -0.73551 -0.71584 -0.69959 -0.69190 -0.67663 -0.63618 -0.59845 -0.57372 -0.56747 -0.53728 -0.52033 -0.51055 -0.50871 -0.50392 -0.46337 -0.44050 -0.43411 -0.42112 -0.40648 -0.39848 -0.39377 -0.38757 -0.38045 -0.37719 -0.37626 -0.36593 -0.35974 -0.35045 -0.34748 -0.33385 -0.32461 -0.31907 -0.31821 -0.30750 -0.29736 -0.29593 -0.29130 -0.29091 -0.27965 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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 1.13239 0.85928 0.94855 0.90458 0.97260 1.18259 1.26099 0.17069 0.39216 0.46686 1.13253 0.85917 0.97424 0.85954 1.30798 1.04486 1.02361 0.45254 0.21835 0.38830 1.13231 0.85943 0.94976 0.89764 1.11473 1.03040 1.30867 0.37270 0.22991 0.52693 1.17431 0.81422 0.72370 0.61970 0.85911 0.87649 0.91603 0.04905 0.13970 0.20607 1.17431 0.81422 0.72379 0.61857 0.85867 0.87856 0.91453 0.04888 0.14040 0.19913 1.17430 0.81424 0.72280 0.62180 0.85363 0.88180 0.91842 0.05320 0.14026 0.19455 1.17432 0.81424 0.72491 0.61186 0.85910 0.87669 0.91361 0.04068 0.13902 0.19819 1.17427 0.81421 0.72432 0.61725 0.85776 0.88013 0.93099 0.06194 0.12578 0.20937 1.17431 0.81428 0.72449 0.60715 0.85341 0.87926 0.91623 0.05591 0.13416 0.19718 1.17444 0.81412 0.74760 0.61948 0.71405 0.88604 0.97513 0.01252 0.10358 0.22711 1.17426 0.81436 0.72495 0.68433 0.89140 0.89164 0.91567 0.18214 0.18482 0.23232 1.17460 0.81387 0.80408 0.22712 0.85881 0.85843 0.73495 0.07478 0.09190 0.17401 1.17430 0.81393 0.74964 0.47410 0.89502 0.91095 0.81762 -0.08755 -0.21036 0.24006 1.17441 0.81402 0.75614 0.55547 0.91084 0.96277 0.72718 0.02571 0.17546 0.22037 1.17441 0.81399 0.75557 0.56013 0.94908 0.92040 0.73150 0.12396 0.06362 0.21940 1.17434 0.81412 0.74952 0.54276 0.94882 0.89644 0.78640 0.13650 0.04467 0.24849 1.17432 0.81415 0.74424 0.53144 0.90152 0.92649 0.80899 0.02012 0.17481 0.27925 1.17451 0.81403 0.78074 0.31219 0.80395 0.92144 0.78910 -0.01111 -0.07756 0.19658 0.51360 0.29226 0.51359 0.29298 0.51349 0.29624 0.51348 0.29599 0.51326 0.29189 0.51333 0.29135 0.51348 0.29826 0.51348 0.29864 0.51233 0.27631 0.51221 0.27647 0.51414 0.29048 0.51414 0.29058 0.51305 0.26082 0.51265 0.25925 0.51093 0.27929 0.51092 0.27939 0.51135 0.27277 0.51011 0.21734 0.51162 0.21791 0.51047 0.23222 0.51277 0.26354 0.48357 0.15829 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 O O O 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 -0.290710 -0.261110 -0.422480 -0.378368 -0.371066 -0.374996 -0.352628 -0.396028 -0.356386 -0.274083 -0.695909 0.187451 0.222282 -0.322372 -0.312067 -0.342066 -0.375329 0.296139 0.194136 0.193423 0.190277 0.190524 0.194851 0.195312 0.188252 0.187876 0.211359 0.211316 0.195385 0.195277 0.226138 0.228100 0.209786 0.209683 0.215876 0.272548 0.270471 0.257305 0.223693 0.358141 0.00000 4.65350233e-01 1.40424497e+00 6.41352537e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1828 3.5692 0.0163 3.7601 -104.8999 -105.3676 -110.7816 -15.6640 -0.2809 -0.1151 2.1165 1.6487 -3.7652 -15.6640 -0.2809 -0.1151 -105.0739 48.6991 0.5834 -93.0109 49.4149 0.5647 -15.0505 -6.4170 1.5864 -1.4765 -17282.7659 -932.3239 -167.4914 -406.8323 31.4720 -306.7216 -12.7386 40.8472 -9.3379 -2582.7367 -2887.3576 -188.5439 -3.8667 5.2993 -1.3623 0 -809.4254638 5.412E-9 9.842E-6 1.5735543,1.2258042,-2.7993584,-11.6458293,-0.208836,-0.0855412 C01 [X(C15H22O3)] 0.4653502 1.404245 0.0064135 @ -0.000010502 -0.000030354 -0.000011837 -0.000012195 0.000027096 -0.000011431 0.000023237 -0.000007227 0.000006747 0.000001498 0.000002843 -0.000001945 0.000001881 -0.000001926 0.000001267 0.000000479 -0.000005855 -0.000002028 -0.000006411 0.000005615 0.000002722 0.000004028 0.000005497 0.000000685 0.000006234 -0.000006461 0.000001197 -0.000029343 0.000006199 0.000001061 -0.000000215 -0.000000123 0.000007406 0.000039600 -0.000027971 -0.000000555 -0.000026566 0.000013116 0.000003081 0.000024768 -0.000001950 -0.000001933 0.000012371 -0.000007394 -0.000006357 -0.000005646 0.000008694 -0.000004187 0.000009195 -0.000002836 0.000008219 -0.000038515 0.000007579 -0.000003160 -0.000000759 -0.000003377 0.000002762 0.000001316 0.000003570 0.000004142 -0.000000982 0.000001369 -0.000006816 -0.000000456 -0.000000318 -0.000002006 0.000001010 0.000002852 -0.000002420 -0.000000393 0.000000218 -0.000008390 0.000002199 -0.000004978 0.000005127 0.000001347 0.000003063 0.000006133 -0.000006643 -0.000007074 0.000002286 0.000005434 0.000006966 0.000004422 -0.000002164 -0.000000409 -0.000000998 -0.000001531 0.000003873 -0.000004106 0.000006777 0.000011036 -0.000011512 0.000006970 -0.000001289 -0.000008547 0.000002965 -0.000002752 0.000007207 -0.000001130 0.000003618 0.000005468 0.000002102 -0.000000975 0.000002699 -0.000006477 -0.000002592 -0.000010097 -0.000003570 0.000006718 0.000010215 0.000001809 -0.000007307 -0.000002161 0.000001054 0.000003345 0.000009388 -0.000002777 -0.000000099 0.000008253 228.1586999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000014642 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26479.inp" -scrdir="/scratch/" chk=000014642-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014642 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000060 0.000016 0.052472 0.016611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.911696e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.1612931391 224 520 224 68 68 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332572 0.000000 6.418441 6.479728 0.000000 5.006793 6.650356 11.113232 0.000000 6.362445 7.750944 12.595349 1.545240 0.000000 3.827483 5.200263 10.174660 1.545138 2.579952 0.000000 7.588438 9.161774 13.614340 2.581802 1.545302 3.963499 0.000000 2.431579 4.233948 8.662804 2.575437 3.959947 1.546824 5.157214 0.000000 8.925943 10.318342 15.072072 3.965319 2.582388 5.162338 1.545838 6.505237 0.000000 1.491472 2.736743 7.890034 3.928735 5.124297 2.544354 6.472590 1.528359 7.706676 0.000000 10.164850 11.699782 16.134381 5.158363 3.961033 6.504306 2.576573 7.733741 1.544039 9.033405 0.000000 1.401507 1.258290 5.708225 6.288077 7.559918 4.983053 8.862653 3.731073 10.140863 2.448839 11.435588 0.000000 2.397570 2.439749 4.223892 7.388103 8.759921 6.219433 9.966704 4.818625 11.321014 3.769037 12.541133 1.485981 0.000000 3.706494 2.896499 3.687011 8.710615 10.032377 7.463455 11.292356 6.135498 12.608404 4.942220 13.868921 2.496990 1.421878 0.000000 2.776711 3.712969 3.742809 7.379089 8.853450 6.442715 9.901109 4.922389 11.341950 4.267845 12.441408 2.544824 1.418880 2.452072 0.000000 4.853629 4.299647 2.397308 9.834063 11.215762 8.673767 12.408678 7.270081 13.774637 6.199331 14.980151 3.796567 2.456111 1.403759 2.834925 0.000000 4.184313 4.890369 2.474116 8.673126 10.172239 7.810732 11.153765 6.276881 12.622720 5.675397 13.665334 3.828611 2.452435 2.827696 1.407604 2.463384 0.000000 5.037949 5.118884 1.400872 9.813130 11.274678 8.821044 12.341887 7.325181 13.777557 6.500811 14.882612 4.309566 2.824274 2.434072 2.441619 1.416450 1.418398 0.000000 5.129280 6.901306 11.008357 1.110002 2.180505 2.179611 2.807623 2.809999 4.253589 4.217811 5.274307 6.440740 7.440444 8.785356 7.322559 9.847365 8.563563 9.744721 0.000000 5.110568 6.933433 10.961590 1.110055 2.179849 2.180336 2.814416 2.794207 4.253647 4.221836 5.278472 6.443983 7.424031 8.784349 7.271784 9.833084 8.504343 9.704613 1.776146 0.000000 6.547458 7.768007 12.829277 2.180120 1.110256 2.812477 2.179608 4.246460 2.807380 5.247676 4.247627 7.671795 8.921959 10.148805 9.101363 11.365915 10.439257 11.492940 3.095876 2.531548 0.000000 6.556818 7.730225 12.866604 2.180580 1.110266 2.804727 2.179937 4.252744 2.813459 5.237041 4.251541 7.662264 8.930407 10.143465 9.139191 11.373118 10.485562 11.523570 2.539857 3.095758 1.775983 0.000000 4.138562 5.172497 10.500063 2.178767 2.814838 1.110024 4.251859 2.185750 5.286184 2.766091 6.686480 5.135495 6.452720 7.608983 6.821804 8.871342 8.205286 9.129309 2.526699 3.094753 3.149766 2.582536 0.000000 4.135041 5.225694 10.474892 2.178940 2.799183 1.109938 4.246795 2.184412 5.270419 2.786057 6.677602 5.156066 6.453722 7.625784 6.791101 8.875491 8.168260 9.109575 3.094308 2.541340 2.573968 3.111602 1.776477 0.000000 7.672848 9.345940 13.533960 2.814862 2.181022 4.252556 1.110327 5.281663 2.179733 6.653590 2.802600 8.973655 10.008757 11.352624 9.863928 12.422520 11.074262 12.292206 2.583750 3.146267 3.095969 2.533798 4.438170 4.782669 0.000000 7.658862 9.373247 13.490488 2.809194 2.181351 4.254168 1.110348 5.270795 2.179425 6.657417 2.802490 8.976467 9.994854 11.351469 9.821246 12.409318 11.022274 12.255881 3.125235 2.584946 2.538634 3.096447 4.788624 4.449726 1.776012 0.000000 2.658878 4.616760 8.507960 2.806281 4.256977 2.187194 5.279278 1.107235 6.693835 2.161952 7.818124 3.973596 4.883676 6.229698 4.815100 7.273796 6.101776 7.214179 2.584858 3.109564 4.788532 4.463919 2.552091 3.101688 5.168497 5.444504 0.000000 2.636440 4.645997 8.470749 2.826046 4.258509 2.186108 5.295634 1.107235 6.696816 2.162386 7.831097 3.976843 4.868638 6.230225 4.766394 7.263079 6.049600 7.180955 3.167931 2.589475 4.436514 4.795294 3.101737 2.531078 5.491669 5.174296 1.779779 0.000000 9.065112 10.301691 15.300084 4.252397 2.808093 5.276777 2.178419 6.686918 1.109264 7.781109 2.182051 10.216790 11.453273 12.696679 11.566707 13.903063 12.877146 13.982375 4.449257 4.786968 3.126046 2.582460 5.164961 5.439998 2.533942 3.093400 6.827804 7.049569 0.000000 9.053546 10.326984 15.261671 4.248824 2.808898 5.278532 2.178371 6.678583 1.109267 7.784801 2.181451 10.219615 11.441364 12.695944 11.530404 13.891483 12.832468 13.950532 4.783735 4.438503 2.576723 3.136765 5.469402 5.150647 3.093577 2.532859 7.038954 6.805557 1.774512 0.000000 2.119159 2.707188 8.224869 4.271695 5.294110 2.822474 6.708306 2.199914 7.838348 1.106304 9.219360 2.717737 4.086826 5.119987 4.736098 6.418952 6.117311 6.837044 4.801436 4.476022 5.182316 5.456858 3.127404 2.608359 7.058913 6.845365 3.102192 2.545613 7.947290 7.758953 0.000000 2.120815 2.646148 8.229032 4.272688 5.314992 2.843948 6.713116 2.200406 7.858262 1.105981 9.227584 2.688960 4.074921 5.092527 4.751262 6.401428 6.133972 6.838491 4.445377 4.805091 5.513266 5.193622 2.611194 3.192745 6.823743 7.066495 2.529546 3.102028 7.775916 7.990133 1.789268 0.000000 10.268086 11.881565 16.108894 5.318486 4.283877 6.721568 2.843484 7.857193 2.198329 9.202142 1.106515 11.560969 12.615097 13.957955 12.453790 15.032427 13.642937 14.883373 5.200189 5.503371 4.812353 4.473226 6.841089 7.065096 2.616457 3.164821 7.784835 8.005842 2.548883 3.108123 9.514047 9.344913 0.000000 10.257764 11.903278 16.072440 5.315677 4.284167 6.722727 2.843743 7.850040 2.198085 9.205063 1.106538 11.563317 12.604197 13.957180 12.420065 15.021653 13.600799 14.853458 5.491175 5.201462 4.472320 4.816159 7.074814 6.842959 3.165335 2.616608 7.971985 7.790598 3.108371 2.547156 9.355936 9.524693 1.785730 0.000000 11.093664 12.522598 17.150335 6.098333 4.780695 7.358865 3.540012 8.664668 2.204528 9.902481 1.105606 12.329830 13.482939 14.787457 13.440309 15.931630 14.686420 15.881320 6.265314 6.266705 4.935043 4.940649 7.467011 7.453126 3.819057 3.819050 8.791457 8.797438 2.529899 2.529734 10.033008 10.049568 1.787253 1.787191 0.000000 4.047199 2.556847 4.572811 8.942390 10.164599 7.586103 11.507646 6.398346 12.746040 5.044214 14.074330 2.671303 2.168954 1.094771 3.435347 2.177749 3.922236 3.434693 9.083937 9.104014 10.219639 10.193993 7.625006 7.663408 11.619360 11.636857 6.587937 6.607085 12.768851 12.785183 5.089584 5.043730 14.204380 14.218909 14.944516 0.000000 2.412224 4.019177 4.643499 6.505375 8.014199 5.714613 8.977519 4.169427 10.448754 3.820841 11.491413 2.762327 2.172369 3.439087 1.093172 3.928017 2.176521 3.437743 6.409746 6.337997 8.310854 8.364158 6.186014 6.136943 8.914154 8.856002 3.991739 3.917830 10.720011 10.671709 4.399360 4.431652 11.484377 11.439312 12.510217 4.330109 0.000000 5.840270 4.981566 2.590584 10.842233 12.194284 9.633796 13.422100 8.269626 14.764222 7.123543 15.997165 4.682222 3.457056 2.186336 3.928134 1.093512 3.444514 2.168425 10.872173 10.866991 12.317269 12.316071 9.783427 9.796503 13.449164 13.443939 8.296364 8.293868 14.864879 14.860406 7.279606 7.254593 16.060313 16.056096 16.933646 2.539047 5.021288 0.000000 4.828597 5.854555 2.739644 8.908457 10.439122 8.212566 11.296620 6.666835 12.802398 6.291878 13.747882 4.718105 3.447434 3.925360 2.176424 3.457747 1.097671 2.188622 8.731058 8.650616 10.756545 10.820918 8.681524 8.627059 11.163811 11.092528 6.401982 6.332519 13.116498 13.055774 6.791708 6.820642 13.681882 13.623754 14.798085 5.019904 2.512846 4.347732 0.000000 6.703295 7.072544 0.989671 11.169729 12.682438 10.347518 13.611374 8.810416 15.100565 8.193890 16.089953 6.177213 4.702295 4.415097 3.935217 3.243493 2.539511 1.986081 11.016021 10.953357 12.956341 13.007897 10.733947 10.694962 13.491437 13.433178 8.592408 8.542252 15.375777 15.324625 8.585684 8.600063 16.031324 15.982334 17.129724 5.381534 4.668344 3.564636 2.381551 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:40OO1OCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4512059 0.0816579 0.0776157 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= 11628 NPrTT= 58414 LenC2= 8606 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.81D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.007279813300 -809.016309536503 -0.009029723203 -809.254153667265 -0.237844130761 -808.377078253779 0.877075413486 -809.347728279171 -0.970650025392 -809.422219145839 -0.074490866668 -809.424960234921 -0.002741089082 -809.425277177222 -0.000316942300 -809.425311798799 -0.000034621578 -809.425447275364 -0.000135476565 -809.425446106533 0.000001168831 -809.425447679091 -0.000001572558 -809.425447637565 0.000000041527 -809.425447707818 -0.000000070254 -809.425447710605 -0.000000002786 -809.425447710765 -0.000000000161 -809.425447710824 -0.000000000059 -809.425447711 17 8.052970892965e+02 -4.224866513472e+03 1.440982683326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239638. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.89D+02 1.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.56D+02 3.47D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.69D-01 9.63D-02. 119 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.83D-04 1.51D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.81D-08 2.02D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.63D-12 3.66D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.29D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.388 -16.317 174.504 0.532 0.645 104.635 380.549 -38.308 354.070 1.339 2.810 174.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.600S 2017-04-20T04:09:08.000+02:00 -18.80757 -18.79766 -18.75010 -10.02069 -9.98457 -9.94865 -9.92323 -9.92219 -9.92187 -9.91827 -9.91437 -9.89737 -9.89560 -9.89041 -9.88749 -9.88740 -9.88585 -9.87882 -0.99734 -0.98599 -0.91956 -0.78974 -0.73551 -0.71584 -0.69959 -0.69190 -0.67663 -0.63618 -0.59845 -0.57372 -0.56747 -0.53728 -0.52033 -0.51055 -0.50871 -0.50392 -0.46337 -0.44050 -0.43411 -0.42112 -0.40648 -0.39848 -0.39377 -0.38757 -0.38045 -0.37719 -0.37626 -0.36593 -0.35974 -0.35045 -0.34748 -0.33385 -0.32461 -0.31907 -0.31821 -0.30750 -0.29736 -0.29593 -0.29130 -0.29091 -0.27965 -0.27935 -0.27281 -0.26497 -0.25009 -0.23942 -0.22101 -0.21116 -0.07743 -0.04917 0.01097 0.02158 0.05422 0.08195 0.08362 0.08806 0.09066 0.10157 0.10610 0.11607 0.12411 0.13679 0.13750 0.14500 0.14654 0.15239 0.15353 0.15829 0.16185 0.16531 0.16854 0.17648 0.17881 0.18300 0.18817 0.19423 0.19819 0.20046 0.20641 0.21054 0.21543 0.22135 0.23203 0.23474 0.24060 0.24311 0.25007 0.26355 0.26634 0.27379 0.27670 0.28050 0.28568 0.30038 0.30598 0.30662 0.30765 0.31735 0.31833 0.31924 0.32534 0.34407 0.34522 0.34757 0.35107 0.36294 0.36894 0.37110 0.37372 0.37791 0.38827 0.39230 0.40800 0.41004 0.41474 0.42593 0.43852 0.44627 0.45071 0.46636 0.47774 0.48190 0.48919 0.49419 0.49772 0.50912 0.51347 0.51904 0.53389 0.54675 0.56255 0.60811 0.61592 0.62652 0.65329 0.68181 0.68706 0.69993 0.71816 0.72697 0.73352 0.79294 0.82348 0.83353 0.84201 0.85229 0.87129 0.89681 0.90783 0.91796 0.93423 0.94803 0.95887 0.96269 0.96895 0.97922 0.99123 1.00705 1.01007 1.02543 1.04188 1.04650 1.05763 1.07873 1.08487 1.09292 1.10676 1.11261 1.14229 1.16031 1.16288 1.17043 1.18794 1.19068 1.19817 1.22581 1.24964 1.26589 1.30499 1.34623 1.42641 1.45449 1.53176 1.68083 1.70265 1.77520 22.26094 22.46880 22.48034 22.53611 22.56146 22.56407 22.57761 22.61264 22.64226 22.65600 22.66648 22.67879 22.68753 22.69543 22.76690 41.50264 41.52480 41.56463 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 O O O 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 -0.290707 -0.261108 -0.422480 -0.378355 -0.371062 -0.374982 -0.352611 -0.396017 -0.356393 -0.274085 -0.695904 0.187445 0.222285 -0.322371 -0.312068 -0.342063 -0.375329 0.296136 0.194129 0.193420 0.190271 0.190521 0.194847 0.195305 0.188244 0.187872 0.211355 0.211312 0.195385 0.195275 0.226132 0.228099 0.209785 0.209683 0.215876 0.272548 0.270472 0.257304 0.223692 0.358141 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 O O O C C C C C C C C C C C C C C C -0.290707 -0.261108 -0.064339 0.009194 0.009730 0.015170 0.023506 0.026650 0.034268 0.180146 -0.060560 0.187445 0.222285 -0.049823 -0.041597 -0.084758 -0.151637 0.296136 0.00000 -4.66160770e-01 -1.40367653e+00 -2.95411721e-02 2.61388220e+02 -1.63174243e+01 1.74503539e+02 5.32364240e-01 6.45065569e-01 1.04634758e+02 -11.8250 -0.0008 -0.0008 0.0009 3.1636 7.2290 15.7634 19.8251 32.9871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3950 18.9346 32.6320 41.1416 69.0824 71.6119 76.2063 96.0628 103.2363 133.5713 140.9115 141.2728 165.9405 176.3774 227.9421 235.7427 297.0108 301.9384 329.5049 364.6979 390.5868 393.6200 415.0750 441.5543 472.9497 502.3929 523.2510 600.1091 630.9961 674.2368 720.3635 728.6415 750.0970 752.5623 773.5741 791.3668 817.0659 821.5046 853.1702 857.7922 888.0945 913.2180 936.4498 963.6406 990.3809 993.8856 1001.8528 1010.1331 1023.4540 1045.7525 1059.2822 1078.4501 1079.8658 1087.5372 1104.4712 1126.0443 1144.9195 1152.2606 1174.1563 1188.5324 1220.3797 1224.1514 1243.1863 1256.5566 1258.3293 1265.4911 1275.6352 1283.2756 1293.8086 1295.9291 1303.8375 1306.8680 1338.5081 1355.0652 1357.6579 1375.7573 1390.6651 1400.8731 1430.5917 1460.9377 1461.6926 1466.3108 1468.3267 1474.3589 1478.1770 1480.6251 1486.7066 1489.5342 1498.5681 1586.4548 1616.6200 1623.6845 2950.8497 2952.2463 2955.7274 2962.4547 2968.4932 2971.8638 2984.7240 2986.8505 2992.9754 2998.9352 3005.6118 3021.6564 3035.6421 3044.2827 3068.1682 3070.8517 3072.4534 3119.6725 3155.4231 3176.2203 3179.7255 3577.9902 4.0913 3.1983 2.1838 3.4299 3.0074 3.9321 2.3995 3.5442 2.5854 2.1925 2.0970 4.1284 5.0063 3.4746 4.3633 1.1248 4.8784 6.0383 4.2617 5.3808 3.7938 1.1367 2.8276 3.4516 3.3388 2.9022 4.7529 6.9754 7.0730 4.1669 1.0619 1.0813 2.4821 1.3928 7.5380 1.1654 1.3440 7.4564 1.5633 1.2125 2.0071 6.4654 1.1969 1.3592 1.3473 4.5178 3.1131 1.1193 3.5666 3.3328 4.2330 2.5061 2.2939 2.2766 1.4344 2.9796 1.3616 1.4755 1.1126 1.6424 1.2913 1.3749 2.4700 2.9573 1.2803 1.4020 1.1152 1.0532 1.1253 1.0915 1.3314 1.3270 1.4187 1.6199 1.6056 1.5697 1.2174 5.5477 3.5487 1.0735 1.0749 1.0689 1.0809 1.0791 1.0424 1.0808 1.0875 1.0964 2.7797 7.1874 9.8462 6.6453 1.0589 1.0588 1.0592 1.0590 1.0585 1.0367 1.0968 1.0596 1.0991 1.0567 1.1021 1.1039 1.1042 1.1046 1.1007 1.0993 1.1078 1.0905 1.0889 1.0950 1.0963 1.0660 0.0006 0.0007 0.0014 0.0034 0.0085 0.0119 0.0082 0.0193 0.0162 0.0230 0.0245 0.0485 0.0812 0.0637 0.1336 0.0368 0.2536 0.3243 0.2726 0.4217 0.3410 0.1038 0.2870 0.3965 0.4400 0.4316 0.7667 1.4801 1.6592 1.1161 0.3247 0.3382 0.8228 0.4648 2.6577 0.4300 0.5287 2.9648 0.6705 0.5256 0.9327 3.1768 0.6184 0.7436 0.7786 2.6293 1.8410 0.6729 2.2011 2.1474 2.7985 1.7173 1.5760 1.5865 1.0309 2.2260 1.0516 1.1542 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