Gaussian 09 GINC-KIMIK2023 CBGUSER 000219891 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.1544999999998 0 1 AuxInfo=1/0/N:24,25,22,23,19,14,15,20,21,17,18,16,12,13,11,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:47OOOOOO1O1O1O1O1CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s13;s1s6;s2s7;s3s8;s16;s4s9;s5s10;s17;s18;s20;s21;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000219891.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219891 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 16 12 17 13 18 14 20 15 21 16 17 18 20 21 12 13 26 14 27 15 28 29 30 31 32 19 22 23 33 34 35 24 25 36 37 38 39 40 41 42 43 44 45 46 47 1.4558 1.3898 1.4636 1.3822 1.4613 1.3874 1.4528 1.3861 1.4538 1.3844 1.2109 1.2106 1.2085 1.209 1.2096 1.5429 1.5438 1.1222 1.5291 1.1213 1.5332 1.1209 1.1064 1.1107 1.105 1.1089 1.4796 1.4825 1.4818 1.1102 1.1023 1.1021 1.4834 1.4839 1.1094 1.1003 1.1023 1.112 1.1001 1.1017 1.1103 1.0995 1.1008 1.1022 1.1011 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 13 14 15 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 29 5 5 5 13 13 31 1 1 6 2 2 7 3 3 8 16 16 16 33 33 34 4 4 9 5 5 10 17 17 17 36 36 37 18 18 18 39 39 40 20 20 20 42 42 43 21 21 21 45 45 46 1 2 3 4 5 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 17 18 20 21 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 29 30 29 30 30 13 31 32 31 32 32 6 19 19 7 22 22 8 23 23 33 34 35 34 35 35 9 24 24 10 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.2208 118.5438 118.6509 117.7223 117.7984 105.3215 108.1554 109.6468 112.7318 110.7807 110.0407 103.2199 107.3191 109.5065 115.3437 110.9356 110.1291 107.761 103.2694 109.6031 114.9689 109.3864 111.5436 108.9064 104.4619 110.2537 111.2004 111.492 110.2924 106.1796 105.3624 111.1775 111.4306 112.5178 109.8915 120.9966 108.7905 130.2006 121.2257 108.7761 129.9717 121.2353 108.4571 130.2748 109.4281 111.2591 112.9897 107.628 107.2938 108.0278 121.249 108.641 130.1065 121.3624 108.7447 129.8929 109.6715 111.535 112.6818 107.5428 106.6276 108.5389 109.4371 111.621 112.9177 107.4421 106.5239 108.633 109.0195 111.499 112.7644 107.6516 106.8865 108.7929 112.6982 111.1975 109.9559 108.3319 107.1351 107.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 17 17 17 12 12 18 18 18 13 13 20 20 20 14 14 21 21 21 15 15 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 2 2 2 11 11 11 27 27 27 3 3 3 11 11 11 28 28 28 1 1 1 6 6 6 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 11 11 11 16 16 12 12 12 17 17 13 13 13 18 18 14 14 14 20 20 15 15 15 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 13 26 6 19 11 14 27 7 22 11 15 28 8 23 12 29 30 9 24 13 31 32 10 25 2 14 27 2 14 27 2 14 27 3 15 28 3 15 28 3 15 28 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 -125.8027 113.4341 -6.5662 5.594 -173.2561 133.6069 -104.1281 15.4029 3.868 -174.4359 123.383 -114.5474 4.4313 4.2738 -173.8482 -125.7578 115.3543 -3.1309 -6.0498 173.327 130.105 -111.5844 7.4178 3.4257 -176.5411 179.0443 62.3246 -63.7543 -63.241 -179.9606 53.9605 60.5654 -56.1542 177.7669 76.5593 -37.9613 -164.3507 -39.4734 -153.9939 79.6167 -163.6879 81.7915 -44.5978 -69.6256 44.9561 168.4957 44.7522 159.334 -77.1264 171.2426 -74.1757 49.3639 168.246 54.0273 -69.9181 -74.6544 171.127 47.1815 50.62 -63.5987 172.4559 106.0397 -135.1577 -13.4362 -72.6698 46.1328 167.8543 92.9942 -147.9806 -25.6107 -85.1132 33.9119 156.2819 93.7621 -147.4363 -24.7043 -84.1331 34.6685 157.4005 -94.8154 146.4666 23.7301 84.488 -34.23 -156.9665 -14.6429 -136.5055 104.8053 165.394 43.5314 -75.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16499 LenP2D= 50982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.63D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00359 0.00478 0.00503 0.00732 0.00786 0.00984 0.00987 0.01002 0.01011 0.01122 0.01204 0.01235 0.01336 0.01569 0.01650 0.01845 0.02315 0.02604 0.02810 0.02856 0.03509 0.04006 0.04164 0.04420 0.04559 0.04883 0.05095 0.05519 0.05775 0.05858 0.06054 0.06183 0.07006 0.07362 0.07382 0.07391 0.07423 0.07499 0.07822 0.07839 0.07845 0.07877 0.07889 0.07981 0.08274 0.09489 0.11057 0.11348 0.13743 0.14026 0.14660 0.15944 0.15984 0.15999 0.16000 0.16001 0.16002 0.16005 0.16009 0.16017 0.16042 0.16054 0.16141 0.16581 0.16676 0.17016 0.17177 0.18312 0.20496 0.21308 0.23500 0.24426 0.24933 0.24958 0.24979 0.24995 0.25003 0.25020 0.25069 0.25361 0.25848 0.25916 0.26291 0.27331 0.28551 0.28846 0.29725 0.31144 0.31336 0.31472 0.31616 0.32382 0.32462 0.32566 0.32626 0.32671 0.32769 0.32997 0.33083 0.33131 0.33340 0.33428 0.33439 0.33446 0.33496 0.33531 0.33592 0.33628 0.33656 0.33715 0.33742 0.34143 0.34204 0.34322 0.34469 0.35017 0.36047 0.36524 0.37440 0.38649 0.38915 0.43551 0.47150 0.47391 0.47760 0.48396 0.49369 0.68351 0.79487 0.87524 0.98777 0.99917 1.00209 1.00641 RFO step: Lambda=-1.34720757D-07. 1 2 3 0.00148908 0.00000195 0.00000000 0.00000175 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.81274 2.66976 2.82264 2.66253 2.82235 2.66756 2.80296 2.66280 2.80388 2.66345 2.36633 2.36656 2.36481 2.36485 2.36410 2.91778 2.90724 2.08810 2.88335 2.08934 2.90150 2.08808 2.08431 2.08706 2.08410 2.08354 2.84196 2.84818 2.84778 2.08860 2.08283 2.07685 2.84842 2.84830 2.09057 2.07926 2.07980 2.09053 2.07929 2.07975 2.08944 2.07960 2.07954 2.07930 2.07965 2.08944 2.04815 2.04259 2.04413 2.03956 2.04457 1.85720 1.92372 1.89575 1.95695 1.93084 1.89842 1.83630 1.92453 1.89020 2.00174 1.92600 1.88257 1.90438 1.84126 1.89122 2.00266 1.89202 1.92916 1.93028 1.87199 1.90453 1.91513 1.92635 1.91474 1.88399 1.87137 1.92035 1.91383 1.94927 1.92301 2.14045 1.93730 2.20527 2.14409 1.92736 2.21117 2.14379 1.92664 2.21210 1.88987 1.90653 1.94433 1.89041 1.90779 1.92382 2.14699 1.92625 2.20941 2.14554 1.92694 2.21021 1.88471 1.91964 1.94045 1.89326 1.89005 1.93420 1.88254 1.91944 1.94199 1.89352 1.89019 1.93452 1.87782 1.91931 1.94306 1.89393 1.89361 1.93439 1.94388 1.91851 1.87788 1.93407 1.89418 1.89360 -2.12158 2.03587 -0.04239 0.00932 -3.11373 2.29496 -1.82077 0.23539 0.05101 -3.05627 2.22883 -1.89427 0.17206 0.03946 -3.06566 -2.25250 1.94278 -0.13029 -0.03429 3.07400 2.29034 -1.93217 0.15923 0.03987 -3.06989 3.13709 1.01930 -1.11084 -1.04162 3.12377 0.99363 1.08098 -1.03681 3.11623 1.23468 -0.82660 -2.99224 -0.83079 -2.89208 1.22547 -2.97187 1.25003 -0.91561 -1.16990 0.89184 3.00400 0.89885 2.96059 -1.21044 3.05242 -1.16903 0.94313 3.11792 1.08469 -1.05207 -1.06866 -3.10189 1.04453 1.07715 -0.95608 -3.09284 1.89960 -2.32830 -0.19883 -1.22260 0.83268 2.96215 1.52153 -2.69859 -0.54954 -1.58411 0.47896 2.62800 1.52120 -2.69998 -0.54960 -1.58214 0.47986 2.63024 -1.54624 2.67729 0.52643 1.56058 -0.49908 -2.64994 -0.50472 -2.65518 1.56915 2.67016 0.51970 -1.53915 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00009 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00005 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00006 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00007 0.00007 -0.00002 -0.00004 0.00001 -0.00011 0.00009 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00004 0.00003 -0.00003 -0.00006 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00005 -0.00007 -0.00001 -0.00005 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00001 0.00007 -0.00003 -0.00003 -0.00006 0.00032 0.00029 0.00030 0.00010 -0.00013 -0.00020 -0.00021 -0.00017 -0.00001 0.00010 0.00026 0.00021 0.00020 -0.00027 -0.00019 -0.00039 -0.00041 -0.00033 -0.00005 0.00027 -0.00016 -0.00012 -0.00005 0.00015 0.00002 0.00010 0.00012 0.00009 0.00009 0.00011 0.00008 0.00013 0.00015 0.00012 -0.00001 0.00008 0.00003 -0.00001 0.00007 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00007 0.00006 0.00004 -0.00001 0.00034 0.00035 0.00036 0.00010 0.00011 0.00011 0.00030 0.00026 0.00026 0.00041 0.00038 0.00037 0.00027 0.00026 0.00026 0.00035 0.00034 0.00035 -0.00043 -0.00043 -0.00044 -0.00010 -0.00010 -0.00011 0.00061 0.00062 0.00064 0.00048 0.00048 0.00050 0.00002 0.00002 0.00006 -0.00013 -0.00014 0.00003 0.00002 -0.00008 0.00006 -0.00005 -0.00006 0.00002 -0.00003 0.00002 -0.00004 -0.00006 0.00011 -0.00001 -0.00011 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00004 0.00006 0.00001 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-0.00042 -0.00035 -0.00026 -0.00036 -0.00046 -0.00037 -0.00047 -0.00046 -0.00038 -0.00048 0.00049 0.00058 0.00054 0.00062 0.00071 0.00066 0.00057 0.00066 0.00061 -0.00003 0.00000 -0.00008 -0.00005 -0.00002 -0.00010 0.00001 0.00003 -0.00005 -0.00028 -0.00023 -0.00029 -0.00041 -0.00036 -0.00042 -0.00041 -0.00037 -0.00043 0.00372 0.00374 0.00358 0.00283 0.00286 0.00270 0.00104 0.00097 0.00095 0.00039 0.00031 0.00030 -0.00087 -0.00081 -0.00083 -0.00064 -0.00058 -0.00060 0.00123 0.00113 0.00117 0.00019 0.00010 0.00013 -0.00140 -0.00141 -0.00152 -0.00250 -0.00250 -0.00261 0.00004 -0.00001 0.00007 -0.00015 -0.00011 0.00003 0.00006 -0.00011 0.00005 -0.00010 -0.00007 0.00001 -0.00003 0.00003 -0.00005 -0.00008 0.00015 -0.00002 -0.00014 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00007 -0.00005 0.00007 0.00002 -0.00002 0.00003 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00022 -0.00003 -0.00006 0.00003 0.00009 -0.00006 -0.00008 0.00008 0.00002 0.00005 -0.00001 0.00002 -0.00010 -0.00002 0.00000 -0.00003 0.00012 -0.00007 -0.00005 0.00008 -0.00010 0.00004 0.00011 -0.00003 0.00000 0.00004 0.00010 0.00009 -0.00021 -0.00001 -0.00001 0.00002 -0.00001 -0.00016 0.00018 0.00016 -0.00008 -0.00006 0.00007 0.00002 -0.00007 -0.00001 -0.00010 0.00010 0.00025 0.00003 0.00004 -0.00010 -0.00006 -0.00015 0.00006 -0.00004 -0.00004 0.00020 -0.00014 -0.00002 0.00011 0.00006 0.00016 -0.00017 -0.00003 -0.00013 0.00012 0.00009 0.00007 -0.00006 -0.00013 -0.00009 0.00013 0.00007 0.00005 -0.00002 -0.00014 -0.00008 0.00003 0.00005 0.00022 -0.00004 -0.00020 -0.00006 0.00009 0.00015 0.00016 -0.00052 -0.00160 -0.00036 -0.00040 -0.00033 0.00022 -0.00030 0.00067 0.00048 0.00062 -0.00051 -0.00022 -0.00024 -0.00035 -0.00012 0.00101 0.00033 0.00100 0.00097 0.00119 0.00078 -0.00039 -0.00025 -0.00014 -0.00027 -0.00037 -0.00026 -0.00040 -0.00033 -0.00022 -0.00036 0.00049 0.00066 0.00056 0.00060 0.00078 0.00068 0.00053 0.00071 0.00061 -0.00002 0.00002 -0.00011 -0.00006 -0.00002 -0.00015 -0.00001 0.00004 -0.00010 -0.00023 -0.00020 -0.00031 -0.00041 -0.00039 -0.00050 -0.00035 -0.00033 -0.00044 0.00406 0.00409 0.00394 0.00293 0.00297 0.00282 0.00134 0.00123 0.00121 0.00080 0.00069 0.00067 -0.00060 -0.00055 -0.00056 -0.00029 -0.00024 -0.00025 0.00079 0.00070 0.00073 0.00009 0.00000 0.00002 -0.00079 -0.00080 -0.00088 -0.00202 -0.00202 -0.00211 2.81278 2.66975 2.82272 2.66238 2.82224 2.66759 2.80302 2.66269 2.80394 2.66336 2.36626 2.36658 2.36479 2.36488 2.36405 2.91769 2.90739 2.08808 2.88322 2.08936 2.90152 2.08806 2.08431 2.08710 2.08407 2.08353 2.84199 2.84817 2.84772 2.08855 2.08290 2.07687 2.84840 2.84834 2.09058 2.07930 2.07981 2.09055 2.07930 2.07977 2.08945 2.07961 2.07956 2.07934 2.07966 2.08947 2.04837 2.04257 2.04407 2.03959 2.04466 1.85714 1.92364 1.89582 1.95697 1.93089 1.89841 1.83632 1.92442 1.89018 2.00175 1.92597 1.88269 1.90431 1.84121 1.89130 2.00256 1.89206 1.92927 1.93025 1.87199 1.90457 1.91523 1.92644 1.91454 1.88399 1.87135 1.92037 1.91382 1.94911 1.92318 2.14061 1.93722 2.20521 2.14416 1.92738 2.21109 2.14379 1.92654 2.21220 1.89012 1.90656 1.94437 1.89031 1.90773 1.92366 2.14705 1.92620 2.20937 2.14574 1.92680 2.21019 1.88482 1.91970 1.94060 1.89309 1.89002 1.93406 1.88267 1.91953 1.94206 1.89347 1.89006 1.93443 1.87795 1.91938 1.94311 1.89391 1.89346 1.93430 1.94390 1.91856 1.87810 1.93403 1.89398 1.89354 -2.12149 2.03602 -0.04223 0.00879 -3.11533 2.29460 -1.82117 0.23507 0.05122 -3.05657 2.22950 -1.89379 0.17268 0.03895 -3.06587 -2.25274 1.94243 -0.13042 -0.03328 3.07433 2.29133 -1.93120 0.16042 0.04065 -3.07028 3.13684 1.01916 -1.11112 -1.04200 3.12351 0.99323 1.08065 -1.03703 3.11587 1.23517 -0.82594 -2.99168 -0.83019 -2.89130 1.22615 -2.97134 1.25073 -0.91500 -1.16993 0.89186 3.00388 0.89879 2.96058 -1.21059 3.05241 -1.16899 0.94303 3.11769 1.08449 -1.05239 -1.06907 -3.10228 1.04403 1.07680 -0.95641 -3.09328 1.90366 -2.32421 -0.19489 -1.21967 0.83565 2.96497 1.52287 -2.69736 -0.54833 -1.58331 0.47965 2.62868 1.52060 -2.70053 -0.55016 -1.58243 0.47962 2.62999 -1.54544 2.67799 0.52716 1.56067 -0.49908 -2.64992 -0.50552 -2.65598 1.56827 2.66814 0.51768 -1.54126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009595 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.569086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 16 12 17 13 18 14 20 15 21 16 17 18 20 21 12 13 26 14 27 15 28 29 30 31 32 19 22 23 33 34 35 24 25 36 37 38 39 40 41 42 43 44 45 46 47 1.4884 1.4128 1.4937 1.409 1.4935 1.4116 1.4833 1.4091 1.4838 1.4094 1.2522 1.2523 1.2514 1.2514 1.251 1.544 1.5384 1.105 1.5258 1.1056 1.5354 1.105 1.103 1.1044 1.1029 1.1026 1.5039 1.5072 1.507 1.1052 1.1022 1.099 1.5073 1.5073 1.1063 1.1003 1.1006 1.1063 1.1003 1.1006 1.1057 1.1005 1.1004 1.1003 1.1005 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 13 14 15 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 29 5 5 5 13 13 31 1 1 6 2 2 7 3 3 8 16 16 16 33 33 34 4 4 9 5 5 10 17 17 17 36 36 37 18 18 18 39 39 40 20 20 20 42 42 43 21 21 21 45 45 46 1 2 3 4 5 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 17 18 20 21 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 29 30 29 30 30 13 31 32 31 32 32 6 19 19 7 22 22 8 23 23 33 34 35 34 35 35 9 24 24 10 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.3504 117.032 117.1203 116.8582 117.1452 106.4099 110.2212 108.6182 112.1249 110.629 108.7716 105.2122 110.2672 108.3006 114.6913 110.3516 107.8632 109.1129 105.4962 108.3587 114.744 108.4049 110.5327 110.597 107.2573 109.1215 109.7289 110.3714 109.7068 107.9449 107.2214 110.028 109.6546 111.6848 110.1801 122.6385 110.999 126.3529 122.847 110.4293 126.6905 122.8304 110.3881 126.744 108.2817 109.2361 111.402 108.3127 109.3081 110.2266 123.0133 110.3659 126.5897 122.9305 110.4053 126.6357 107.9858 109.9872 111.1794 108.476 108.2917 110.8213 107.8618 109.976 111.2678 108.491 108.2997 110.8398 107.5913 109.9681 111.3293 108.5142 108.4956 110.8322 111.3759 109.9227 107.5946 110.8142 108.5285 108.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 11 11 17 17 17 12 12 18 18 18 13 13 20 20 20 14 14 21 21 21 15 15 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 2 2 2 11 11 11 27 27 27 3 3 3 11 11 11 28 28 28 1 1 1 6 6 6 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 11 11 11 16 16 12 12 12 17 17 13 13 13 18 18 14 14 14 20 20 15 15 15 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 12 13 26 6 19 11 14 27 7 22 11 15 28 8 23 12 29 30 9 24 13 31 32 10 25 2 14 27 2 14 27 2 14 27 3 15 28 3 15 28 3 15 28 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 -121.5578 116.6467 -2.429 0.5338 -178.4036 131.4916 -104.3226 13.487 2.9224 -175.1114 127.7025 -108.5336 9.8584 2.2608 -175.6493 -129.0586 111.3132 -7.4652 -1.9649 176.1271 131.2266 -110.705 9.1232 2.2846 -175.8916 179.742 58.4017 -63.6467 -59.6807 178.9789 56.9306 61.9355 -59.4048 178.5468 70.7422 -47.3608 -171.4427 -47.601 -165.704 70.2141 -170.2756 71.6214 -52.4606 -67.0306 51.0986 172.1162 51.5003 169.6295 -69.3529 174.8906 -66.9802 54.0374 178.6436 62.1482 -60.2794 -61.2297 -177.7252 59.8472 61.7163 -54.7792 -177.2068 108.8392 -133.402 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 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6.298244 1.099024 4.675540 4.778727 8.292747 6.756803 5.711651 5.791287 4.393564 4.565981 5.767220 5.495704 3.746459 5.616425 3.857019 1.797962 1.805619 0.000000 6.124939 2.862163 4.306921 5.744813 6.040568 7.234347 2.981342 2.738173 7.894372 8.132239 4.738013 4.189191 4.269232 5.294223 5.545771 7.205701 2.127250 3.556754 8.510301 7.128248 7.399049 1.106280 4.441597 7.736173 8.020785 4.966975 4.332128 3.419479 5.207980 6.223634 5.558088 6.399395 9.038451 9.196579 8.477384 0.000000 6.878652 3.304612 5.357662 5.883472 7.475027 8.069178 2.675743 4.175889 7.998337 9.429841 5.600480 4.589196 5.499567 5.316358 6.932366 7.982150 2.148483 4.671643 9.220723 7.286927 8.762409 1.100299 5.167564 7.990164 9.376592 5.879688 4.618474 4.837088 4.861621 6.258618 7.082427 7.658598 9.908941 9.788352 9.094106 1.790535 0.000000 6.150416 2.495851 5.178569 4.778661 6.400480 6.877185 3.300859 4.218568 7.068297 8.450710 4.744287 3.978273 4.818954 4.632366 6.186985 7.034641 2.163682 4.830929 8.410094 6.162935 7.634854 1.100585 5.766709 6.616616 8.028904 4.707908 4.434822 4.033579 4.388529 5.696980 6.468520 7.006271 9.060812 8.909534 8.491083 1.788690 1.811860 0.000000 5.324194 4.268535 2.861455 6.640796 6.532859 7.468335 2.674833 2.978573 7.864737 7.704173 4.792398 4.214303 4.192119 5.399472 5.234707 6.735662 3.513936 2.125440 7.430337 7.740175 7.619331 4.416660 1.106263 8.926641 8.846541 5.764069 3.320252 4.353810 5.436395 5.660309 5.215581 5.431472 7.936938 8.283850 6.871321 4.265571 4.610145 5.416003 0.000000 6.231012 5.341661 3.306547 7.911876 6.597765 8.258709 4.129807 2.675839 9.218150 7.833760 5.643432 5.452989 4.590966 6.820080 5.266688 7.586867 4.651552 2.148166 8.290977 9.017793 7.734893 5.173899 1.100312 10.081569 8.989674 6.536201 4.722354 4.611865 6.984860 7.121799 4.873183 5.554550 8.593402 9.256414 7.798495 4.640669 5.405536 6.170414 1.790701 0.000000 5.019889 5.156394 2.497689 7.203704 5.983667 7.219184 4.164423 3.301411 8.114481 6.769332 4.828494 4.763275 3.978895 6.023712 4.530220 6.359037 4.803631 2.164580 6.833646 8.116750 6.903737 5.764739 1.100558 9.290221 8.281930 5.856862 3.901899 4.431193 6.344377 6.070473 4.379764 4.484775 7.133941 7.805430 6.222720 5.442475 6.159354 6.665293 1.788745 1.812051 0.000000 4.459467 5.317882 6.852731 2.867953 5.333901 2.656530 7.403242 8.033744 2.965412 5.769445 4.387396 4.830931 5.672725 4.187362 6.068963 3.647668 6.685488 7.908756 4.626421 2.121775 5.219468 7.376675 9.045238 1.105683 4.884018 3.533562 5.819516 5.881734 4.938828 4.365386 7.085170 6.221670 5.194188 4.334896 5.441813 7.791794 8.286181 6.832539 8.985672 9.985345 9.174865 0.000000 5.532179 6.199951 8.041238 3.300276 7.021110 4.071410 8.037093 9.293360 2.677025 7.306282 5.604056 5.655627 7.040656 4.573314 7.598935 4.773173 7.442774 9.084426 5.445419 2.148483 6.897667 8.188577 10.073246 1.100474 6.620359 4.931553 6.551062 7.287771 5.060248 4.602093 8.647369 7.658964 6.175713 4.868455 6.121271 8.792288 8.957404 7.622524 9.847924 11.060220 10.189488 1.790622 0.000000 5.312988 4.976400 7.291091 2.490883 6.371379 4.086596 6.981517 8.150369 3.304184 7.232503 4.899423 4.832000 6.216661 3.962044 6.965513 4.888039 6.195781 8.139490 5.966741 2.165558 6.574595 6.712569 9.233569 1.100447 6.291143 4.104317 5.853585 6.214544 4.344664 4.423335 7.921373 7.273677 6.693050 5.700928 6.593726 7.313734 7.490586 6.025672 8.999181 10.136085 9.528614 1.790392 1.812010 0.000000 5.312519 6.483432 6.159506 6.405995 2.486773 4.064091 8.495092 6.741541 7.224732 3.307351 4.951419 6.356255 4.771848 7.032612 3.960392 4.847979 7.660841 6.964115 5.848845 6.572590 2.165986 7.977917 8.361556 6.257996 1.100320 4.233212 7.109725 4.749636 7.988745 7.348363 4.346570 4.442294 5.509212 6.371065 6.667786 7.637851 9.076487 7.668498 8.918017 8.949832 8.458752 5.263983 7.044200 6.456834 0.000000 5.537446 7.602813 6.884556 7.085195 3.296406 4.085865 9.519119 7.910833 7.332647 2.680614 5.660487 7.148931 5.633174 7.671964 4.574200 4.748689 8.833061 7.894399 5.317726 6.939057 2.147876 9.368777 9.154850 6.654175 1.100503 5.069800 7.813880 5.922846 8.720734 7.737240 5.052360 4.630369 4.705884 5.748836 6.216675 9.087381 10.464132 9.128182 9.741069 9.818416 9.042822 5.587088 7.249242 7.110314 1.811733 0.000000 4.479479 6.253268 6.189499 5.411221 2.879876 2.660207 8.327608 7.259617 5.783513 2.957943 4.459571 5.820703 4.809878 6.160526 4.197451 3.627913 7.577377 7.247219 4.529277 5.255307 2.121767 8.140366 8.556438 4.901207 1.105686 3.670497 6.628739 5.054502 7.178239 6.306077 4.948340 4.380314 4.275540 4.845965 5.489085 8.025717 9.227964 7.801962 8.967756 9.318922 8.552713 3.843873 5.560457 5.323193 1.790661 1.790432 0.000000 0.2547360 0.1851040 0.1319055 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= 288 288 288 289 290 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16400 LenP2D= 50403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.87D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 287 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1334.84265771089 -1334.68190432444 0.160753386459 -1335.20288514277 -0.520980818335 -1335.28037263769 -0.077487494924 -1335.44879309126 -0.168420453567 -1335.45583782723 -0.007044735967 -1335.45604584285 -0.000208015620 -1335.45635320515 -0.000307362299 -1335.45636046446 -0.000007259309 -1335.45653304119 -0.000172576730 -1335.45653486537 -0.000001824183 -1335.45653415009 0.000000715273 -1335.45653651729 -0.000002367197 -1335.45653655888 -0.000000041584 -1335.45653656112 -0.000000002241 -1335.45653656168 -0.000000000565 -1335.45653656164 0.000000000043 -1335.45653656174 -0.000000000106 -1335.45653656 18 1.331043223653e+03 -8.255364741446e+03 3.026829856742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -3.11225644e-01 2.00354841e-01 -5.57832730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 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 -0.001286643 0.010729526 0.014760050 -0.003488907 -0.010657551 -0.016687594 0.003956936 -0.007654810 0.017878267 -0.004315723 0.008424840 -0.017206426 0.003404025 0.006144688 -0.015357592 0.010141073 -0.034530000 -0.051906005 0.005065850 0.036818009 0.055181704 -0.007496772 0.024895834 -0.062710558 0.008089097 -0.026519999 0.060845704 -0.009665693 -0.031468369 0.056859163 0.003776625 -0.003475376 -0.008308881 -0.000101206 0.003894562 0.006149668 -0.001354071 0.003908301 -0.008099738 0.000796470 0.003711375 0.010810512 -0.001687687 0.003825033 0.001347521 -0.008927930 0.021744336 0.041344848 -0.001350257 -0.024190232 -0.042133415 0.003958839 -0.014799116 0.047437259 -0.005720772 -0.015964705 0.018202351 -0.002954094 0.014598643 -0.046378423 0.003835196 0.020393064 -0.044837374 0.001109024 0.014117370 -0.019122289 0.001625588 0.019144706 0.016060140 -0.000057488 -0.017443353 -0.015168277 -0.001052203 -0.014346139 -0.017171062 -0.002054223 0.006968185 0.008407388 0.003106485 -0.007281779 -0.007292512 -0.001730773 -0.004288306 0.009058415 -0.005138905 0.003666520 0.005420971 -0.000039037 0.001948227 -0.003632016 0.004153645 0.003848223 0.002674681 0.000271180 0.003580494 -0.003830550 0.003137309 0.000668040 -0.002571699 0.000326500 -0.001173155 -0.002452085 0.001196764 0.002086807 -0.003876446 0.001036020 -0.000616378 0.003050025 -0.000109607 0.001767380 0.002207058 -0.000131894 -0.001987848 0.003511217 -0.003024575 -0.001713048 -0.003049540 -0.000394530 0.001309575 -0.002554573 -0.000624757 -0.002951049 -0.002808906 0.002540183 0.001669233 0.002899453 0.000810785 -0.001599121 0.002353972 0.000311352 0.002953200 0.002283474 0.000228018 0.001899416 0.003659329 -0.000334693 -0.001775870 0.002298085 0.000165477 -0.000279379 0.002454708 0.062710558 0.016729665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.48732582388 -1335.48733882503 -0.000013001147 -1335.48733830921 0.000000515816 -1335.48733895215 -0.000000642940 -1335.48733897061 -0.000000018455 -1335.48733897637 -0.000000005758 -1335.48733897699 -0.000000000620 -1335.48733897706 -0.000000000070 -1335.48733898 8 1.329592625952e+03 -8.167533782682e+03 2.983839413806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.25222 0.50464 0.24526 0.49727 0.21772 0.50451 0.25175 0.50473 0.24659 0.49854 0.22323 0.50481 0.25416 0.50525 0.24900 0.50532 0.24871 0.50464 0.25364 0.49828 0.22280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O 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 -0.283048 -0.271331 -0.278809 -0.259983 -0.264752 -0.286717 -0.263913 -0.259771 -0.262809 -0.263913 -0.104419 -0.069804 -0.055427 -0.351182 -0.357571 0.375626 0.326135 0.321878 -0.778575 0.332346 0.336159 -0.766793 -0.768596 -0.765360 -0.764341 0.313606 0.296147 0.294226 0.241000 0.267387 0.235994 0.270330 0.273152 0.258150 0.250565 0.282004 0.243244 0.250099 0.285013 0.243741 0.248677 0.278231 0.241038 0.245754 0.245977 0.241718 0.278914 0.00000 2.12607000e-02 2.38128039e-01 -5.17014535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0540 0.6053 -1.3141 1.4478 -148.3265 -144.6875 -141.1712 -0.4152 -6.2322 7.7225 -3.5981 0.0409 3.5572 -0.4152 -6.2322 7.7225 10.2884 1.7765 -2.2241 -5.0604 22.5889 -36.1488 -7.1384 -0.9916 -22.6970 -24.4660 -3900.0992 -5721.4397 -1263.8259 -71.3149 -15.1022 -49.3662 95.9856 -17.7049 3.6558 -1631.0620 -867.1950 -1078.0538 147.8211 -140.7382 45.6279 0 -1335.487339 9.458E-9 1.923E-5 -2.6751182,0.0304325,2.6446857,-0.3087066,-4.6334946,5.7414664 C01 [X(C15H22O10)] 0.0212607 0.238128 -0.5170145 @ 0.000020442 -0.000062758 0.000029873 0.000041059 0.000011534 -0.000003531 0.000004568 0.000015000 0.000042501 -0.000026492 -0.000032064 -0.000005755 -0.000026716 -0.000034001 -0.000006627 -0.000019179 -0.000006822 0.000013843 0.000005151 0.000000566 -0.000014657 -0.000001871 -0.000005833 -0.000005044 -0.000016420 -0.000010862 0.000018517 -0.000025785 -0.000017680 -0.000038511 -0.000003013 0.000040463 -0.000021661 0.000010452 -0.000006110 0.000024543 0.000005213 -0.000008007 -0.000051745 -0.000030137 0.000007287 -0.000019835 -0.000040952 -0.000000429 0.000023007 0.000015050 0.000032869 -0.000008631 -0.000035758 0.000002777 0.000021484 -0.000007285 0.000007382 0.000014434 -0.000011186 0.000003353 -0.000030020 0.000047244 0.000051919 -0.000036176 0.000035280 0.000030942 0.000025869 -0.000004050 -0.000033488 0.000033383 -0.000004700 -0.000035427 -0.000032297 -0.000016642 0.000013617 0.000032179 -0.000004914 0.000020153 0.000021616 0.000007142 0.000004855 -0.000004213 -0.000015183 0.000005027 -0.000002876 0.000006751 -0.000006331 -0.000000463 0.000016409 -0.000006280 0.000012530 0.000011786 0.000008114 0.000009447 0.000021622 0.000002715 -0.000008977 0.000010880 -0.000006083 -0.000007451 0.000013759 -0.000018246 -0.000007677 0.000018865 0.000002825 0.000008891 -0.000013952 -0.000000245 0.000004056 -0.000000390 0.000017593 0.000006029 0.000004507 0.000010015 -0.000001354 -0.000002318 0.000008069 -0.000003279 -0.000004677 -0.000000827 0.000013037 -0.000009433 -0.000001358 0.000009669 -0.000002868 -0.000001415 0.000011877 0.000003228 -0.000000355 -0.000017135 0.000008498 0.000005721 -0.000004715 0.000002025 0.000005065 -0.000008331 0.000003908 0.000002655 -0.000012778 0.000006049 -0.000009050 -0.000008581 0.000004034 -0.000006845 -0.000014466 340.1544999999998 AuxInfo=1/0/N:24,25,22,23,19,14,15,20,21,17,18,16,12,13,11,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:47OOOOOO1O1O1O1O1CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s13;s1s6;s2s7;s3s8;s16;s4s9;s5s10;s17;s18;s20;s21;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219891 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H22O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1544999999998 0 1 AuxInfo=1/0/N:24,25,22,23,19,14,15,20,21,17,18,16,12,13,11,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:47OOOOOO1O1O1O1O1CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s13;s1s6;s2s7;s3s8;s16;s4s9;s5s10;s17;s18;s20;s21;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000219891-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 000219891 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000115 0.000027 0.147940 0.025192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.6143845868 294 688 294 96 96 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:24,25,22,23,19,14,15,20,21,17,18,16,12,13,11,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:47OOOOOO1O1O1O1O1CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s13;s1s6;s2s7;s3s8;s16;s4s9;s5s10;s17;s18;s20;s21;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712790 0.000000 3.017208 3.287789 0.000000 3.407749 2.991995 5.161984 0.000000 3.405789 4.792990 3.720969 5.362177 0.000000 2.339280 4.786720 4.957830 3.354745 3.328287 0.000000 4.919024 2.338284 3.529289 4.744304 6.453941 6.636825 0.000000 5.056786 3.544612 2.339677 6.265349 4.632824 6.574553 3.522479 0.000000 3.684184 5.040496 6.301479 2.339469 6.307658 3.317837 6.383175 7.953698 0.000000 3.652706 6.473292 4.895040 6.308243 2.338519 3.302385 7.939890 6.445735 6.400651 0.000000 1.488436 2.413583 2.470243 2.953096 2.999551 2.784879 4.009663 3.987604 4.160247 4.178223 0.000000 2.428568 1.493679 2.849924 2.473961 4.483484 3.880666 2.781698 4.070849 3.990016 5.686117 1.544020 0.000000 2.482988 2.891665 1.493523 4.398190 2.441884 3.844981 4.093322 2.785182 5.686190 4.012745 1.538445 2.557359 0.000000 2.942117 2.477516 4.291472 1.483264 5.486518 3.880805 3.628413 5.570885 2.774874 6.387234 2.584630 1.525805 3.940279 0.000000 2.919391 4.383096 2.411107 5.441444 1.483751 3.846768 5.580198 3.665845 6.375646 2.780050 2.588764 3.935465 1.535405 5.157556 0.000000 1.412776 4.701948 4.322648 3.562885 3.523147 1.252208 6.192398 6.258485 3.262142 3.201442 2.478626 3.512513 3.522579 3.601743 3.556571 0.000000 4.759104 1.408952 3.559897 4.186391 5.831875 6.127243 1.252331 3.254135 6.147641 7.554947 3.566511 2.475719 3.673228 3.406152 5.193950 5.908531 0.000000 4.376913 3.559164 1.411610 6.028964 4.620454 6.222158 3.234229 1.251406 7.437482 6.070407 3.591526 3.636065 2.478993 5.124224 3.382006 5.685031 3.326698 0.000000 2.404251 5.996134 5.187119 4.714890 4.610530 2.462176 7.185064 7.341483 3.703838 3.527394 3.791580 4.659931 4.681249 4.593548 4.498327 1.503903 7.095188 6.595882 0.000000 3.714558 4.352348 6.084342 1.409094 5.821226 3.060032 6.022006 7.450224 1.251427 6.303888 3.753511 3.597313 5.271937 2.464575 6.050656 3.366672 5.559549 7.119786 4.241000 0.000000 3.703055 5.879874 4.758267 5.836706 1.409439 3.042126 7.579071 5.970291 6.306000 1.251029 3.793718 5.334665 3.588972 6.090701 2.469067 3.317695 7.016145 5.818630 4.100171 5.966162 0.000000 5.991200 2.395672 4.582040 5.113979 6.408945 7.075739 2.468906 3.495818 7.285946 8.400072 4.640729 3.787119 4.528242 4.648175 5.945989 7.047114 1.507193 4.042969 8.341576 6.521935 7.693632 0.000000 5.204246 4.561242 2.397045 6.950970 5.947007 7.303670 3.447204 2.468480 8.155967 7.091717 4.696662 4.477728 3.789216 5.817213 4.583869 6.581485 4.018709 1.506982 7.266452 8.007843 7.032510 4.817823 0.000000 4.741046 5.177119 7.077894 2.394970 6.092671 3.367479 7.120836 8.233247 2.467155 6.622180 4.628585 4.713185 6.033481 3.776076 6.654045 4.122236 6.458696 8.076861 5.046643 1.507319 6.116401 7.176067 9.120921 0.000000 4.745461 6.532418 6.013002 6.142664 2.395770 3.362160 8.492705 6.970398 6.631156 2.467244 4.685938 6.153533 4.681835 6.724319 3.779124 4.089024 7.766710 6.997152 4.924706 6.136124 1.507257 8.280155 8.310400 5.909996 0.000000 2.118153 2.674173 3.416907 2.631628 2.761938 2.268796 4.703599 4.567548 4.012007 4.111969 1.104973 2.192517 2.163758 2.853135 2.924692 2.499404 4.015978 4.418385 3.985574 3.349784 3.476437 4.853342 5.653757 3.902977 4.040446 0.000000 2.705015 2.119106 2.469926 3.412093 5.002298 4.624833 2.293561 3.879391 4.579496 6.042590 2.189478 1.105629 2.789850 2.141364 4.145340 3.995821 2.504231 3.176001 4.898450 4.427132 5.861996 3.976272 3.692848 5.674033 6.862856 3.107992 0.000000 3.422673 2.602330 2.119228 4.580703 2.709978 4.434715 3.973631 2.282738 6.224941 4.717906 2.158980 2.867918 1.104965 4.274841 2.183698 4.358058 3.293875 2.501498 5.640346 5.615515 4.048939 3.813369 3.978967 6.221854 4.906956 2.426449 3.242458 0.000000 3.981499 2.654994 4.885932 2.094587 6.444790 4.957342 3.314739 5.887795 3.407861 7.462622 3.518340 2.163522 4.715666 1.102969 6.055081 4.697054 3.207296 5.491675 5.621054 3.104915 7.137170 4.387584 6.035351 4.342956 7.748812 3.800340 2.517192 4.910074 0.000000 2.696195 3.435540 4.522290 2.119683 5.749539 3.780649 4.268205 6.157727 2.273490 6.245862 2.923169 2.172797 4.309641 1.104425 5.342929 3.244681 4.281049 5.520192 3.918031 2.495285 6.158532 5.626448 6.058778 3.976984 6.882635 3.326917 2.441212 4.874488 1.804946 0.000000 3.956599 4.955577 2.658605 6.402344 2.094457 4.923672 5.915508 3.356881 7.452451 3.403803 3.526301 4.717690 2.170913 6.058620 1.102857 4.648781 5.555673 3.227961 5.511021 7.098793 3.104140 6.141007 4.393767 7.678556 4.343441 3.879441 4.809923 2.484315 6.877123 6.299198 0.000000 2.615824 4.966798 2.672673 5.667761 2.130189 3.735244 5.987060 4.412386 6.204446 2.304531 2.873147 4.206290 2.196395 5.281915 1.102561 3.167518 5.779948 3.849631 3.782872 6.093109 2.520435 6.714330 4.790629 6.805633 3.998911 3.356919 4.274119 3.109468 6.234310 5.236229 1.808558 0.000000 3.047912 6.696945 5.522285 5.613255 4.441278 2.849404 7.930358 7.638240 4.717295 2.847347 4.353091 5.440852 4.969288 5.557216 4.432934 2.127459 7.802748 6.924265 1.105238 5.158347 3.662149 8.985516 7.629309 5.782472 4.503441 4.488627 5.672568 5.932540 6.613542 4.959981 5.355918 3.615179 0.000000 3.215797 6.540543 6.144133 4.763878 5.443911 2.737883 7.800531 8.255287 3.271018 4.353438 4.505824 5.211913 5.579284 4.830211 5.488576 2.137465 7.686781 7.539484 1.102186 3.980996 4.848116 8.928897 8.208680 4.680547 5.421238 4.548099 5.533694 6.472400 5.802011 4.080205 6.530504 4.842651 1.789378 0.000000 2.440203 6.008655 4.913298 5.005290 5.107620 3.332045 6.845072 7.190666 3.996154 4.115676 3.926905 4.575806 4.731449 4.555503 4.672425 2.162369 6.945736 6.298244 1.099023 4.675540 4.778727 8.292748 6.756804 5.711651 5.791287 4.393563 4.565981 5.767220 5.495704 3.746459 5.616424 3.857019 1.797962 1.805620 0.000000 6.124939 2.862163 4.306921 5.744813 6.040569 7.234347 2.981341 2.738173 7.894373 8.132238 4.738013 4.189192 4.269232 5.294223 5.545772 7.205702 2.127250 3.556754 8.510301 7.128248 7.399049 1.106279 4.441597 7.736174 8.020785 4.966975 4.332127 3.419479 5.207980 6.223634 5.558089 6.399395 9.038451 9.196580 8.477384 0.000000 6.878651 3.304611 5.357661 5.883471 7.475027 8.069177 2.675742 4.175888 7.998336 9.429840 5.600480 4.589196 5.499566 5.316358 6.932366 7.982150 2.148483 4.671642 9.220722 7.286927 8.762408 1.100299 5.167563 7.990164 9.376591 5.879687 4.618473 4.837088 4.861621 6.258617 7.082427 7.658597 9.908940 9.788351 9.094105 1.790535 0.000000 6.150415 2.495851 5.178568 4.778661 6.400480 6.877185 3.300858 4.218568 7.068297 8.450709 4.744287 3.978273 4.818954 4.632366 6.186985 7.034642 2.163682 4.830928 8.410093 6.162935 7.634854 1.100584 5.766709 6.616616 8.028903 4.707908 4.434822 4.033579 4.388529 5.696980 6.468521 7.006270 9.060811 8.909534 8.491083 1.788690 1.811860 0.000000 5.324194 4.268535 2.861454 6.640796 6.532859 7.468335 2.674834 2.978574 7.864737 7.704173 4.792398 4.214303 4.192119 5.399472 5.234708 6.735663 3.513936 2.125440 7.430336 7.740175 7.619331 4.416661 1.106262 8.926641 8.846541 5.764068 3.320252 4.353811 5.436395 5.660309 5.215581 5.431472 7.936938 8.283851 6.871321 4.265571 4.610144 5.416004 0.000000 6.231012 5.341661 3.306547 7.911875 6.597764 8.258710 4.129807 2.675839 9.218150 7.833759 5.643432 5.452989 4.590966 6.820079 5.266688 7.586867 4.651552 2.148166 8.290976 9.017793 7.734892 5.173899 1.100312 10.081569 8.989673 6.536201 4.722354 4.611865 6.984860 7.121799 4.873182 5.554549 8.593402 9.256414 7.798495 4.640668 5.405536 6.170414 1.790701 0.000000 5.019889 5.156394 2.497689 7.203703 5.983666 7.219185 4.164423 3.301411 8.114481 6.769332 4.828493 4.763275 3.978894 6.023711 4.530220 6.359037 4.803630 2.164580 6.833645 8.116750 6.903737 5.764739 1.100558 9.290220 8.281930 5.856861 3.901898 4.431193 6.344377 6.070473 4.379764 4.484775 7.133941 7.805430 6.222720 5.442474 6.159353 6.665293 1.788744 1.812051 0.000000 4.459467 5.317882 6.852731 2.867953 5.333901 2.656529 7.403242 8.033744 2.965413 5.769444 4.387395 4.830930 5.672724 4.187363 6.068963 3.647668 6.685487 7.908755 4.626422 2.121776 5.219468 7.376674 9.045238 1.105684 4.884017 3.533562 5.819516 5.881733 4.938828 4.365386 7.085170 6.221670 5.194188 4.334896 5.441813 7.791794 8.286180 6.832538 8.985672 9.985344 9.174864 0.000000 5.532178 6.199951 8.041238 3.300276 7.021110 4.071409 8.037093 9.293359 2.677026 7.306282 5.604056 5.655626 7.040656 4.573315 7.598934 4.773173 7.442773 9.084425 5.445419 2.148483 6.897667 8.188577 10.073245 1.100474 6.620358 4.931553 6.551062 7.287770 5.060248 4.602093 8.647369 7.658963 6.175713 4.868455 6.121271 8.792288 8.957404 7.622523 9.847924 11.060220 10.189488 1.790622 0.000000 5.312988 4.976400 7.291091 2.490883 6.371379 4.086595 6.981517 8.150369 3.304184 7.232503 4.899423 4.832000 6.216661 3.962045 6.965513 4.888039 6.195781 8.139489 5.966741 2.165558 6.574595 6.712569 9.233569 1.100447 6.291143 4.104317 5.853585 6.214544 4.344663 4.423335 7.921373 7.273677 6.693050 5.700928 6.593726 7.313735 7.490586 6.025672 8.999181 10.136085 9.528613 1.790391 1.812010 0.000000 5.312519 6.483432 6.159506 6.405995 2.486773 4.064091 8.495092 6.741541 7.224732 3.307350 4.951419 6.356254 4.771848 7.032612 3.960393 4.847979 7.660840 6.964115 5.848846 6.572590 2.165987 7.977916 8.361557 6.257996 1.100320 4.233212 7.109725 4.749636 7.988744 7.348363 4.346570 4.442295 5.509212 6.371065 6.667786 7.637851 9.076486 7.668497 8.918017 8.949831 8.458752 5.263983 7.044199 6.456833 0.000000 5.537446 7.602813 6.884557 7.085195 3.296407 4.085865 9.519120 7.910833 7.332648 2.680613 5.660487 7.148930 5.633175 7.671964 4.574200 4.748689 8.833061 7.894399 5.317726 6.939057 2.147876 9.368777 9.154851 6.654174 1.100504 5.069800 7.813880 5.922846 8.720733 7.737241 5.052360 4.630369 4.705883 5.748836 6.216674 9.087381 10.464132 9.128182 9.741069 9.818416 9.042822 5.587087 7.249242 7.110314 1.811733 0.000000 4.479479 6.253268 6.189499 5.411220 2.879876 2.660207 8.327608 7.259616 5.783513 2.957942 4.459571 5.820702 4.809878 6.160526 4.197450 3.627912 7.577376 7.247218 4.529278 5.255306 2.121767 8.140365 8.556438 4.901206 1.105686 3.670497 6.628738 5.054501 7.178238 6.306077 4.948340 4.380314 4.275540 4.845965 5.489084 8.025718 9.227963 7.801962 8.967756 9.318922 8.552713 3.843873 5.560456 5.323192 1.790661 1.790433 0.000000 C15H22O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:24,25,22,23,19,14,15,20,21,17,18,16,12,13,11,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:47OOOOOO1O1O1O1O1CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s13;s1s6;s2s7;s3s8;s16;s4s9;s5s10;s17;s18;s20;s21;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2547360 0.1851040 0.1319055 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= 18915 NPrTT= 96732 LenC2= 16400 LenP2D= 50403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.87D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 287 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1334.84926994687 -1334.48855060576 0.360719341109 -1335.19165627007 -0.703105664310 -1335.27316893656 -0.081512666486 -1335.47108533098 -0.197916394417 -1335.48560746652 -0.014522135541 -1335.48643896303 -0.000831496514 -1335.48686308755 -0.000424124516 -1335.48688048957 -0.000017402026 -1335.48735516470 -0.000474675129 -1335.48735467660 0.000000488106 -1335.48735559736 -0.000000920763 -1335.48735858857 -0.000002991208 -1335.48735887597 -0.000000287399 -1335.48735888400 -0.000000008031 -1335.48735888540 -0.000000001407 -1335.48735888568 -0.000000000280 -1335.48735888577 -0.000000000085 -1335.48735889 18 1.329592521522e+03 -8.167533623941e+03 2.983839358947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.84D+02 4.34D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.71D+02 2.48D+00. 141 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.08D+00 7.64D-02. 141 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 4.39D-04 1.15D-03. 98 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.54D-08 2.10D-05. 7 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.47D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.61D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.450 1.405 158.069 0.653 -3.498 176.553 386.671 1.462 226.121 10.040 -5.478 370.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8329.100S 2017-11-27T17:47:03.000+01:00 -18.81969 -18.81928 -18.81844 -18.81396 -18.81004 -18.77611 -18.77497 -18.77373 -18.76809 -18.76556 -10.04564 -10.04472 -10.04425 -10.03861 -10.03567 -9.98217 -9.98195 -9.98150 -9.96590 -9.96578 -9.91212 -9.91163 -9.90741 -9.90655 -9.90546 -1.02585 -1.01880 -1.01832 -1.01272 -1.00993 -0.95137 -0.94466 -0.94170 -0.93795 -0.93443 -0.76542 -0.73520 -0.70427 -0.69737 -0.69598 -0.67771 -0.67245 -0.64576 -0.59636 -0.58258 -0.55560 -0.53326 -0.51402 -0.50298 -0.48685 -0.47998 -0.46176 -0.45009 -0.44780 -0.44663 -0.44111 -0.43979 -0.43549 -0.42520 -0.42389 -0.42284 -0.41789 -0.41367 -0.40760 -0.40692 -0.39806 -0.39506 -0.38744 -0.37611 -0.37165 -0.36937 -0.36597 -0.36481 -0.36109 -0.35739 -0.34407 -0.34139 -0.33912 -0.33840 -0.33364 -0.32684 -0.32326 -0.32123 -0.31292 -0.30282 -0.29504 -0.28429 -0.27803 -0.26860 -0.26121 -0.25950 -0.24610 -0.24475 -0.24126 -0.23667 -0.23442 -0.06346 -0.06030 -0.05923 -0.05151 -0.04663 0.01099 0.01705 0.04004 0.06810 0.08105 0.08458 0.08961 0.09718 0.10367 0.10710 0.11006 0.11170 0.11623 0.12104 0.12746 0.12866 0.13264 0.13423 0.13666 0.14501 0.15136 0.15257 0.15438 0.15504 0.15587 0.15746 0.16053 0.16322 0.16559 0.16990 0.17121 0.17838 0.18039 0.18357 0.18730 0.18915 0.19755 0.20245 0.20466 0.21677 0.22700 0.22993 0.23932 0.24468 0.24816 0.24984 0.25584 0.25927 0.26433 0.26805 0.26939 0.27391 0.27862 0.28331 0.28471 0.29188 0.29760 0.30861 0.32092 0.32980 0.33414 0.34704 0.35610 0.36161 0.36987 0.37408 0.37907 0.38484 0.39017 0.39563 0.39983 0.40189 0.42317 0.44066 0.44454 0.46233 0.46589 0.47850 0.47986 0.48667 0.49131 0.49673 0.50535 0.51074 0.52366 0.53535 0.54447 0.54963 0.55712 0.57605 0.59569 0.61346 0.63546 0.64016 0.64517 0.64939 0.65799 0.66607 0.68611 0.71338 0.73335 0.75755 0.77161 0.77613 0.78683 0.79229 0.80433 0.81952 0.82715 0.83946 0.84546 0.85001 0.86126 0.87216 0.88090 0.89006 0.89695 0.89985 0.91603 0.91907 0.92199 0.92834 0.93924 0.95086 0.97563 0.98448 0.99206 0.99860 1.02626 1.04511 1.05921 1.06781 1.06898 1.07915 1.08223 1.08405 1.09448 1.09794 1.11785 1.12262 1.13353 1.13832 1.14418 1.15156 1.16377 1.17450 1.18881 1.20069 1.21736 1.23557 1.23822 1.25760 1.27712 1.30043 1.31829 1.33829 1.37330 1.45759 1.64574 1.66298 1.67137 1.68867 1.70329 1.73563 1.74913 1.75311 1.79718 1.81019 22.35082 22.36209 22.37330 22.39733 22.40451 22.43023 22.53512 22.59354 22.60738 22.61096 22.61247 22.61572 22.61913 22.62557 22.64743 41.49570 41.50179 41.50406 41.51014 41.51579 41.51752 41.53140 41.53500 41.54935 41.56766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O 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 -0.283052 -0.271303 -0.278742 -0.259972 -0.264752 -0.286755 -0.263904 -0.259713 -0.262832 -0.263899 -0.104541 -0.069734 -0.055499 -0.351226 -0.357566 0.375757 0.326110 0.321734 -0.778583 0.332372 0.336123 -0.766801 -0.768576 -0.765362 -0.764346 0.313631 0.296150 0.294284 0.241002 0.267391 0.235990 0.270328 0.273147 0.258148 0.250565 0.282011 0.243243 0.250101 0.285013 0.243742 0.248678 0.278234 0.241042 0.245754 0.245979 0.241714 0.278913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O O O O C C C C C C C C C C C C C C C -0.283052 -0.271303 -0.278742 -0.259972 -0.264752 -0.286755 -0.263904 -0.259713 -0.262832 -0.263899 0.209090 0.226417 0.238785 0.157168 0.148752 0.375757 0.326110 0.321734 0.003277 0.332372 0.336123 0.008554 0.008857 -0.000331 0.002260 0.00000 -2.42676736e-01 1.54861099e-02 -5.15011263e-01 2.46450448e+02 1.40539511e+00 1.58069314e+02 6.52501534e-01 -3.49808345e+00 1.76553403e+02 -23.6939 -0.0008 -0.0006 -0.0005 3.8959 7.5115 9.0293 34.3836 37.8734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6264 34.3563 37.7956 51.1724 57.4903 60.9354 63.4068 65.1779 75.5480 79.6947 82.8716 86.8322 88.7141 100.4049 104.8984 107.9442 115.1128 126.5912 129.7515 130.3474 154.9539 173.3399 187.1037 199.5134 220.3733 235.7011 246.2849 273.0670 281.0407 296.8459 321.9697 363.6689 388.1565 414.2829 428.5609 476.6978 484.6050 517.7975 548.5345 558.4731 561.8119 565.2647 569.1579 585.3410 594.2497 607.8269 609.8233 624.7662 632.7440 665.4807 776.6551 788.2673 798.1916 827.3171 853.3976 890.1062 892.7416 928.7548 942.1778 964.2220 983.3799 993.7789 998.1289 1001.5552 1003.6109 1008.1045 1020.2324 1045.2434 1046.4295 1048.1945 1048.8767 1050.2723 1060.9044 1100.4550 1135.3202 1159.2921 1174.4543 1181.6408 1187.6302 1194.4500 1214.3388 1219.5054 1228.1744 1262.6238 1301.6517 1319.2053 1327.7359 1346.6451 1353.0246 1358.9606 1374.8128 1379.4729 1381.7265 1382.5430 1384.1131 1385.5767 1451.8140 1452.7772 1453.0239 1454.1095 1454.4792 1455.3449 1456.3803 1456.4890 1457.9423 1458.7340 1461.8715 1484.0308 1642.1195 1645.5073 1650.0084 1651.7441 1655.3186 3002.9918 3003.5214 3006.0603 3006.6188 3007.4865 3024.8333 3036.6881 3040.9105 3047.0498 3056.4208 3094.7158 3100.0768 3100.4553 3101.9200 3102.9673 3103.5657 3111.0230 3141.7301 3141.9803 3142.1523 3142.4846 3143.1762 1.4429 4.8562 4.9964 7.2301 4.4692 5.7144 8.0561 3.7901 4.7316 5.0535 4.1931 2.5480 3.7211 3.0873 1.0605 1.0428 1.0560 1.0324 5.7765 9.6728 4.4130 8.4129 8.6221 5.4914 6.9822 5.3380 8.9389 3.8982 4.8848 2.7695 3.1733 3.5517 3.1825 3.3173 3.6053 3.8143 3.8149 3.6839 3.7244 3.3107 3.4538 3.3902 3.4493 4.6716 4.9769 5.5500 4.3853 4.3165 4.1291 3.8004 4.3763 4.8313 4.8904 4.2240 3.9610 5.6402 5.1228 5.2393 5.3875 4.9299 2.7889 1.8898 2.1248 1.9416 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