Gaussian 09 GINC-KIMIK2069 CBGUSER 000228699 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17547.inp" -scrdir="/scratch/" chk=000228699.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228699 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 16 16 16 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 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 18 18 18 19 19 19 11 15 12 17 17 5 6 7 20 10 21 22 8 9 23 24 25 13 26 14 27 28 29 30 13 14 15 16 31 34 35 32 33 36 37 38 18 19 39 40 41 42 43 1.3806 1.457 1.4724 1.3797 1.2066 1.5451 1.5149 1.535 1.1209 1.526 1.1067 1.1074 1.3997 1.4085 1.0949 1.0965 1.095 1.3999 1.09 1.3899 1.0902 1.0953 1.0954 1.0979 1.3981 1.4097 1.5344 1.5157 1.1182 1.0836 1.0872 1.1068 1.1018 1.1014 1.0974 1.0965 1.5054 1.5226 1.1122 1.1123 1.0978 1.0965 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 5 6 6 7 4 4 4 10 10 21 4 4 8 4 4 4 23 23 24 6 6 13 6 6 14 5 5 5 28 28 29 1 1 13 2 2 2 15 15 16 8 8 11 9 9 11 1 1 1 12 12 32 12 12 12 36 36 37 2 2 3 17 17 17 19 19 39 18 18 18 41 41 42 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 17 6 7 20 7 20 20 10 21 22 21 22 22 8 9 9 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 13 14 14 15 16 31 16 31 31 11 34 34 11 35 35 12 32 33 32 33 33 36 37 38 37 38 38 3 18 18 19 39 40 39 40 40 41 42 43 42 43 43 117.943 118.4473 111.3506 110.6755 107.6998 110.4911 108.8201 107.6723 112.1007 110.034 109.2291 109.8107 109.7065 105.7607 121.2299 119.5957 119.1744 111.334 110.9432 112.0479 107.5717 107.5316 107.1876 121.1918 119.8153 118.9929 120.9283 119.7718 119.2999 111.249 111.7929 111.3 107.5369 107.4663 107.2711 125.6144 112.5889 121.7965 102.2569 108.4108 107.9974 114.1689 111.0737 112.2499 118.3255 119.778 121.8964 118.5834 121.8422 119.5744 102.4777 109.5483 108.7594 111.4987 113.5721 110.6129 110.5732 111.4488 112.2047 107.1011 107.1451 108.1324 121.7087 108.226 130.0586 110.5511 110.4481 108.3638 110.8437 110.6974 105.8086 111.7581 111.1309 111.4344 107.5456 107.1127 107.6371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 17 17 17 12 12 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 9 9 4 4 8 8 6 6 26 26 6 6 27 27 1 1 14 14 1 1 13 13 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 31 2 2 2 3 3 3 17 17 17 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 15 15 15 12 12 12 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 12 32 33 15 16 31 3 18 10 21 22 10 21 22 10 21 22 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 13 26 13 26 14 27 14 27 11 34 11 34 11 35 11 35 8 34 8 34 9 35 9 35 1 32 33 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 0.6215 -179.5392 176.3717 57.8902 -63.1167 158.4011 -80.6754 41.1775 0.8715 -179.9756 -65.2673 57.241 172.9237 171.4171 -66.0746 49.6082 53.9636 176.4719 -67.8453 -62.968 116.9581 60.4527 -119.6212 178.4707 -1.6031 -63.2737 176.9566 57.1962 172.9155 53.1458 -66.6146 54.1967 -65.573 174.6666 178.2603 -61.4973 58.4415 55.6253 175.8677 -64.1935 -60.2043 60.0381 179.9769 -179.9615 0.06 0.1121 -179.8664 179.9903 -0.0581 -0.0821 179.8696 -0.0712 -179.9623 179.9075 0.0164 0.0129 179.9631 -179.939 0.0112 179.8251 -0.2862 -0.0003 179.8883 -179.8174 0.2313 0.0289 -179.9224 -122.979 -5.883 119.8975 120.1656 -122.7384 3.0421 -7.9828 109.1132 -125.1064 67.1866 -173.8059 -52.3715 -179.571 -60.5635 60.8709 -52.0238 66.9837 -171.5819 135.379 12.331 -103.1439 -45.5626 -168.6105 75.9145 -65.9605 173.8908 53.8448 56.8573 -63.2913 176.6627 173.9521 53.8034 -66.2425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 10771 LenP2D= 33427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00173 0.00210 0.00249 0.00286 0.00307 0.00388 0.00421 0.00614 0.00690 0.01463 0.01637 0.01970 0.02077 0.02083 0.02087 0.02098 0.02148 0.02186 0.02310 0.02531 0.03408 0.03685 0.03837 0.04048 0.04533 0.04694 0.04888 0.04961 0.05273 0.05445 0.05479 0.05519 0.05532 0.05548 0.05592 0.05603 0.05676 0.05685 0.05808 0.05931 0.07702 0.08464 0.09317 0.10921 0.12313 0.12891 0.13354 0.14459 0.14970 0.15527 0.15593 0.15741 0.15889 0.15945 0.15991 0.16002 0.16011 0.16023 0.16030 0.16049 0.16094 0.16136 0.16188 0.16380 0.17578 0.18103 0.18772 0.20819 0.21481 0.21963 0.22763 0.22982 0.23514 0.24133 0.24239 0.24801 0.25531 0.26222 0.28165 0.29058 0.29398 0.29679 0.29957 0.30705 0.31041 0.31475 0.31686 0.31912 0.32095 0.32243 0.32692 0.32899 0.32953 0.33130 0.33510 0.33629 0.33725 0.33832 0.33968 0.34063 0.34080 0.34109 0.34128 0.34180 0.34228 0.34256 0.34735 0.34838 0.35061 0.35368 0.35513 0.36386 0.40254 0.41185 0.42485 0.43665 0.45132 0.45749 0.46457 0.47361 0.55306 0.86915 RFO step: Lambda=-1.81476116D-09. 1 2 0.00075958 0.00000070 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.65938 2.77170 2.83436 2.64702 2.36603 2.94379 2.89401 2.93331 2.09807 2.91616 2.09596 2.09566 2.67711 2.68386 2.09051 2.08781 2.09073 2.67039 2.07282 2.66186 2.07301 2.08927 2.09148 2.08787 2.67815 2.67404 2.88174 2.90053 2.08788 2.06800 2.06815 2.09503 2.09779 2.08310 2.08880 2.08747 2.87361 2.90826 2.09361 2.08960 2.08442 2.08682 2.08588 2.05238 2.04203 1.96110 1.93016 1.86938 1.94504 1.87514 1.87863 1.98608 1.90354 1.88988 1.91270 1.91232 1.85462 2.11991 2.11246 2.05082 1.93242 1.94054 1.93850 1.89090 1.88001 1.87923 2.12666 2.08853 2.06799 2.12356 2.08132 2.07830 1.94011 1.93715 1.93886 1.88070 1.88510 1.87941 2.17519 2.01680 2.09120 1.84322 1.90341 1.88200 1.97206 1.92575 1.93305 2.08400 2.08312 2.11606 2.09014 2.12096 2.07209 1.87349 1.92925 1.92053 1.91929 1.91580 1.90536 1.91876 1.92673 1.93994 1.88413 1.89706 1.89601 2.15095 1.92109 2.21110 1.96951 1.87109 1.88875 1.93492 1.94976 1.84368 1.93537 1.92564 1.93996 1.89565 1.87398 1.89160 0.01915 -3.12574 3.08321 0.98994 -1.11590 2.58932 -1.56969 0.53045 0.05049 -3.08076 -1.08606 1.05526 3.06635 3.01148 -1.13038 0.88071 0.96912 3.11044 -1.16165 -1.08869 2.05549 1.08880 -2.05021 -3.14045 0.00373 -1.00426 -3.10723 1.08366 3.08422 0.98125 -1.11105 1.03238 -1.07058 3.12030 -3.14006 -1.04708 1.04344 1.00684 3.09982 -1.09284 -1.02174 1.07124 -3.12142 -3.13853 0.00257 0.00057 -3.14152 3.13959 -0.00440 0.00048 3.13967 -0.00204 3.13860 3.14004 -0.00250 -0.00002 3.13959 -3.13922 0.00039 3.14063 0.00000 0.00247 -3.13816 -3.13993 0.00358 -0.00147 -3.14114 -1.32617 0.77344 2.86991 2.87780 -1.30578 0.79069 0.70315 2.80275 -1.38396 1.03863 3.11540 -1.06259 3.08269 -1.12372 0.98148 -1.02983 1.04694 -3.13104 -2.97194 1.17594 -0.80521 0.18044 -1.95486 2.34717 -0.99525 -3.09627 1.08798 1.10383 -0.99719 -3.09612 -3.12807 1.05410 -1.04484 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00005 0.00005 -0.00005 -0.00006 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00016 0.00012 0.00001 -0.00003 -0.00013 -0.00009 0.00000 0.00004 -0.00016 -0.00012 -0.00013 -0.00009 -0.00005 -0.00006 -0.00012 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00014 -0.00013 -0.00012 -0.00011 -0.00010 -0.00009 -0.00162 -0.00179 -0.00165 -0.00171 -0.00187 -0.00173 -0.00034 -0.00035 -0.00037 -0.00021 -0.00021 -0.00023 -0.00029 -0.00030 -0.00031 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00005 0.00000 0.00002 -0.00006 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00150 -0.00166 -0.00159 -0.00160 -0.00177 -0.00169 -0.00040 -0.00040 -0.00042 -0.00025 -0.00025 -0.00026 -0.00029 -0.00029 -0.00031 2.65937 2.77168 2.83434 2.64702 2.36602 2.94378 2.89401 2.93331 2.09807 2.91616 2.09597 2.09566 2.67711 2.68386 2.09051 2.08781 2.09073 2.67039 2.07282 2.66186 2.07301 2.08927 2.09148 2.08787 2.67815 2.67404 2.88175 2.90053 2.08788 2.06800 2.06815 2.09504 2.09779 2.08310 2.08880 2.08747 2.87362 2.90823 2.09360 2.08963 2.08442 2.08682 2.08588 2.05236 2.04205 1.96109 1.93017 1.86938 1.94505 1.87513 1.87862 1.98608 1.90354 1.88989 1.91269 1.91233 1.85462 2.11990 2.11246 2.05082 1.93243 1.94054 1.93849 1.89090 1.88001 1.87923 2.12666 2.08854 2.06799 2.12356 2.08132 2.07831 1.94010 1.93716 1.93886 1.88070 1.88510 1.87941 2.17517 2.01681 2.09120 1.84323 1.90338 1.88202 1.97205 1.92576 1.93306 2.08400 2.08313 2.11606 2.09013 2.12096 2.07209 1.87351 1.92927 1.92050 1.91928 1.91581 1.90536 1.91876 1.92674 1.93994 1.88413 1.89705 1.89601 2.15096 1.92104 2.21113 1.96954 1.87114 1.88867 1.93500 1.94972 1.84362 1.93541 1.92563 1.93996 1.89563 1.87395 1.89162 0.01893 -3.12589 3.08331 0.99003 -1.11579 2.58928 -1.56976 0.53038 0.05040 -3.08095 -1.08606 1.05525 3.06634 3.01147 -1.13041 0.88068 0.96911 3.11042 -1.16168 -1.08882 2.05531 1.08866 -2.05039 -3.14058 0.00355 -1.00424 -3.10721 1.08367 3.08425 0.98128 -1.11103 1.03241 -1.07056 3.12033 -3.14007 -1.04709 1.04344 1.00684 3.09982 -1.09284 -1.02173 1.07126 -3.12141 -3.13855 0.00255 0.00059 -3.14149 3.13962 -0.00439 0.00046 3.13965 -0.00206 3.13861 3.14001 -0.00250 -0.00002 3.13957 -3.13920 0.00039 3.14071 0.00006 0.00248 -3.13818 -3.14000 0.00354 -0.00147 -3.14112 -1.32623 0.77340 2.86987 2.87777 -1.30578 0.79069 0.70312 2.80274 -1.38397 1.03856 3.11533 -1.06264 3.08261 -1.12380 0.98141 -1.02990 1.04688 -3.13110 -2.97344 1.17428 -0.80680 0.17884 -1.95663 2.34548 -0.99565 -3.09667 1.08757 1.10358 -0.99744 -3.09639 -3.12836 1.05381 -1.04514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004449 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 18 18 18 19 19 19 11 15 12 17 17 5 6 7 20 10 21 22 8 9 23 24 25 13 26 14 27 28 29 30 13 14 15 16 31 34 35 32 33 36 37 38 18 19 39 40 41 42 43 1.4073 1.4667 1.4999 1.4007 1.252 1.5578 1.5314 1.5522 1.1103 1.5432 1.1091 1.109 1.4167 1.4202 1.1063 1.1048 1.1064 1.4131 1.0969 1.4086 1.097 1.1056 1.1068 1.1049 1.4172 1.415 1.525 1.5349 1.1049 1.0943 1.0944 1.1086 1.1101 1.1023 1.1053 1.1046 1.5206 1.539 1.1079 1.1058 1.103 1.1043 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 5 5 5 6 6 7 4 4 4 10 10 21 4 4 8 4 4 4 23 23 24 6 6 13 6 6 14 5 5 5 28 28 29 1 1 13 2 2 2 15 15 16 8 8 11 9 9 11 1 1 1 12 12 32 12 12 12 36 36 37 2 2 3 17 17 17 19 19 39 18 18 18 41 41 42 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 17 6 7 20 7 20 20 10 21 22 21 22 22 8 9 9 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 13 14 14 15 16 31 16 31 31 11 34 34 11 35 35 12 32 33 32 33 33 36 37 38 37 38 38 3 18 18 19 39 40 39 40 40 41 42 43 42 43 43 117.5926 116.9997 112.363 110.5902 107.1074 111.4427 107.4374 107.6375 113.7938 109.0647 108.2821 109.5899 109.5681 106.2621 121.4618 121.0348 117.5033 110.7197 111.1847 111.0679 108.3404 107.7169 107.6718 121.8487 119.6641 118.4872 121.6709 119.2509 119.0781 111.1602 110.9906 111.0886 107.7564 108.0081 107.6823 124.6289 115.5541 119.8167 105.6088 109.0573 107.8309 112.9907 110.3375 110.7557 119.4043 119.3542 121.2415 119.756 121.5221 118.7219 107.3433 110.5378 110.0382 109.9672 109.7671 109.169 109.9369 110.3935 111.1506 107.9529 108.6933 108.6333 123.2404 110.0702 126.6864 112.8447 107.2054 108.2174 110.8626 111.7131 105.6351 110.8888 110.331 111.1512 108.6127 107.371 108.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 17 17 17 12 12 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 9 9 4 4 8 8 6 6 26 26 6 6 27 27 1 1 14 14 1 1 13 13 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 31 2 2 2 3 3 3 17 17 17 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 15 15 15 12 12 12 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 14 12 32 33 15 16 31 3 18 10 21 22 10 21 22 10 21 22 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 13 26 13 26 14 27 14 27 11 34 11 34 11 35 11 35 8 34 8 34 9 35 9 35 1 32 33 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 41 42 43 41 42 43 41 42 1.0972 -179.0918 176.6549 56.7193 -63.9363 148.3573 -89.9368 30.3925 2.8929 -176.5144 -62.2266 60.4621 175.6891 172.5451 -64.7662 50.4608 55.5264 178.2151 -66.5579 -62.3771 117.7709 62.3834 -117.4686 -179.9343 0.2137 -57.5399 -178.031 62.0889 176.7128 56.2217 -63.6584 59.1513 -61.3398 178.7801 -179.9123 -59.9933 59.7848 57.6877 177.6067 -62.6153 -58.5412 61.3778 -178.8441 -179.8246 0.1473 0.0324 -179.9957 179.885 -0.2524 0.0273 179.8899 -0.1169 179.8288 179.9109 -0.1434 -0.0013 179.8854 -179.8641 0.0225 179.9449 0.0003 0.1415 -179.8032 -179.9048 0.2054 -0.0841 -179.9739 -75.9839 44.3147 164.4338 164.8857 -74.8158 45.3033 40.2874 160.5859 -79.2949 59.5089 178.499 -60.8818 176.6252 -64.3846 56.2345 -59.0047 59.9855 -179.3954 -170.2797 67.3767 -46.1351 10.3385 -112.0051 134.4831 -57.0235 -177.4031 62.3367 63.245 -57.1346 -177.3948 -179.2251 60.3953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316006 0.000000 4.623241 2.260418 0.000000 5.676283 8.618564 10.146278 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3.729884 0.000000 3.786600 2.471619 3.385711 9.193460 9.785959 7.700873 9.695144 6.764489 7.411168 9.836770 4.984451 1.534893 5.359782 6.167044 2.551431 0.000000 3.901383 1.400742 1.252048 9.423193 9.936064 7.927843 10.346813 7.428738 7.201342 9.519976 5.195079 2.473724 6.127448 5.850157 3.649465 3.257603 0.000000 4.836006 2.395074 2.480915 9.877103 10.211077 8.454107 10.960720 8.039201 7.715459 9.577940 5.946091 3.796683 6.846715 6.462266 4.718189 4.546505 1.520648 0.000000 6.167553 3.764942 2.903903 11.233392 11.602971 9.821797 12.338602 9.490947 8.975692 10.907437 7.317844 5.017656 8.306128 7.708729 6.106830 5.614790 2.549112 1.538983 0.000000 6.193036 8.844872 10.292291 1.110252 2.162613 2.144064 2.164821 3.452623 2.601151 2.776411 4.835525 8.565218 4.617228 4.008621 7.241281 9.782314 9.729378 10.132578 11.408493 0.000000 6.459983 8.653463 10.607016 2.187603 1.109137 2.811511 2.827116 2.895981 4.090850 2.181578 5.129516 8.452662 4.185106 5.089783 6.981813 9.385714 9.805055 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3.429626 6.473286 2.163020 3.911385 4.950966 7.268177 8.212872 8.811424 10.300601 3.836921 2.433617 3.915583 3.970239 3.530122 2.462843 0.000000 4.552564 7.163830 8.301930 2.768685 3.877255 2.177850 3.863897 3.422711 1.096989 3.865003 3.431422 6.952477 3.915778 2.165519 5.859018 8.326359 7.848572 8.283280 9.444337 2.333741 4.560543 4.614092 4.573085 3.732552 4.589181 4.338660 0.000000 7.353090 9.156482 11.045950 3.555668 2.198964 4.125934 4.749775 4.602653 4.835173 1.105595 6.146113 9.347076 5.613987 5.803516 8.048891 10.449024 10.120341 10.067699 11.399997 3.792509 2.521586 2.526570 4.867552 5.682736 4.975392 4.551212 4.956469 0.000000 6.952626 9.038701 10.664432 2.867310 2.197703 3.516814 4.248215 4.490881 3.850671 1.106765 5.712869 9.169170 5.505238 4.986126 7.925639 10.427556 9.869865 9.889596 11.135797 2.593457 3.108104 2.542857 4.374786 4.959209 4.840864 4.771239 3.625379 1.787069 0.000000 5.627253 7.513839 9.322780 2.866390 2.197500 2.807762 4.326546 3.327185 3.266592 1.104855 4.452315 7.685443 4.130199 4.076423 6.428492 8.871257 8.445921 8.479590 9.817525 3.137153 2.551798 3.107152 4.812989 5.039156 4.596691 3.642427 3.536729 1.788384 1.785628 0.000000 2.514971 2.117832 2.411555 8.264174 9.063627 6.737464 8.878931 6.153502 6.097888 9.032575 3.898426 1.104857 4.796383 4.727977 2.171941 2.185992 2.553537 4.009259 5.023362 8.641366 8.904855 10.126530 9.972384 8.586443 8.772314 6.930403 6.848588 9.795100 9.421624 8.071228 0.000000 2.126332 2.518178 4.663543 6.598406 6.990107 5.154503 7.285362 4.164822 5.079142 6.975418 2.738578 2.170072 2.816843 4.060802 1.108644 2.928513 3.901864 4.695880 6.183616 7.253972 6.573170 8.072348 8.347306 7.346230 6.956111 4.671930 6.082773 7.538481 7.640121 6.013443 3.070511 0.000000 2.121175 3.375482 4.887330 6.675274 7.391877 5.227347 7.043925 4.249380 5.131573 7.684834 2.782947 2.168603 2.896520 4.095449 1.110101 2.694595 4.563750 5.740044 7.080700 7.323229 7.012306 8.411431 8.145409 6.863990 6.691860 4.764908 6.129466 8.396664 8.291095 6.846849 2.642147 1.808214 0.000000 2.793354 4.731038 6.691792 4.742293 5.198211 3.453684 5.172134 2.170389 3.912960 5.601517 2.194272 4.105025 1.094337 3.450735 2.593333 4.800955 6.046825 6.823475 8.316725 5.579823 4.682548 6.203617 6.225305 5.297719 4.710600 2.472759 5.009945 6.229643 6.362877 4.872984 4.691349 2.320852 2.409557 0.000000 2.566797 4.968592 5.829979 4.758480 5.745059 3.467029 5.722854 3.908901 2.189486 5.572418 2.165299 4.780726 3.434066 1.094416 4.030003 6.250245 5.490679 6.078153 7.180322 4.700242 6.088183 6.694000 6.654923 5.458567 6.121525 5.005579 2.514054 6.551339 5.576530 4.807838 4.519538 4.503868 4.517108 4.347206 0.000000 4.572561 2.712049 2.910381 10.162843 10.764492 8.652389 10.710192 7.781710 8.256304 10.737283 5.867155 2.173682 6.369881 6.951111 3.497281 1.102330 3.025209 4.301108 5.117544 10.698910 10.400022 11.841572 11.811604 10.520141 10.402553 8.327828 9.115318 11.346441 11.285111 9.740614 2.517784 3.877958 3.739408 5.865981 6.896925 0.000000 4.057598 3.439036 4.133530 9.221651 9.919319 7.760881 9.552573 6.791707 7.536809 10.134104 5.150917 2.181765 5.427673 6.347522 2.848726 1.105347 4.203242 5.574080 6.599527 9.838160 9.500091 10.947437 10.653172 9.306019 9.162186 7.242800 8.465288 10.794736 10.733827 9.232798 2.532490 3.401950 2.550275 4.828889 6.485416 1.785515 0.000000 4.188819 2.742564 4.123961 9.239354 9.672706 7.791695 9.753949 6.732744 7.663300 9.707868 5.227410 2.190818 5.367002 6.509970 2.796560 1.104643 3.719235 4.756211 5.919933 9.912746 9.171212 10.734386 10.834534 9.704873 9.318206 7.108187 8.636451 10.221025 10.387872 8.743546 3.108555 2.749728 2.949071 4.653534 6.727303 1.793295 1.795072 0.000000 4.516603 2.684082 3.108951 9.140543 9.441837 7.772496 10.311314 7.495253 6.977335 8.716668 5.457496 4.068206 6.415478 5.797622 4.689750 5.093011 2.129897 1.107890 2.193241 9.326300 9.425047 10.519368 11.272332 10.348015 10.382394 8.313505 7.468882 9.209700 8.962043 7.626041 4.248411 4.630191 5.775208 6.542375 5.380913 5.039778 6.074914 5.298396 0.000000 5.169229 2.535265 3.228634 10.040696 10.236648 8.641913 11.120650 8.096624 8.062074 9.594670 6.205323 3.999025 6.909888 6.871528 4.819742 4.522707 2.141599 1.105771 2.202354 10.388382 10.038146 11.332750 12.114034 11.211329 11.025979 8.762651 8.710860 9.985475 10.004847 8.490020 4.476882 4.564574 5.824219 6.754555 6.643911 4.325091 5.613609 4.473308 1.763659 0.000000 6.179836 4.127106 2.783795 11.240502 11.727729 9.833218 12.331410 9.620942 8.863981 11.052123 7.339473 5.204867 8.458667 7.580191 6.307664 5.933116 2.795972 2.189902 1.103027 11.329048 11.775403 12.795768 13.316685 12.204454 12.456596 10.504237 9.242539 11.623922 11.190836 9.986098 4.976171 6.551550 7.251082 8.573807 6.919726 5.428335 6.821218 6.411851 2.566574 3.117132 0.000000 6.898515 4.569846 3.989027 11.636507 11.893430 10.285348 12.826936 10.006004 9.447848 11.073284 7.941330 5.927870 8.896100 8.259125 6.894928 6.551253 3.500098 2.183781 1.104298 11.779598 11.876985 12.958732 13.780505 12.849339 12.900474 10.799933 9.865312 11.488576 11.272029 9.989206 6.009434 6.850561 7.916686 8.938141 7.737020 6.098999 7.573563 6.746514 2.519923 2.552189 1.792674 0.000000 6.706075 4.062407 2.969342 12.005771 12.391762 10.557921 13.042226 10.121367 9.766167 11.765783 7.941345 5.192176 8.867077 8.458331 6.440196 5.493620 2.841300 2.193799 1.103801 12.239645 12.286693 13.487279 14.061394 12.975273 13.024675 10.886739 10.296385 12.252039 12.050773 10.668798 5.220769 6.532211 7.329292 8.764560 7.971115 4.817370 6.459975 5.782394 3.114183 2.560985 1.778214 1.790693 0.000000 0.7707203 0.1198036 0.1115391 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 10795 LenP2D= 33396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.193081835357 -848.260230643731 -0.067148808374 -848.515689023903 -0.255458380172 -847.372372854758 1.143316169145 -848.520704095245 -1.148331240487 -848.649433320068 -0.128729224823 -848.650865575953 -0.001432255885 -848.651129231434 -0.000263655480 -848.651243863096 -0.000114631663 -848.651252615077 -0.000008751981 -848.651232515937 0.000020099140 -848.651234788869 -0.000002272932 -848.651234030110 0.000000758759 -848.651235026590 -0.000000996480 -848.651235063169 -0.000000036579 -848.651235064151 -0.000000000982 -848.651235064182 -0.000000000031 -848.651235064230 -0.000000000047 -848.651235064 18 8.452780405944e+02 -4.753031013149e+03 1.671649350019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72139315e-01 -6.99854242e-01 7.28903851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 1 -0.006536224 0.001179976 -0.003094107 0.005916271 -0.006679972 0.015753158 -0.030102886 0.032551719 -0.055502920 0.006348339 0.001515567 -0.000787090 0.005065601 0.000139843 0.001083278 0.010194032 0.006949495 -0.001984835 0.003338077 -0.001473538 -0.005039696 0.002669401 -0.003691570 0.004182111 0.003129837 0.004016424 -0.002485871 -0.003371061 0.002346459 0.004808079 -0.001250968 0.010046230 -0.009843778 0.002213015 -0.003262196 0.003998344 -0.000571954 -0.003257418 0.002656654 0.000501757 -0.001090087 0.000872608 0.001167324 0.009781659 -0.008795536 -0.008607434 -0.002123554 -0.010761364 0.020642249 -0.028526651 0.048180338 -0.003843958 -0.005783841 0.010059075 -0.007933820 0.009187610 0.002028860 -0.003310391 -0.004549690 0.004017233 -0.001181085 -0.001478718 -0.000555247 0.001398067 0.000075079 -0.000565470 0.007308464 0.001580872 0.001563527 -0.001042345 -0.001666143 -0.005628860 -0.002294063 -0.004871092 0.004936132 0.002031278 -0.002749418 0.002750858 0.003124102 0.002806539 -0.001269722 0.001073542 0.002005084 0.006692955 0.003599767 0.004630884 -0.004349466 -0.004593685 -0.000500066 -0.000858877 0.003019397 -0.009032775 0.002878013 -0.003214372 -0.002596195 -0.000427698 -0.001495037 -0.005423649 0.000346103 -0.004108462 -0.005136035 0.002728235 -0.003551523 0.001625674 -0.002448726 -0.001085894 0.001434021 -0.000813411 0.004245996 -0.000349523 -0.003288344 0.002091021 -0.003652366 0.004930103 -0.001985830 0.001532838 -0.006947180 0.000572975 0.002829567 -0.001573839 0.004264477 0.002006948 0.000248532 -0.002303288 -0.000195171 0.004695496 -0.001530711 -0.000152821 -0.002387654 0.055502920 0.009262833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.667830446056 -848.667841826278 -0.000011380223 -848.667841839472 -0.000000013194 -848.667841844786 -0.000000005313 -848.667841850434 -0.000000005648 -848.667841850784 -0.000000000351 -848.667841850822 -0.000000000038 -848.667841850841 -0.000000000019 -848.667841851 8 8.443526610352e+02 -4.731879732506e+03 1.661675250902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.799688 -18.789420 -18.756920 -10.024159 -9.967398 -9.960656 -9.960067 -9.912307 -9.904653 -9.902784 -9.902382 -9.902277 -9.900973 -9.899869 -9.898965 -9.888693 -9.886512 -9.880263 -9.875187 -1.002176 -0.967006 -0.925604 -0.776517 -0.740256 -0.723048 -0.703259 -0.675227 -0.668138 -0.647284 -0.625521 -0.603277 -0.564467 -0.558464 -0.544517 -0.532259 -0.502757 -0.499158 -0.478996 -0.449332 -0.437325 -0.426124 -0.414818 -0.409333 -0.403937 -0.392183 -0.388873 -0.383826 -0.381240 -0.374063 -0.368571 -0.362735 -0.357561 -0.351826 -0.343980 -0.339861 -0.330408 -0.325400 -0.321865 -0.318394 -0.311611 -0.301487 -0.299898 -0.292909 -0.288583 -0.282154 -0.277187 -0.271875 -0.263693 -0.253161 -0.224507 -0.223634 -0.186509 -0.041092 -0.036288 -0.020936 0.045737 0.059818 0.077849 0.089486 0.092150 0.096139 0.099571 0.102252 0.114875 0.116158 0.117338 0.122202 0.130230 0.139970 0.142730 0.152868 0.158660 0.161219 0.162975 0.164727 0.167401 0.169570 0.170933 0.172688 0.179790 0.181302 0.188020 0.189705 0.192263 0.194247 0.196253 0.198810 0.200733 0.205229 0.215770 0.220819 0.225452 0.231487 0.246808 0.253993 0.259239 0.262881 0.264555 0.271076 0.276693 0.279684 0.282588 0.291280 0.299946 0.305659 0.320177 0.320549 0.325556 0.335030 0.335990 0.341232 0.346670 0.353170 0.359753 0.372937 0.376221 0.383060 0.388656 0.391753 0.398545 0.402804 0.421654 0.421899 0.429154 0.432401 0.441730 0.446130 0.454841 0.463271 0.470747 0.480203 0.485258 0.497731 0.505782 0.510853 0.527270 0.551023 0.552139 0.558761 0.592931 0.613915 0.620128 0.631470 0.643287 0.658887 0.667992 0.704090 0.716581 0.734494 0.756453 0.778930 0.815486 0.832239 0.842996 0.868750 0.883506 0.889292 0.895445 0.914565 0.915451 0.929913 0.937335 0.953648 0.958573 0.973929 0.999881 1.016225 1.027745 1.043162 1.053756 1.058855 1.060669 1.073538 1.077280 1.081003 1.094291 1.101920 1.107163 1.109791 1.119156 1.124628 1.133305 1.154899 1.168663 1.198242 1.205179 1.229495 1.246290 1.264857 1.292347 1.326895 1.335230 1.362817 1.385240 1.408600 1.505694 1.664495 1.739770 1.812743 22.315080 22.386586 22.479850 22.520692 22.566615 22.570473 22.582789 22.607214 22.619128 22.625433 22.647270 22.648568 22.666158 22.696286 22.729879 22.794486 41.513265 41.545453 41.570095 29.115614 29.115887 29.117150 15.957713 15.958911 15.957515 15.956801 15.956470 15.954419 15.955013 15.954755 15.958342 15.954999 15.956035 15.954413 15.958580 15.957711 15.956952 15.957540 2.471931 2.526230 2.806445 1.504105 1.553166 1.441304 1.471198 1.589883 1.586996 1.422205 1.586591 1.569396 1.449436 1.443991 1.512011 1.522734 1.468925 1.283780 1.549081 1.350093 1.267788 1.169071 1.439377 1.362270 1.361441 1.550538 1.300209 1.248199 1.259842 1.158939 1.163434 1.104995 1.270907 1.133141 1.336248 1.453618 1.156802 1.387802 1.297179 1.157520 1.411540 1.282442 1.225911 1.895065 1.421513 1.777180 1.252080 1.438442 1.541950 2.357894 1.938299 1.609015 1.681354 2.241548 1.364360 1.636076 2.093934 2.158466 1.263424 1.174308 1.154420 1.110191 1.186531 1.547636 1.153790 1.170920 1.157512 1.180704 0.940034 1.557389 1.566618 1.228725 1.117496 1.480470 1.148958 1.110016 1.231136 1.368142 1.194578 1.330432 1.157506 1.339647 1.267195 1.106033 1.123822 1.122929 1.308264 1.259977 1.461317 1.190894 1.099743 1.730186 1.300513 1.546043 1.267823 1.301542 1.489999 1.314571 1.481071 1.762875 1.479327 1.566664 1.350553 1.291133 1.426814 1.504774 1.502199 1.616179 1.672966 1.525666 1.594100 1.607595 1.491253 1.477036 1.551304 1.684156 2.200439 1.783450 2.060710 2.192158 1.952678 2.268134 2.088738 2.010592 1.897182 2.156551 2.317093 1.700538 2.282233 1.871589 2.145808 1.936297 1.930749 1.959444 3.164864 2.183805 1.796156 1.974054 2.232525 1.764090 1.919807 2.461607 2.295793 2.850925 2.563891 2.436120 2.368406 1.839992 2.687997 2.169728 2.376782 2.471723 2.664726 2.705948 2.851959 2.790592 2.903078 2.863688 3.095250 2.788044 2.872872 2.947739 3.016084 3.010161 2.992515 2.928400 2.972821 2.932653 2.908693 2.722325 2.719120 2.650271 2.941945 2.533606 2.697266 2.783806 2.674214 2.605358 2.695740 2.648295 2.616294 2.632226 2.667243 2.674969 2.858740 2.750347 2.959885 2.550082 2.744487 2.752464 2.926976 2.773895 2.855272 2.797015 2.814711 2.866809 3.035930 5.045873 5.288884 5.398867 57.408279 57.405878 57.412205 57.413088 57.405529 57.403970 57.408356 57.399662 57.402401 57.375938 57.380352 57.391108 57.388301 57.381013 57.398771 57.383896 105.850105 105.841592 105.841574 8.443526610353D+02 PT16682.099S Sat Jan 6 13:05:18 2018 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 O O O 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 H -0.268923 -0.290236 -0.215162 -0.205261 -0.377547 0.553695 -0.737010 -0.405621 -0.443891 -0.705537 0.356986 0.016388 -0.390692 -0.396120 -0.356547 -0.746372 0.283572 -0.486395 -0.685229 0.197890 0.200369 0.198871 0.215964 0.229588 0.210818 0.232253 0.239527 0.215334 0.207809 0.236044 0.268854 0.242493 0.219598 0.250942 0.254542 0.258924 0.229773 0.225327 0.242514 0.230143 0.224543 0.224867 0.242916 0.00000 -9.96066 -9.96007 -9.91231 -9.90465 -9.90278 -9.90238 -9.90228 -9.90097 -9.89987 -9.89897 -9.88869 -9.88651 -9.88026 -9.87519 -1.00218 -0.96701 -0.92560 -0.77652 -0.74026 -0.72305 -0.70326 -0.67523 -0.66814 -0.64728 -0.62552 -0.60328 -0.56447 -0.55846 -0.54452 -0.53226 -0.50276 -0.49916 -0.47900 -0.44933 -0.43732 -0.42612 -0.41482 -0.40933 -0.40394 -0.39218 -0.38887 -0.38383 -0.38124 -0.37406 -0.36857 -0.36274 -0.35756 -0.35183 -0.34398 -0.33986 -0.33041 -0.32540 -0.32187 -0.31839 -0.31161 -0.30149 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0.97393 0.99988 1.01623 1.02775 1.04316 1.05376 1.05885 1.06067 1.07354 1.07728 1.08100 1.09429 1.10192 1.10716 1.10979 1.11916 1.12463 1.13331 1.15490 1.16866 1.19824 1.20518 1.22949 1.24629 1.26486 1.29235 1.32690 1.33523 1.36282 1.38524 1.40860 1.50569 1.66450 1.73977 1.81274 22.31508 22.38659 22.47985 22.52069 22.56661 22.57047 22.58279 22.60721 22.61913 22.62543 22.64727 22.64857 22.66616 22.69629 22.72988 22.79449 41.51326 41.54545 41.57010 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 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 -18.79969 -18.78942 -18.75692 -10.02416 -9.96740 -9.96066 -9.96007 -9.91231 -9.90465 -9.90278 -9.90238 -9.90228 -9.90097 -9.89987 -9.89897 -9.88869 -9.88651 -9.88026 -9.87519 -1.00218 -0.96701 -0.92560 -0.77652 -0.74026 -0.72305 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13232 0.85935 0.94380 0.90955 1.03363 1.10209 1.29678 0.24607 0.28462 0.45525 1.13242 0.85926 0.95055 0.90745 1.11980 1.14268 1.14947 0.30781 0.34265 0.36576 1.13253 0.85916 0.97609 0.85730 1.14046 1.14438 1.09189 0.38873 0.41365 0.24818 1.17433 0.81406 0.72201 0.61333 0.85216 0.90416 0.86156 0.05527 0.17007 0.04619 1.17433 0.81425 0.72592 0.61992 0.90074 0.89462 0.84915 0.16436 0.15647 0.06698 1.17440 0.81398 0.75328 0.40897 0.89853 0.89764 0.78582 -0.13811 -0.29168 0.15539 1.17427 0.81430 0.72556 0.70123 0.89703 0.89769 0.90341 0.19605 0.19352 0.21438 1.17437 0.81396 0.74752 0.57076 0.91100 0.91986 0.78350 0.12095 0.12470 0.24353 1.17441 0.81404 0.75262 0.55155 0.90979 0.92060 0.77783 0.11458 0.18546 0.23621 1.17425 0.81436 0.72417 0.68886 0.91468 0.89226 0.89643 0.21524 0.18648 0.18691 1.17445 0.81403 0.77537 0.30741 0.76025 0.94942 0.82402 -0.02299 -0.10296 0.17164 1.17446 0.81398 0.74571 0.56822 0.85901 0.87440 0.80827 0.02321 0.04704 0.09461 1.17431 0.81410 0.74433 0.54363 0.91249 0.91397 0.81288 0.02693 0.16087 0.26123 1.17434 0.81409 0.74802 0.55359 0.92268 0.90436 0.80173 0.09708 0.12811 0.24240 1.17438 0.81410 0.74556 0.63298 0.87251 0.75921 0.96600 0.07946 0.06783 0.18821 1.17422 0.81432 0.72521 0.69636 0.92394 0.86981 0.92776 0.22957 0.13867 0.20908 1.17470 0.81398 0.81180 0.23772 0.75975 0.75979 0.90021 0.08526 0.10696 0.05640 1.17424 0.81422 0.72586 0.64312 0.90130 0.90910 0.87585 0.11911 0.16597 0.15982 1.17424 0.81442 0.72497 0.68163 0.86759 0.91083 0.93057 0.14148 0.20919 0.20677 0.51723 0.28353 0.51484 0.28958 0.51432 0.28935 0.51120 0.27821 0.51064 0.26200 0.51159 0.27957 0.51694 0.25714 0.51650 0.25015 0.51127 0.27702 0.51063 0.28528 0.50982 0.25697 0.50766 0.23642 0.51061 0.26737 0.51171 0.28787 0.51750 0.24010 0.51214 0.23879 0.50798 0.23588 0.50777 0.27500 0.50847 0.27283 0.50583 0.24737 0.50751 0.25371 0.50856 0.25614 0.51074 0.27453 0.50963 0.26727 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 O O O 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 H -0.263465 -0.277853 -0.252372 -0.213148 -0.366745 0.541771 -0.717443 -0.410144 -0.437091 -0.693648 0.349356 -0.008902 -0.364719 -0.386417 -0.300251 -0.708936 0.293420 -0.488589 -0.661678 0.199241 0.195588 0.196335 0.210593 0.227358 0.208840 0.225919 0.233349 0.211712 0.204090 0.233210 0.255925 0.222024 0.200420 0.242402 0.249064 0.256145 0.217229 0.218696 0.246808 0.238773 0.235302 0.214727 0.223100 0.00000 5.16133955e-01 -7.26972458e-01 6.38815922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3119 -1.8478 1.6237 2.7878 -116.4884 -105.1110 -119.7117 4.7502 -8.5814 3.0606 -2.7181 8.6594 -5.9413 4.7502 -8.5814 3.0606 36.4688 -27.0828 105.8330 -20.6026 -7.7755 97.7396 -10.9442 -13.1141 22.2832 -23.4109 -11060.7525 -1178.1237 -1023.7966 -168.6059 -538.9016 -241.4169 -233.2082 -232.4413 -214.0705 -1953.9123 -2091.7453 -360.5952 -24.5126 -69.2497 -68.1954 0 -848.6678419 4.392E-9 4.418E-6 -2.0208211,6.4380261,-4.417205,3.531652,-6.380024,2.2755001 C01 [X(C16H24O3)] 0.516134 -0.7269725 0.6388159 @ -0.000005645 -0.000003230 0.000001836 -0.000000041 -0.000009081 0.000004546 0.000003060 -0.000004998 0.000002968 0.000003317 0.000000739 0.000001008 -0.000002719 0.000003927 -0.000001764 -0.000000815 -0.000002227 -0.000000288 0.000000409 -0.000004210 -0.000000753 0.000001468 -0.000001218 -0.000000387 -0.000001769 -0.000003941 -0.000005619 0.000001476 0.000006990 -0.000003096 -0.000000856 -0.000001735 -0.000001381 0.000003684 0.000008629 0.000005589 -0.000000922 -0.000001576 0.000005922 0.000002483 -0.000004044 -0.000003202 0.000005891 -0.000001825 0.000001893 0.000001766 -0.000005869 0.000007145 -0.000007393 0.000004610 -0.000009733 -0.000004712 0.000008783 -0.000002839 0.000002745 0.000005462 -0.000008134 -0.000000229 -0.000004245 -0.000008390 0.000000044 0.000003523 0.000001876 -0.000000626 0.000003014 -0.000000613 0.000000482 -0.000003861 0.000001373 0.000000505 -0.000007031 -0.000000079 -0.000000999 -0.000002946 0.000004115 -0.000001383 0.000000330 0.000006032 0.000000271 -0.000003263 -0.000007219 0.000001290 0.000009729 -0.000003606 -0.000000327 0.000007073 -0.000006823 0.000000615 0.000006239 -0.000004477 -0.000000788 -0.000006460 0.000002157 -0.000000787 0.000001385 0.000006255 -0.000000779 -0.000005398 0.000006525 -0.000001085 -0.000000661 0.000006408 -0.000000276 -0.000003987 -0.000006173 -0.000001076 -0.000002765 0.000008928 -0.000001086 -0.000005937 0.000009974 -0.000001029 0.000000547 0.000011354 0.000001959 0.000002545 -0.000001006 0.000001449 0.000007150 -0.000002149 0.000000739 -0.000000484 -0.000008644 0.000001685 0.000006581 -0.000006195 0.000000006 0.000003735 -0.000003338 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228699 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30476.inp" -scrdir="/scratch/" chk=000228699-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 000228699 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 16 16 16 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 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000419 0.000066 0.078151 0.026380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.221809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.1840017822 238 552 238 72 72 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 43 43 43 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943459 0.000000 4.353002 2.335037 0.000000 5.791794 8.419558 10.033191 0.000000 6.560075 8.882703 10.696792 1.557788 0.000000 4.260884 6.919341 8.520872 1.531443 2.566590 0.000000 6.532693 9.282684 10.864140 1.552239 2.556740 2.548099 0.000000 3.765609 6.262265 8.070234 2.572346 3.181386 1.416667 3.159902 0.000000 3.690167 6.381058 7.705869 2.570036 3.653606 1.420238 3.633950 2.425346 0.000000 6.548931 8.575204 10.367947 2.597648 1.543166 3.125747 3.950512 3.808433 3.772783 0.000000 1.407283 4.184536 5.725338 4.388070 5.187686 2.856637 5.162168 2.443747 2.442329 5.288444 0.000000 2.410441 1.499878 2.783690 8.079083 8.721717 6.555056 8.722635 5.798618 6.096914 8.672365 3.730974 0.000000 2.501130 4.925665 6.748375 3.880033 4.497842 2.473167 4.472604 1.413110 2.818824 4.856623 1.417217 4.393829 0.000000 2.387633 5.080524 6.307234 3.873503 4.841956 2.470209 4.818478 2.814612 1.408593 4.823545 1.415042 4.787948 2.450541 0.000000 1.466718 2.409556 4.151772 6.669469 7.293607 5.165535 7.273355 4.307291 4.899559 7.362259 2.458414 1.524952 2.895173 3.729884 0.000000 3.786600 2.471619 3.385712 9.193459 9.785959 7.700873 9.695144 6.764488 7.411167 9.836771 4.984451 1.534894 5.359782 6.167044 2.551431 0.000000 3.901383 1.400742 1.252048 9.423193 9.936064 7.927843 10.346814 7.428737 7.201342 9.519976 5.195079 2.473724 6.127448 5.850157 3.649464 3.257603 0.000000 4.836005 2.395073 2.480914 9.877103 10.211077 8.454108 10.960721 8.039200 7.715459 9.577941 5.946091 3.796683 6.846715 6.462266 4.718188 4.546505 1.520648 0.000000 6.167553 3.764942 2.903904 11.233391 11.602971 9.821798 12.338602 9.490946 8.975692 10.907438 7.317844 5.017656 8.306128 7.708729 6.106830 5.614791 2.549113 1.538983 0.000000 6.193036 8.844872 10.292291 1.110252 2.162613 2.144064 2.164821 3.452623 2.601151 2.776411 4.835525 8.565217 4.617228 4.008621 7.241281 9.782314 9.729378 10.132578 11.408493 0.000000 6.459984 8.653463 10.607016 2.187603 1.109137 2.811511 2.827116 2.895981 4.090850 2.181579 5.129516 8.452661 4.185106 5.089783 6.981814 9.385713 9.805055 10.113469 11.564241 3.081578 0.000000 7.624520 9.989226 11.785367 2.177241 1.108977 3.504380 2.698569 4.167003 4.554146 2.181178 6.237721 9.803621 5.530845 5.826217 8.363699 10.851563 11.037916 11.305454 12.685918 2.515706 1.774512 0.000000 7.608610 10.342969 11.928168 2.201882 2.790149 3.509251 1.106250 4.193145 4.527925 4.198992 6.227290 9.817698 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3.732552 4.589180 4.338660 0.000000 7.353090 9.156482 11.045950 3.555668 2.198964 4.125935 4.749775 4.602653 4.835173 1.105594 6.146113 9.347075 5.613987 5.803516 8.048891 10.449024 10.120341 10.067699 11.399996 3.792508 2.521586 2.526571 4.867551 5.682736 4.975392 4.551212 4.956468 0.000000 6.952627 9.038701 10.664432 2.867310 2.197703 3.516815 4.248215 4.490880 3.850671 1.106765 5.712869 9.169170 5.505238 4.986125 7.925639 10.427556 9.869866 9.889596 11.135797 2.593457 3.108104 2.542857 4.374785 4.959209 4.840863 4.771239 3.625378 1.787068 0.000000 5.627254 7.513840 9.322780 2.866391 2.197500 2.807763 4.326547 3.327185 3.266593 1.104855 4.452315 7.685442 4.130199 4.076423 6.428492 8.871257 8.445922 8.479590 9.817525 3.137153 2.551798 3.107153 4.812989 5.039156 4.596691 3.642427 3.536729 1.788383 1.785628 0.000000 2.514970 2.117832 2.411554 8.264174 9.063627 6.737464 8.878931 6.153502 6.097888 9.032575 3.898426 1.104857 4.796383 4.727977 2.171941 2.185992 2.553536 4.009259 5.023362 8.641366 8.904855 10.126530 9.972384 8.586444 8.772314 6.930404 6.848588 9.795099 9.421624 8.071228 0.000000 2.126333 2.518178 4.663543 6.598406 6.990107 5.154503 7.285363 4.164822 5.079142 6.975419 2.738578 2.170072 2.816843 4.060802 1.108645 2.928513 3.901864 4.695879 6.183616 7.253972 6.573170 8.072348 8.347306 7.346231 6.956112 4.671931 6.082773 7.538481 7.640121 6.013443 3.070511 0.000000 2.121175 3.375482 4.887330 6.675274 7.391878 5.227347 7.043926 4.249380 5.131573 7.684834 2.782948 2.168603 2.896521 4.095450 1.110101 2.694594 4.563750 5.740044 7.080700 7.323229 7.012306 8.411431 8.145409 6.863991 6.691861 4.764909 6.129467 8.396664 8.291095 6.846850 2.642147 1.808214 0.000000 2.793354 4.731039 6.691792 4.742292 5.198210 3.453684 5.172134 2.170388 3.912960 5.601517 2.194272 4.105025 1.094337 3.450734 2.593333 4.800955 6.046825 6.823475 8.316725 5.579823 4.682548 6.203616 6.225304 5.297719 4.710600 2.472759 5.009945 6.229642 6.362876 4.872984 4.691349 2.320852 2.409558 0.000000 2.566797 4.968592 5.829979 4.758479 5.745059 3.467029 5.722855 3.908901 2.189486 5.572418 2.165299 4.780726 3.434067 1.094417 4.030003 6.250246 5.490680 6.078153 7.180323 4.700242 6.088183 6.694000 6.654922 5.458567 6.121525 5.005580 2.514054 6.551338 5.576530 4.807839 4.519538 4.503869 4.517108 4.347206 0.000000 4.572561 2.712049 2.910382 10.162843 10.764492 8.652389 10.710192 7.781710 8.256304 10.737284 5.867155 2.173682 6.369881 6.951111 3.497281 1.102330 3.025208 4.301108 5.117544 10.698909 10.400022 11.841572 11.811604 10.520142 10.402553 8.327828 9.115318 11.346441 11.285111 9.740614 2.517783 3.877958 3.739408 5.865981 6.896926 0.000000 4.057598 3.439035 4.133530 9.221651 9.919318 7.760881 9.552574 6.791707 7.536809 10.134105 5.150917 2.181765 5.427673 6.347522 2.848725 1.105346 4.203241 5.574080 6.599526 9.838160 9.500091 10.947437 10.653172 9.306019 9.162187 7.242800 8.465288 10.794736 10.733827 9.232799 2.532490 3.401950 2.550275 4.828890 6.485417 1.785515 0.000000 4.188819 2.742564 4.123961 9.239353 9.672706 7.791695 9.753949 6.732744 7.663299 9.707868 5.227410 2.190818 5.367002 6.509970 2.796559 1.104643 3.719234 4.756211 5.919933 9.912746 9.171212 10.734386 10.834533 9.704873 9.318206 7.108187 8.636451 10.221025 10.387872 8.743546 3.108555 2.749728 2.949071 4.653534 6.727304 1.793295 1.795071 0.000000 4.516603 2.684082 3.108952 9.140542 9.441836 7.772496 10.311314 7.495252 6.977335 8.716668 5.457495 4.068206 6.415477 5.797622 4.689749 5.093011 2.129898 1.107891 2.193241 9.326300 9.425047 10.519367 11.272331 10.348015 10.382394 8.313505 7.468882 9.209699 8.962043 7.626041 4.248411 4.630190 5.775207 6.542375 5.380913 5.039778 6.074914 5.298396 0.000000 5.169229 2.535264 3.228634 10.040695 10.236647 8.641913 11.120650 8.096623 8.062074 9.594670 6.205322 3.999024 6.909888 6.871527 4.819742 4.522706 2.141599 1.105771 2.202354 10.388381 10.038146 11.332750 12.114034 11.211329 11.025979 8.762651 8.710860 9.985475 10.004847 8.490019 4.476881 4.564573 5.824219 6.754555 6.643911 4.325091 5.613608 4.473307 1.763659 0.000000 6.179836 4.127105 2.783795 11.240502 11.727729 9.833218 12.331410 9.620941 8.863980 11.052123 7.339473 5.204867 8.458666 7.580191 6.307664 5.933117 2.795972 2.189902 1.103027 11.329047 11.775402 12.795768 13.316684 12.204454 12.456595 10.504237 9.242539 11.623921 11.190836 9.986098 4.976170 6.551550 7.251082 8.573807 6.919726 5.428335 6.821217 6.411851 2.566574 3.117132 0.000000 6.898515 4.569846 3.989027 11.636507 11.893430 10.285348 12.826936 10.006003 9.447847 11.073284 7.941330 5.927870 8.896099 8.259125 6.894927 6.551254 3.500098 2.183781 1.104297 11.779597 11.876985 12.958732 13.780504 12.849339 12.900474 10.799933 9.865312 11.488576 11.272029 9.989206 6.009433 6.850560 7.916685 8.938141 7.737020 6.098999 7.573562 6.746514 2.519923 2.552190 1.792674 0.000000 6.706075 4.062407 2.969343 12.005771 12.391762 10.557921 13.042227 10.121367 9.766166 11.765783 7.941346 5.192176 8.867077 8.458331 6.440196 5.493621 2.841300 2.193800 1.103801 12.239645 12.286693 13.487280 14.061394 12.975274 13.024675 10.886739 10.296385 12.252039 12.050773 10.668798 5.220769 6.532211 7.329292 8.764560 7.971115 4.817370 6.459975 5.782394 3.114184 2.560986 1.778215 1.790692 0.000000 C16H24O3 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,5,18,8,9,13,14,15,4,12,6,11,17,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CCC3CC3C3CC3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;s2s3;s17;s18;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s15;s15;s13;s14;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7707203 0.1198036 0.1115391 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= 13203 NPrTT= 66174 LenC2= 10795 LenP2D= 33396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.223092038865 -848.241395954902 -0.018303916037 -848.483856236545 -0.242460281643 -847.668172476188 0.815683760357 -848.593247536760 -0.925075060572 -848.663181437373 -0.069933900612 -848.667350507720 -0.004169070348 -848.667598380394 -0.000247872674 -848.667640133582 -0.000041753188 -848.667645292379 -0.000005158796 -848.667838269079 -0.000192976700 -848.667838242152 0.000000026927 -848.667838469166 -0.000000227014 -848.667838571975 -0.000000102809 -848.667838604700 -0.000000032725 -848.667838605657 -0.000000000957 -848.667838605740 -0.000000000083 -848.667838605751 -0.000000000011 -848.667838606 18 8.443525771702e+02 -4.731879738269e+03 1.661675320711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297928. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.20D+02 1.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D+02 2.16D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.31D-01 4.54D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.94D-05 6.39D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.36D-09 6.21D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.92D-13 4.82D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.91D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 583 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.123 -4.865 164.044 6.604 13.121 149.090 368.079 -15.521 259.559 29.496 44.765 288.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2992.700S Sat Jan 6 13:17:56 2018 -18.79968 -18.78941 -18.75692 -10.02416 -9.96740 -9.96065 -9.96007 -9.91231 -9.90465 -9.90278 -9.90238 -9.90228 -9.90098 -9.89987 -9.89897 -9.88870 -9.88651 -9.88027 -9.87519 -1.00218 -0.96700 -0.92560 -0.77652 -0.74026 -0.72305 -0.70326 -0.67523 -0.66814 -0.64728 -0.62552 -0.60328 -0.56447 -0.55846 -0.54452 -0.53226 -0.50276 -0.49916 -0.47900 -0.44933 -0.43732 -0.42612 -0.41482 -0.40933 -0.40394 -0.39218 -0.38887 -0.38383 -0.38124 -0.37406 -0.36857 -0.36274 -0.35756 -0.35183 -0.34398 -0.33986 -0.33041 -0.32540 -0.32186 -0.31840 -0.31161 -0.30149 -0.29990 -0.29291 -0.28858 -0.28215 -0.27719 -0.27188 -0.26369 -0.25316 -0.22450 -0.22363 -0.18650 -0.04109 -0.03628 -0.02094 0.04574 0.05982 0.07785 0.08948 0.09214 0.09613 0.09957 0.10225 0.11488 0.11616 0.11734 0.12220 0.13023 0.13997 0.14273 0.15287 0.15866 0.16121 0.16298 0.16472 0.16740 0.16957 0.17093 0.17269 0.17979 0.18130 0.18802 0.18971 0.19226 0.19425 0.19625 0.19881 0.20074 0.20522 0.21576 0.22082 0.22544 0.23148 0.24679 0.25399 0.25926 0.26289 0.26456 0.27107 0.27668 0.27969 0.28259 0.29129 0.29994 0.30568 0.32017 0.32055 0.32555 0.33502 0.33600 0.34122 0.34664 0.35318 0.35976 0.37292 0.37622 0.38306 0.38866 0.39174 0.39850 0.40282 0.42161 0.42187 0.42916 0.43241 0.44174 0.44612 0.45484 0.46325 0.47074 0.48021 0.48524 0.49772 0.50578 0.51084 0.52727 0.55102 0.55213 0.55872 0.59294 0.61393 0.62016 0.63147 0.64330 0.65891 0.66799 0.70411 0.71661 0.73447 0.75647 0.77896 0.81549 0.83225 0.84300 0.86875 0.88351 0.88930 0.89545 0.91455 0.91546 0.92992 0.93734 0.95365 0.95857 0.97392 0.99988 1.01622 1.02774 1.04315 1.05376 1.05886 1.06067 1.07354 1.07727 1.08101 1.09429 1.10192 1.10717 1.10979 1.11916 1.12463 1.13330 1.15490 1.16865 1.19824 1.20518 1.22950 1.24630 1.26484 1.29235 1.32689 1.33524 1.36281 1.38525 1.40861 1.50568 1.66451 1.73977 1.81278 22.31508 22.38659 22.47985 22.52069 22.56661 22.57047 22.58279 22.60721 22.61912 22.62543 22.64727 22.64857 22.66615 22.69628 22.72988 22.79448 41.51327 41.54545 41.57010 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 O O O 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 H -0.263501 -0.277873 -0.252377 -0.213227 -0.366794 0.541892 -0.717426 -0.410214 -0.437046 -0.693578 0.349362 -0.009026 -0.364771 -0.386374 -0.300174 -0.708964 0.293494 -0.488650 -0.661590 0.199241 0.195595 0.196357 0.210585 0.227340 0.208826 0.225904 0.233379 0.211691 0.204079 0.233200 0.255966 0.222024 0.200396 0.242400 0.249072 0.256168 0.217250 0.218713 0.246811 0.238777 0.235276 0.214715 0.223074 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 O O O C C C C C C C C C C C C C C C C -0.263501 -0.277873 -0.252377 -0.013985 0.025157 0.541892 -0.070674 -0.184311 -0.203667 -0.044608 0.349362 0.246940 -0.122371 -0.137302 0.122246 -0.016832 0.293494 -0.003062 0.011474 0.00000 -5.07307653e-01 -2.37982016e-01 -9.42901570e-01 2.46123180e+02 -4.86518573e+00 1.64044239e+02 6.60411746e+00 1.31211872e+01 1.49090004e+02 -5.3134 -4.6258 0.0004 0.0009 0.0011 6.0780 15.8141 23.4650 28.0270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7175 23.0731 27.6143 33.7535 46.8877 56.2996 80.7639 83.5475 114.5092 138.9228 143.1219 174.8941 188.2749 191.5965 211.4942 212.8905 225.8181 238.0887 253.9136 264.5922 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