Gaussian 09 GINC-KIMIK2029 CBGUSER 000226360 EM64L-G09RevD.01 9-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 324.1996999999998 0 1 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;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-30036.inp" -scrdir="/scratch/" chk=000226360.chk nprocshared=4 mem=7500MB #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 000226360 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 7 19 8 19 9 24 10 25 20 21 9 15 10 16 13 14 13 17 20 14 18 21 26 27 17 28 18 29 30 31 32 33 22 23 34 35 36 37 38 39 40 41 42 43 44 45 1.37 1.432 1.3622 1.4357 1.3621 1.4263 1.3621 1.4262 1.2471 1.2472 1.3911 1.3911 1.395 1.3949 1.3949 1.3951 1.3949 1.3949 1.4544 1.3949 1.3949 1.4543 1.086 1.086 1.3948 1.0861 1.3947 1.086 1.0869 1.0869 1.0951 1.0964 1.5249 1.5248 1.0948 1.093 1.0931 1.0947 1.0931 1.0931 1.0937 1.0945 1.0923 1.0931 1.0927 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 1 1 9 2 2 10 3 3 7 4 4 8 13 13 17 14 14 18 9 9 11 10 10 12 7 7 17 8 8 18 11 11 15 12 12 16 1 1 1 2 2 32 5 5 11 6 6 12 20 20 20 34 34 35 21 21 21 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 19 19 24 25 9 15 15 10 16 16 7 13 13 8 14 14 17 20 20 18 21 21 11 26 26 12 27 27 17 28 28 18 29 29 15 30 30 16 31 31 2 32 33 32 33 33 11 22 22 12 23 23 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9368 117.2067 117.0407 117.0324 120.2669 119.1776 120.5555 120.5356 119.4584 120.006 120.7989 119.4817 119.7194 120.5289 119.4808 119.9903 120.003 120.0109 119.9861 120.004 120.0007 119.9953 119.9979 118.0031 121.999 119.9939 118.0006 122.0056 119.7252 121.3462 118.9204 120.0012 122.3912 117.5799 119.9991 121.3662 118.6343 120.0047 121.3316 118.6625 109.4887 107.1096 109.2181 108.5304 113.2982 109.0071 121.4572 118.2773 120.2655 121.4544 118.2712 120.2744 109.0704 110.2356 110.2481 107.9625 107.9736 111.269 109.0698 110.256 110.2438 107.9609 107.9671 111.2609 108.0785 111.5726 110.0876 108.4095 108.2926 110.3001 108.4488 111.175 109.8229 108.9232 108.6913 109.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 7 19 19 8 8 8 24 24 9 9 9 25 25 10 10 10 1 1 15 15 1 1 9 9 2 2 16 16 2 2 10 10 3 3 7 7 4 4 8 8 17 17 20 20 13 13 20 20 13 13 17 17 18 18 21 21 14 14 21 21 14 14 18 18 7 7 28 28 8 8 29 29 5 5 5 11 11 11 6 6 6 12 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 7 7 19 19 19 8 8 19 19 19 9 9 24 24 24 10 10 25 25 25 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 9 15 2 32 33 10 16 1 32 33 7 13 40 41 42 8 14 43 44 45 3 13 3 13 17 28 17 28 4 14 4 14 18 29 18 29 11 26 11 26 12 27 12 27 9 26 9 26 15 30 15 30 5 22 5 22 10 27 10 27 16 31 16 31 6 23 6 23 11 30 11 30 12 31 12 31 34 35 36 34 35 36 37 38 39 37 38 39 119.9889 -60.0055 -61.2571 -178.7521 63.3315 -150.0172 30.0052 151.1613 -92.2383 28.9821 -89.9966 90.003 -160.5002 -41.4029 81.4049 89.999 -89.9939 -167.2036 -47.4776 74.1524 0.0221 -179.9775 -179.9836 0.0168 179.9758 -1.0749 -0.0185 178.9308 0.0383 -179.9688 -179.9842 0.0086 179.9746 1.9378 -0.0031 -178.0399 179.9948 0.0202 -0.0056 -179.9802 179.9852 -0.0418 -0.0076 179.9653 -0.0036 179.9699 -179.9254 0.0482 0.0019 -179.7756 179.9237 0.1462 179.8897 -0.0784 -0.032 179.9998 0.0012 -179.9706 -179.9112 0.117 0.0043 179.5971 179.9167 -0.4905 179.8969 -0.0871 -0.0155 -179.9996 0.0091 179.7926 -178.9657 0.8178 -0.0034 -179.607 178.1264 -1.4772 0.1425 118.5152 -118.2511 -179.8883 -61.5156 61.7181 0.0531 118.4357 -118.3297 -179.9623 -61.5798 61.6548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15264 LenP2D= 47282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00187 0.00426 0.00438 0.00474 0.00583 0.00867 0.01364 0.01381 0.01870 0.01910 0.01940 0.01976 0.02128 0.02131 0.02137 0.02155 0.02157 0.02159 0.02161 0.02166 0.02170 0.02176 0.02195 0.02205 0.02246 0.02433 0.02495 0.02845 0.03224 0.03468 0.03610 0.06902 0.07090 0.07276 0.07283 0.09188 0.09698 0.10022 0.10127 0.10754 0.10820 0.11432 0.14314 0.14786 0.15310 0.15843 0.15895 0.15987 0.15998 0.16001 0.16002 0.16006 0.16020 0.16042 0.16062 0.16075 0.16141 0.16179 0.16253 0.16351 0.16438 0.20674 0.22406 0.22456 0.23496 0.23653 0.24034 0.24353 0.24541 0.24736 0.24977 0.24997 0.25008 0.25018 0.25059 0.25138 0.25241 0.25925 0.26800 0.29471 0.29946 0.30225 0.32312 0.34073 0.34251 0.34268 0.34279 0.34306 0.34346 0.34395 0.34428 0.34464 0.34479 0.34488 0.34498 0.34542 0.35168 0.35176 0.35257 0.35284 0.35333 0.35514 0.36134 0.37645 0.37838 0.38661 0.40378 0.40879 0.41868 0.42210 0.42403 0.43552 0.44745 0.45358 0.45947 0.46274 0.46501 0.46620 0.46828 0.48725 0.50232 0.50720 0.52620 0.53642 0.57752 0.57987 0.84287 0.85170 RFO step: Lambda=-9.00982017D-09. 1 2 3 0.00191860 0.00000158 0.00000000 0.00000084 0.00000000 0.00000000 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 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 2.67652 2.70105 2.65763 2.78444 2.65010 2.79832 2.64893 2.79641 2.39449 2.39519 2.69735 2.67559 2.70335 2.68141 2.66408 2.66235 2.68031 2.68296 2.83893 2.68137 2.68121 2.83709 2.06727 2.06727 2.65646 2.06673 2.65613 2.06845 2.06820 2.06818 2.08507 2.09737 2.88214 2.88240 2.07925 2.09033 2.08985 2.07930 2.08984 2.09035 2.07897 2.09147 2.08156 2.07919 2.08057 2.09211 2.06992 2.05669 2.06058 2.07720 2.02610 2.15839 2.09864 2.03322 2.15908 2.09073 2.16645 2.04015 2.07326 2.17326 2.03159 2.07544 2.07423 2.13721 2.07170 2.07300 2.13837 2.07181 2.11942 2.03887 2.12485 2.12203 2.03673 2.12440 2.09494 2.09544 2.09272 2.10044 2.10454 2.07811 2.10494 2.06396 2.11427 2.10431 2.06358 2.11529 1.87803 1.84623 1.94541 1.92087 1.91777 1.95305 2.10304 2.10497 2.07518 2.10381 2.10454 2.07483 1.90288 1.93801 1.93953 1.90340 1.90560 1.87382 1.90286 1.93964 1.93771 1.90555 1.90364 1.87384 1.82690 1.92360 1.94123 1.91785 1.93115 1.92125 1.82425 1.94272 1.92762 1.92985 1.91510 1.92222 -2.89185 0.23787 -1.35618 2.87418 0.74758 3.06165 -0.06111 -3.02738 -1.02359 1.13471 -0.96184 2.26871 -3.08538 -1.02406 1.11181 0.87394 -2.35061 3.00455 -1.19498 0.94595 0.03596 3.08702 -3.09419 -0.04313 -3.08511 0.07019 0.04414 -3.08375 -0.03777 -3.09447 3.08577 0.02907 3.09526 -0.03171 -0.02691 3.12931 3.07043 -0.06189 0.01285 -3.11947 -3.07326 0.06227 -0.00975 3.12578 0.01632 -3.13500 -3.13623 -0.00436 -0.01570 3.12105 3.13643 -0.01000 -3.12117 0.02090 0.00948 -3.13164 -0.01189 3.13607 3.13526 0.00004 0.01438 -3.13120 -3.13256 0.00505 3.13018 -0.01203 -0.00586 3.13512 -0.01433 3.13225 3.11358 -0.02302 0.00494 -3.13255 3.13214 -0.00536 -0.01579 2.08173 -2.11697 3.12533 -1.06034 1.02414 0.01529 2.11647 -2.08232 -3.12569 -1.02451 1.05988 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 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 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 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 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00003 0.00002 0.00000 0.00005 -0.00008 -0.00003 0.00004 0.00000 0.00007 0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00006 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00031 -0.00012 0.00008 -0.00006 -0.00002 -0.00005 0.00003 0.00003 0.00020 -0.00017 -0.00003 -0.00016 0.00014 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00009 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00010 0.00004 -0.00001 0.00005 -0.00010 0.00003 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00022 0.00025 -0.00006 -0.00004 -0.00007 -0.00103 -0.00116 0.00158 0.00157 0.00159 0.00141 0.00134 0.00165 0.00165 0.00161 0.00069 0.00068 -0.00088 -0.00091 -0.00092 -0.00013 -0.00007 -0.00015 -0.00010 0.00006 0.00009 0.00010 0.00012 -0.00006 -0.00006 0.00006 0.00006 0.00004 -0.00007 -0.00009 -0.00020 0.00011 0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00009 0.00001 0.00007 -0.00004 -0.00006 -0.00002 -0.00004 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 0.00001 -0.00006 -0.00001 0.00002 0.00006 0.00003 0.00008 -0.00007 -0.00008 -0.00009 -0.00010 -0.00003 -0.00001 -0.00005 -0.00003 0.00005 0.00001 0.00016 0.00012 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00007 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 2.67646 2.70105 2.65763 2.78449 2.65003 2.79823 2.64891 2.79641 2.39449 2.39519 2.69735 2.67562 2.70334 2.68139 2.66412 2.66233 2.68029 2.68297 2.83893 2.68139 2.68121 2.83710 2.06727 2.06727 2.65644 2.06674 2.65614 2.06846 2.06820 2.06818 2.08506 2.09736 2.88213 2.88238 2.07925 2.09033 2.08985 2.07930 2.08985 2.09036 2.07897 2.09147 2.08154 2.07919 2.08060 2.09211 2.06995 2.05667 2.06090 2.07708 2.02618 2.15833 2.09861 2.03317 2.15911 2.09076 2.16665 2.03998 2.07323 2.17310 2.03173 2.07545 2.07424 2.13719 2.07170 2.07301 2.13837 2.07179 2.11945 2.03886 2.12484 2.12200 2.03677 2.12440 2.09499 2.09535 2.09276 2.10040 2.10456 2.07814 2.10490 2.06397 2.11430 2.10433 2.06356 2.11529 1.87805 1.84621 1.94540 1.92086 1.91775 1.95309 2.10304 2.10496 2.07518 2.10380 2.10455 2.07484 1.90288 1.93802 1.93954 1.90340 1.90560 1.87380 1.90287 1.93964 1.93773 1.90554 1.90362 1.87383 1.82684 1.92369 1.94127 1.91784 1.93119 1.92115 1.82428 1.94267 1.92767 1.92984 1.91510 1.92221 -2.89163 0.23812 -1.35624 2.87414 0.74751 3.06062 -0.06226 -3.02580 -1.02203 1.13630 -0.96043 2.27006 -3.08373 -1.02241 1.11342 0.87463 -2.34993 3.00367 -1.19589 0.94503 0.03584 3.08696 -3.09435 -0.04323 -3.08504 0.07027 0.04424 -3.08363 -0.03783 -3.09453 3.08583 0.02913 3.09530 -0.03178 -0.02700 3.12910 3.07054 -0.06184 0.01289 -3.11949 -3.07324 0.06224 -0.00974 3.12574 0.01635 -3.13491 -3.13621 -0.00429 -0.01573 3.12099 3.13642 -0.01004 -3.12123 0.02086 0.00941 -3.13169 -0.01194 3.13608 3.13520 0.00002 0.01439 -3.13114 -3.13253 0.00513 3.13011 -0.01211 -0.00595 3.13502 -0.01436 3.13224 3.11353 -0.02305 0.00499 -3.13254 3.13230 -0.00524 -0.01584 2.08167 -2.11703 3.12526 -1.06041 1.02407 0.01538 2.11656 -2.08223 -3.12559 -1.02441 1.05999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008304 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.950594e-09 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 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 7 19 8 19 9 24 10 25 20 21 9 15 10 16 13 14 13 17 20 14 18 21 26 27 17 28 18 29 30 31 32 33 22 23 34 35 36 37 38 39 40 41 42 43 44 45 1.4164 1.4293 1.4064 1.4735 1.4024 1.4808 1.4018 1.4798 1.2671 1.2675 1.4274 1.4159 1.4306 1.4189 1.4098 1.4089 1.4184 1.4198 1.5023 1.4189 1.4188 1.5013 1.094 1.094 1.4057 1.0937 1.4056 1.0946 1.0944 1.0944 1.1034 1.1099 1.5252 1.5253 1.1003 1.1062 1.1059 1.1003 1.1059 1.1062 1.1001 1.1068 1.1015 1.1003 1.101 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 1 1 9 2 2 10 3 3 7 4 4 8 13 13 17 14 14 18 9 9 11 10 10 12 7 7 17 8 8 18 11 11 15 12 12 16 1 1 1 2 2 32 5 5 11 6 6 12 20 20 20 34 34 35 21 21 21 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 19 19 24 25 9 15 15 10 16 16 7 13 13 8 14 14 17 20 20 18 21 21 11 26 26 12 27 27 17 28 28 18 29 29 15 30 30 16 31 31 2 32 33 32 33 33 11 22 22 12 23 23 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.5975 117.8399 118.0628 119.0147 116.0868 123.6665 120.2432 116.4951 123.7062 119.79 124.1282 116.892 118.7888 124.5187 116.4013 118.9138 118.8449 122.4528 118.6994 118.774 122.5194 118.7058 121.4338 116.8189 121.7451 121.5835 116.6962 121.7193 120.0313 120.0601 119.9039 120.3463 120.5815 119.0669 120.6042 118.2563 121.1388 120.5683 118.2342 121.1971 107.6034 105.781 111.4636 110.0577 109.8799 111.9016 120.4953 120.6057 118.8989 120.5394 120.5814 118.8791 109.0268 111.0399 111.1268 109.057 109.1827 107.3618 109.0259 111.1332 111.0227 109.1797 109.0705 107.3633 104.6736 110.214 111.2246 109.8847 110.6465 110.0795 104.5221 111.3098 110.4444 110.5723 109.7274 110.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 7 7 7 19 19 8 8 8 24 24 9 9 9 25 25 10 10 10 1 1 15 15 1 1 9 9 2 2 16 16 2 2 10 10 3 3 7 7 4 4 8 8 17 17 20 20 13 13 20 20 13 13 17 17 18 18 21 21 14 14 21 21 14 14 18 18 7 7 28 28 8 8 29 29 5 5 5 11 11 11 6 6 6 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 7 7 19 19 19 8 8 19 19 19 9 9 24 24 24 10 10 25 25 25 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 9 15 2 32 33 10 16 1 32 33 7 13 40 41 42 8 14 43 44 45 3 13 3 13 17 28 17 28 4 14 4 14 18 29 18 29 11 26 11 26 12 27 12 27 9 26 9 26 15 30 15 30 5 22 5 22 10 27 10 27 16 31 16 31 6 23 6 23 11 30 11 30 12 31 12 31 34 35 36 34 35 36 37 38 39 37 38 -165.6908 13.629 -77.7033 164.6784 42.8332 175.4196 -3.5011 -173.4562 -58.6476 65.0139 -55.1093 129.9876 -176.7791 -58.6741 63.7022 50.0733 -134.6799 172.148 -68.4675 54.199 2.0605 176.8735 -177.2841 -2.4711 -176.7636 4.0214 2.5292 -176.6858 -2.1641 -177.3001 176.8013 1.6653 177.3454 -1.817 -1.5416 179.2961 175.9229 -3.5461 0.7363 -178.7326 -176.085 3.5676 -0.5585 179.0941 0.9352 -179.6221 -179.6926 -0.2499 -0.8995 178.8229 179.7044 -0.5732 -178.8301 1.1973 0.543 -179.4296 -0.6812 179.6837 179.6373 0.0021 0.8237 -179.4045 -179.4825 0.2894 179.3459 -0.689 -0.3359 179.6292 -0.821 179.4647 178.3952 -1.3191 0.2832 -179.4818 179.4582 -0.3068 -0.9046 119.2742 -121.2936 179.0679 -60.7533 58.6789 0.8762 121.2649 -119.3081 -179.0889 -58.7002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1996999999998 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341672 0.000000 2.779017 3.725091 0.000000 4.679869 2.778997 4.736047 0.000000 6.344465 7.026781 5.970880 6.739766 0.000000 8.263723 6.344498 9.914698 5.971046 10.613435 0.000000 1.369985 2.853492 2.393863 4.448668 5.001402 8.545614 0.000000 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2.840130 8.731307 1.418833 8.884593 2.442246 6.283786 1.405561 7.499737 0.000000 1.429335 1.473464 4.242824 4.324350 7.114474 7.116609 2.446848 2.466658 3.712023 3.758971 5.126032 5.144299 4.871908 4.909054 2.900808 2.885486 4.294649 4.288762 0.000000 5.752794 6.866140 4.954555 8.320727 1.267107 12.599226 4.338940 7.996075 3.855328 8.606792 1.502296 10.524348 2.560355 9.862733 3.814533 8.777708 2.514181 10.010310 6.588861 0.000000 7.927754 5.749133 10.752641 4.947057 11.886854 1.267481 8.682983 4.344809 10.080947 3.855674 10.732834 1.501323 11.003372 2.560800 8.317529 3.812529 9.429642 2.512631 6.604603 11.923322 0.000000 6.635133 8.042158 5.178837 9.562599 2.428889 13.983591 5.271479 9.259703 4.413058 9.904212 2.607216 11.882908 3.003759 11.205594 5.061381 10.049371 3.897734 11.332061 7.652471 1.525163 13.310068 0.000000 8.916164 6.632286 11.686133 5.167449 12.566076 2.429036 9.602672 5.276618 10.981099 4.412412 11.529900 2.606233 11.852566 3.004041 9.177572 5.059017 10.220062 3.896151 7.683067 12.663557 1.525300 14.062968 0.000000 2.940165 4.916379 1.480805 6.866477 7.187175 11.127529 3.121894 6.254908 2.472506 7.075571 4.824303 9.010262 3.590156 8.414017 4.469733 7.030557 5.164052 8.378457 4.292530 6.103281 10.479977 6.354942 11.330441 0.000000 4.598322 2.905514 6.612478 1.479797 7.120087 7.226360 4.614662 3.113179 5.701227 2.483331 5.962262 4.855726 6.279968 3.619925 4.127215 4.476476 4.913529 5.185776 4.277359 7.029055 6.141472 8.274582 6.396538 6.368950 0.000000 4.550126 6.405303 2.553352 8.294004 4.076965 12.699615 3.416415 7.760172 2.139113 8.559868 2.200275 10.563021 1.093952 9.932339 3.913304 8.536914 3.449957 9.912782 5.808167 2.820329 12.051171 2.662657 12.897824 3.758330 7.235512 0.000000 6.874787 4.547653 9.494469 2.539849 10.409165 4.078287 7.439370 3.418929 8.753126 2.136921 9.289919 2.200515 9.578662 1.093953 7.032356 3.910251 8.052529 3.448715 5.854670 10.429041 2.821169 11.774190 2.663359 9.100054 3.792974 10.595248 0.000000 2.759640 2.502987 4.672649 4.332099 4.886653 7.962414 2.179922 3.384475 3.455938 4.157566 3.443455 5.876692 3.913238 5.354380 1.093668 4.133976 2.169138 5.338813 2.605136 4.682640 7.300193 6.027377 8.158424 5.191073 3.523060 5.006514 6.094361 0.000000 3.976652 2.765839 6.724892 4.686069 8.864476 4.875015 4.869189 2.189028 6.185643 3.462152 7.236426 3.437290 7.230855 3.911405 4.867883 1.094575 6.153175 2.160692 2.560712 8.586119 4.672854 9.798644 6.019236 6.752740 5.208481 8.209577 5.004819 4.121929 0.000000 4.671858 4.961576 5.331356 6.241489 2.474155 10.097721 3.443898 5.821097 3.933042 6.355459 2.164433 8.090865 3.426876 7.485458 2.182907 6.555583 1.094447 7.654924 4.975197 2.682757 9.424017 4.199852 10.149940 6.237548 5.035021 4.349005 8.058866 2.517057 6.508446 0.000000 6.377478 4.667167 9.179125 5.331114 10.818996 2.473292 7.235295 3.449794 8.602160 3.934314 9.451995 2.163348 9.595875 3.425946 7.032538 2.183348 8.231632 1.094433 4.954093 10.719808 2.680981 12.033782 4.198204 9.089967 6.262053 10.611823 4.348075 6.107691 2.504328 8.374361 0.000000 2.029344 2.122192 4.628807 4.765228 8.153381 6.917953 3.319051 2.751879 4.401834 4.068307 6.087088 5.120939 5.674320 5.062576 3.969338 2.843852 5.350401 4.158946 1.103371 7.566816 6.510861 8.546676 7.661619 4.472917 4.998449 6.522395 6.044712 3.703007 2.368708 6.061930 4.700962 0.000000 2.106132 2.124888 4.654968 4.859398 6.759901 7.038896 2.654540 2.797799 3.948342 4.143829 4.965091 5.233059 4.916956 5.168920 2.734630 2.885304 4.020609 4.241849 1.109882 6.347367 6.639007 7.490654 7.804954 5.009995 4.718727 5.896409 6.160527 2.317843 2.351263 4.572792 4.776952 1.833810 0.000000 7.666596 8.960336 6.278258 10.352663 2.529546 14.747654 6.281852 10.127643 5.494038 10.718573 3.515539 12.673368 4.084855 11.985933 5.934192 10.912383 4.664936 12.156801 8.624077 2.151961 14.070713 1.100294 14.787058 7.446092 9.014406 3.754064 12.517523 6.831989 10.682761 4.750626 12.852371 9.549129 8.403252 0.000000 6.620623 8.066203 4.931887 9.450934 3.154044 14.215186 5.312273 9.341933 4.319436 9.915909 2.912449 12.026994 2.977720 11.259114 5.274750 10.237188 4.246412 11.539749 7.750867 2.181989 13.478123 1.106156 14.172464 5.938146 8.156099 2.444820 11.779807 6.276113 10.042617 4.675546 12.300624 8.610978 7.746665 1.796945 0.000000 6.568982 8.207125 4.884003 10.001961 3.165660 14.153662 5.280227 9.449810 4.299666 10.229796 2.899083 12.116025 2.965977 11.536170 5.254232 10.130454 4.232570 11.448136 7.622987 2.182890 13.554475 1.105901 14.404763 6.182948 8.800581 2.441159 12.183891 6.264063 9.765107 4.669926 12.082876 8.436099 7.422873 1.798141 1.782323 0.000000 9.920384 7.663619 12.711621 6.266745 13.555921 2.529413 10.630081 6.287300 12.017699 5.493511 12.559201 3.514569 12.894917 4.085163 10.198226 5.932117 11.234372 4.663521 8.651025 13.681978 2.152091 15.094818 1.100320 12.360404 7.489693 13.945089 3.754766 9.165955 6.822413 11.137371 4.749073 8.577349 8.728569 15.807820 15.230066 15.423859 0.000000 8.836505 6.568312 11.541246 4.868562 12.762335 3.165772 9.586154 5.285489 10.917016 4.296628 11.610184 2.898448 11.840591 2.963347 9.272953 5.251888 10.358521 4.232061 7.687320 12.785211 2.183088 14.136005 1.105897 11.053574 6.208337 12.853914 2.436538 8.310058 6.252998 10.367789 4.668943 7.613396 7.963788 14.895300 14.159980 14.492316 1.798126 0.000000 8.944608 6.616186 11.669259 4.922480 12.042556 3.154235 9.480033 5.315891 10.858063 4.320229 11.184967 2.911118 11.621317 2.980532 8.914916 5.271737 9.847966 4.243467 7.760534 12.230828 2.181903 13.660064 1.106168 11.385450 5.994412 12.678852 2.450425 7.876902 6.273477 9.678304 4.673079 7.894684 7.829044 14.325924 13.785090 14.069183 1.797127 1.782346 0.000000 3.852249 5.874160 2.056317 7.845690 8.004609 11.909241 4.117091 7.167913 3.338642 8.021847 5.664497 9.864551 4.331265 9.325839 5.490228 7.852201 6.133592 9.183454 5.147027 6.856166 11.310793 6.917008 12.190551 1.100143 7.421224 4.273860 10.024156 6.228288 7.503536 7.220294 9.836514 5.162642 5.850089 7.998012 6.458699 6.625116 13.200428 11.883631 12.305381 0.000000 3.449404 5.099980 2.133132 6.643842 7.032436 11.413709 3.423008 6.446139 2.763860 7.070170 4.789433 9.190558 3.644598 8.437391 4.599239 7.399182 5.168902 8.714158 4.775773 5.976622 10.661484 6.201991 11.383460 1.106756 6.032801 3.774979 9.013077 5.324817 7.270061 6.192499 9.517472 5.079077 5.544074 7.257333 5.636498 6.199459 12.441763 11.050418 11.370981 1.806516 0.000000 2.280933 4.101231 2.141758 6.140047 7.588051 10.129913 2.940940 5.368629 2.812100 6.231271 5.205405 8.057282 4.135114 7.522922 4.298357 6.089947 5.253816 7.410073 3.470696 6.603618 9.507374 7.060134 10.386367 1.101513 5.837628 4.529192 8.244717 4.820630 5.826480 6.290657 8.107715 3.504952 4.313882 8.152718 6.734829 6.916582 11.397681 10.102183 10.503340 1.810587 1.809789 0.000000 5.370962 3.884593 7.084822 2.053511 7.444003 7.998093 5.309873 4.131126 6.225923 3.340059 6.407542 5.660341 6.710154 4.321513 4.876544 5.506007 5.497119 6.140265 5.226202 7.363583 6.844674 8.526466 6.893912 6.735857 1.100260 7.583315 4.251061 4.419811 6.265393 5.596181 7.228269 5.914816 5.740050 9.222895 8.296407 9.142684 7.974131 6.593301 6.437094 7.764285 6.230890 6.299273 0.000000 3.594707 2.296348 5.511611 2.141531 6.515626 7.678430 3.572182 2.993273 4.623554 2.860837 5.091899 5.284545 5.272652 4.196332 3.250679 4.375568 4.138223 5.339479 3.495833 6.267837 6.684531 7.452508 7.128545 5.297953 1.100992 6.219708 4.576562 2.825878 4.914420 4.460393 6.382572 4.284385 4.021757 8.265216 7.312203 7.908271 8.224594 6.945865 6.826880 6.363021 4.996710 4.802626 1.809444 0.000000 5.009132 3.288798 7.057733 2.135407 6.709893 7.096074 4.843287 3.332853 5.988751 2.752309 5.857109 4.830451 6.408371 3.700654 4.045396 4.535525 4.667123 5.158529 4.574061 6.802220 6.050682 8.155384 6.313772 7.022830 1.107098 7.412920 3.877145 3.298752 5.256539 4.559586 6.185680 5.400702 4.761346 8.810284 8.162558 8.718025 7.374862 6.302867 5.773865 8.103860 6.742864 6.533147 1.805149 1.810256 0.000000 0.4381072 0.0798603 0.0745614 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= 279 280 281 281 281 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14162 LenP2D= 43313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.35244179907 -1185.31343264732 0.039009151747 -1185.61504453679 -0.301611889475 -1185.72104899363 -0.106004456838 -1185.77614046769 -0.055091474054 -1185.77947513571 -0.003334668023 -1185.77991739160 -0.000442255888 -1185.78002086567 -0.000103474071 -1185.78003561929 -0.000014753621 -1185.77988589522 0.000149724071 -1185.77988623734 -0.000000342118 -1185.77988656656 -0.000000329229 -1185.77988700593 -0.000000439367 -1185.77988705822 -0.000000052290 -1185.77988706063 -0.000000002413 -1185.77988706105 -0.000000000413 -1185.77988706109 -0.000000000040 -1185.77988706102 0.000000000064 -1185.77988706 18 1.182030226692e+03 -7.153685522936e+03 2.594008651664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 983040000 MDV= 92535471 LenX= 92535471 LenY= 92450930 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00743183e-01 1.42333327e-01 -8.27967347e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010881253 0.036612944 -0.008858471 0.026155569 -0.001196996 -0.017196272 0.024615123 0.022543031 -0.002919438 0.007401033 0.014684312 -0.034512431 -0.004178405 -0.022040745 0.023800839 -0.020283227 0.009240404 0.024262291 -0.005734957 -0.011586003 0.011372158 -0.008543506 0.006108427 0.014432772 0.004438452 -0.006796867 -0.004324237 -0.009607053 -0.009478117 0.000302595 0.003611658 0.000582831 -0.006332383 -0.001903768 -0.005150942 -0.004252702 0.001526595 0.006288106 -0.004586896 0.007936543 0.001497007 -0.005810082 0.003485244 -0.013726731 0.009607092 -0.017661387 0.000105274 0.010198805 -0.011385584 0.000735446 0.017165296 0.002821018 0.012988439 0.011483277 0.005334065 0.015684982 0.012660854 0.017373598 -0.012437521 -0.015816724 -0.013021422 -0.019488641 -0.011095691 -0.001544656 -0.002477851 0.004857662 -0.002184433 0.002841018 0.004138820 -0.012871025 0.006711218 -0.016120821 0.011442615 -0.011719812 0.003358307 0.002909725 -0.000260715 -0.003811654 -0.000530822 -0.003384862 -0.003135666 -0.004116762 0.003100226 0.004438258 0.003319063 0.005133722 0.001765704 0.003649831 -0.006630433 0.000427009 -0.006574479 -0.003209796 0.001393538 0.004310989 0.007582602 0.002039914 -0.007198807 -0.010421699 0.002128952 0.000585901 -0.003765281 0.002123791 -0.001098317 0.004091406 -0.008736034 0.004123400 0.006826606 -0.005071298 -0.003602559 -0.000137013 0.002522528 0.003314698 -0.000780223 -0.008843233 0.006553889 -0.005398105 -0.004415439 0.004589989 0.003528946 -0.002759439 -0.003061119 -0.008085275 -0.002557561 -0.009539973 -0.000736787 0.001118447 0.002373275 0.001674592 -0.004890333 0.005169511 0.000357318 0.008362211 -0.001518271 -0.010008440 0.002085686 0.036612944 0.010116316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.81750567515 -1185.81751298569 -0.000007310538 -1185.81751288606 0.000000099629 -1185.81751302221 -0.000000136146 -1185.81751302578 -0.000000003577 -1185.81751302769 -0.000000001902 -1185.81751302772 -0.000000000035 -1185.81751302778 -0.000000000054 -1185.81751303 8 1.180230768278e+03 -6.882044060592e+03 2.459520280837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 983040000 MDV= 92535471 LenX= 92535471 LenY= 92450930 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834136 -18.826999 -18.795330 -18.794581 -18.755431 -18.752412 -10.042034 -9.995510 -9.995401 -9.994511 -9.991638 -9.983429 -9.981557 -9.948872 -9.947920 -9.932033 -9.931764 -9.930094 -9.928013 -9.926967 -9.925263 -9.924433 -9.922420 -9.902768 -9.900369 -1.034270 -0.990226 -0.968603 -0.964306 -0.949867 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0.223008 0.232094 0.236057 0.242806 0.244724 0.246214 0.248554 0.249959 0.254884 0.259062 0.264213 0.268336 0.270351 0.274877 0.283966 0.294375 0.296906 0.299592 0.309828 0.314279 0.321054 0.328987 0.332015 0.332818 0.338359 0.340448 0.347518 0.353324 0.360058 0.367051 0.371482 0.375271 0.380124 0.390419 0.396449 0.398148 0.402302 0.410599 0.411766 0.417225 0.418290 0.425969 0.432425 0.436244 0.449317 0.451470 0.455822 0.460612 0.464880 0.473346 0.482348 0.491681 0.503382 0.511101 0.514113 0.528138 0.559656 0.569812 0.577657 0.588835 0.607519 0.615825 0.623174 0.627038 0.635904 0.641961 0.648287 0.677059 0.691538 0.719005 0.731849 0.738419 0.744209 0.750311 0.758931 0.781433 0.797550 0.813068 0.833174 0.837175 0.842821 0.854685 0.861557 0.873373 0.876917 0.886573 0.898066 0.902320 0.911913 0.924401 0.938604 0.945860 0.956639 0.961647 0.985023 1.001815 1.004899 1.025083 1.034715 1.045350 1.054100 1.056702 1.058525 1.062364 1.065668 1.090060 1.093957 1.101023 1.109793 1.118162 1.120666 1.127346 1.143019 1.161527 1.175178 1.204829 1.225006 1.233484 1.259498 1.261938 1.268742 1.303326 1.359295 1.366322 1.428368 1.458850 1.657788 1.658842 1.726882 1.732541 1.746461 1.829313 22.257855 22.263018 22.448321 22.486043 22.489273 22.511209 22.514215 22.547443 22.548247 22.593527 22.596397 22.608579 22.610880 22.647325 22.650423 22.711720 22.713187 22.768577 22.769603 41.521827 41.534476 41.536882 41.545856 41.547310 41.549730 29.115435 29.115322 29.117279 29.117203 29.117275 29.117298 15.959768 15.955895 15.956103 15.956915 15.956941 15.955503 15.955693 15.958526 15.958465 15.954151 15.953799 15.953691 15.953149 15.953681 15.953172 15.954119 15.954133 15.954624 15.954645 2.444533 2.571143 2.542844 2.625150 2.619662 2.618718 1.600618 1.601358 1.772770 1.695744 1.656906 1.729308 1.659345 1.557732 1.617861 1.666954 1.669437 1.660007 1.559517 1.575825 1.597349 1.686592 1.447442 1.704491 1.678791 1.390729 1.465323 1.592754 1.590743 1.555817 1.436707 1.508992 1.256912 1.230345 1.286159 1.280872 1.054708 1.049181 1.270757 1.285976 1.526869 1.527887 1.512958 1.498733 1.579269 1.324718 1.815922 1.777851 1.657904 1.429417 1.652839 1.617826 1.895854 1.696259 1.928242 1.877980 1.771549 1.746167 1.914140 1.913919 1.617361 1.642977 1.920603 1.963493 2.332429 2.303361 1.842142 1.858770 1.507978 1.506603 1.923602 1.931631 2.276063 2.041772 2.018254 2.085099 1.385690 1.580894 1.422321 1.304196 1.757074 1.733682 1.447059 1.401374 1.418612 1.658745 1.163209 1.175561 1.331514 1.277588 1.416009 1.798184 1.593873 1.740778 1.770047 1.630026 1.156368 1.604287 1.122776 1.247355 1.353555 1.470362 1.272573 1.194976 1.704016 2.037615 1.466989 1.462575 1.488722 1.288001 2.005382 1.413521 1.558221 1.704514 1.269905 1.213958 1.430311 1.679063 1.772505 1.420648 1.358369 1.424257 1.471317 1.797824 2.085791 1.955396 1.915373 1.963515 1.865410 1.522777 1.798419 1.322764 1.639204 1.424570 1.816363 1.909694 1.561353 1.734620 1.725884 1.815393 2.185382 1.869637 2.112023 2.015611 2.444207 1.879726 1.950673 2.015484 2.024296 2.214457 2.258125 1.830503 2.265270 2.402220 1.900112 1.834137 1.894998 2.050603 1.997611 1.716328 2.093440 1.769120 2.160357 2.224550 2.377006 2.519152 2.736713 2.897106 2.872849 2.397640 2.440620 2.195556 2.378350 2.304852 2.156121 2.470125 2.324907 2.439638 2.371760 2.446528 2.517390 2.628259 2.597563 2.643334 2.644474 2.583913 2.586554 2.734024 2.642199 2.797064 2.718222 2.710621 2.783183 2.936701 2.875545 2.858053 2.861550 2.854738 2.722936 2.864129 2.900928 2.819653 2.897379 2.880690 2.917869 2.820418 2.802677 2.771964 2.663743 2.811449 2.537366 2.769285 2.651161 2.859078 2.786826 2.729526 2.795491 2.807809 2.782708 2.958414 2.815762 2.816664 2.721064 2.826014 2.828940 2.847201 2.882946 2.821945 2.776092 2.968165 2.756635 2.789216 2.941567 2.985696 5.112606 5.113729 5.427279 5.405018 5.476223 5.337506 57.410159 57.410649 57.389230 57.413581 57.413681 57.391313 57.391592 57.407039 57.407395 57.407927 57.407835 57.392978 57.393208 57.384837 57.384916 57.399750 57.399715 57.382916 57.383663 105.840811 105.844084 105.844201 105.842897 105.843249 105.842325 1.180230768278D+03 PT13445.400S Tue Jan 9 09:59:04 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 44 45 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244046 -0.240079 -0.267309 -0.275056 -0.215863 -0.220159 0.266717 0.230810 0.218267 0.231570 0.411960 0.409147 -0.497481 -0.487687 -0.352563 -0.334105 -0.418262 -0.425841 -0.279409 0.086894 0.095938 -0.797904 -0.799516 -0.533981 -0.535048 0.277608 0.275195 0.245952 0.255974 0.285816 0.284755 0.254850 0.223889 0.267932 0.231662 0.242720 0.267877 0.239226 0.234895 0.229914 0.206724 0.260847 0.227431 0.238089 0.221651 0.00000 -18.75241 -10.04203 -9.99551 -9.99540 -9.99451 -9.99164 -9.98343 -9.98156 -9.94887 -9.94792 -9.93203 -9.93176 -9.93009 -9.92801 -9.92697 -9.92526 -9.92443 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8957 1.7108 -2.5996 3.6439 -168.4218 -149.7725 -148.9268 17.8459 2.3873 4.9127 -12.7148 5.9345 6.7802 17.8459 2.3873 4.9127 251.2531 114.1256 26.0684 -82.8587 10.1646 -150.6660 48.3369 42.7744 -19.2854 4.6022 -16049.2628 -2186.0981 -1116.9769 508.2695 924.0228 164.6824 131.0928 137.6634 115.5524 -3212.6830 -3044.1263 -493.9959 147.4230 -90.9281 16.3346 0 -1185.817513 7.256E-9 7.555E-6 -9.4531119,4.4121628,5.0409491,13.2679863,1.7748644,3.6524463 C01 [X(C19H20O6)] 0.7458122 0.6730668 -1.0227648 @ 0.000003213 0.000005825 -0.000009155 0.000013057 0.000001932 0.000004937 -0.000014346 -0.000019726 -0.000021514 0.000021529 0.000025561 -0.000001930 0.000000896 0.000002821 0.000002914 0.000001632 0.000001380 -0.000002972 0.000017696 0.000005339 -0.000006303 -0.000015013 -0.000001950 -0.000010952 -0.000018284 0.000024184 -0.000001289 -0.000007426 -0.000014719 0.000003939 0.000004476 0.000011942 -0.000004952 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-0.000001567 0.000000552 0.000002898 0.000000330 -0.000001716 -0.000006415 -0.000003464 -0.000002439 -0.000003634 0.000000304 0.000000227 -0.000005952 -0.000000171 -0.000007855 0.000003786 0.000002402 0.000001944 -0.000001405 0.000005404 0.000001878 0.000004939 324.1996999999998 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226360 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;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-31462.inp" -scrdir="/scratch/" chk=000226360-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 000226360 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000037 0.077981 0.025785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.018747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.4754812244 290 680 290 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 324.1996999999998 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342640 0.000000 2.839502 5.069157 0.000000 4.951358 2.854543 7.285781 0.000000 6.480293 7.245383 6.081280 8.455931 0.000000 8.503473 6.476818 11.340797 6.075864 12.564962 0.000000 1.416352 3.048327 2.500032 5.354642 5.080669 9.309507 0.000000 3.651781 1.406357 6.443267 2.506806 8.228328 5.087605 4.383672 0.000000 2.412767 4.384031 1.402370 6.539863 4.873519 10.708582 1.427378 5.756822 0.000000 4.743080 2.412341 7.390143 1.401754 8.734332 4.874997 5.330858 1.430551 6.656479 0.000000 4.250905 5.467049 3.714548 7.147672 2.407168 11.400747 2.837202 6.661707 2.466738 7.363127 0.000000 6.445006 4.248167 9.263764 3.710523 10.557217 2.407139 7.192686 2.844023 8.585890 2.468235 9.294879 0.000000 3.705592 5.414243 2.396364 7.331131 3.699292 11.654851 2.441930 6.742133 1.409773 7.545167 1.418357 9.521601 0.000000 6.029342 3.702553 8.743184 2.388736 9.898920 3.700356 6.666556 2.445456 8.020215 1.408856 8.660317 1.418921 8.903072 0.000000 2.496813 3.107471 3.774840 5.060469 4.236820 8.974214 1.415858 4.231202 2.465334 5.036845 2.454380 6.867892 2.819953 6.309830 0.000000 4.288483 2.491188 7.122825 3.778157 8.986127 4.236318 5.130112 1.418940 6.506497 2.465123 7.447152 2.452979 7.522728 2.816912 5.001713 0.000000 3.764551 4.456660 4.237850 6.063230 2.831289 10.099287 2.443966 5.511232 2.838884 6.178932 1.419760 8.022103 2.443452 7.415280 1.405739 6.280213 0.000000 5.685313 3.760382 8.521812 4.237831 10.119021 2.830988 6.510622 2.450356 7.898488 2.840129 8.731307 1.418833 8.884593 2.442246 6.283785 1.405561 7.499736 0.000000 1.429335 1.473464 4.242824 4.324350 7.114475 7.116609 2.446848 2.466658 3.712024 3.758971 5.126032 5.144298 4.871908 4.909053 2.900808 2.885486 4.294650 4.288762 0.000000 5.752795 6.866141 4.954555 8.320728 1.267107 12.599226 4.338941 7.996075 3.855329 8.606793 1.502296 10.524348 2.560355 9.862733 3.814534 8.777709 2.514182 10.010311 6.588862 0.000000 7.927755 5.749133 10.752642 4.947057 11.886855 1.267480 8.682983 4.344810 10.080948 3.855674 10.732834 1.501324 11.003373 2.560801 8.317529 3.812529 9.429642 2.512631 6.604603 11.923323 0.000000 6.635133 8.042158 5.178837 9.562599 2.428889 13.983590 5.271479 9.259703 4.413058 9.904212 2.607216 11.882908 3.003759 11.205593 5.061381 10.049371 3.897734 11.332061 7.652471 1.525162 13.310068 0.000000 8.916165 6.632287 11.686134 5.167450 12.566077 2.429036 9.602673 5.276619 10.981100 4.412412 11.529901 2.606234 11.852566 3.004042 9.177572 5.059017 10.220062 3.896152 7.683068 12.663558 1.525300 14.062968 0.000000 2.940164 4.916379 1.480805 6.866477 7.187175 11.127528 3.121894 6.254908 2.472506 7.075571 4.824302 9.010262 3.590156 8.414016 4.469732 7.030556 5.164051 8.378456 4.292529 6.103281 10.479977 6.354942 11.330442 0.000000 4.598322 2.905514 6.612478 1.479797 7.120088 7.226359 4.614662 3.113178 5.701227 2.483331 5.962263 4.855726 6.279969 3.619923 4.127215 4.476476 4.913528 5.185775 4.277359 7.029056 6.141472 8.274582 6.396538 6.368950 0.000000 4.550125 6.405303 2.553351 8.294004 4.076965 12.699614 3.416415 7.760171 2.139113 8.559868 2.200275 10.563020 1.093952 9.932338 3.913303 8.536914 3.449957 9.912781 5.808167 2.820329 12.051171 2.662657 12.897824 3.758330 7.235511 0.000000 6.874788 4.547653 9.494470 2.539849 10.409165 4.078287 7.439370 3.418929 8.753127 2.136921 9.289920 2.200515 9.578662 1.093954 7.032356 3.910251 8.052528 3.448715 5.854670 10.429042 2.821170 11.774190 2.663360 9.100053 3.792973 10.595247 0.000000 2.759640 2.502988 4.672649 4.332100 4.886654 7.962414 2.179922 3.384474 3.455938 4.157566 3.443455 5.876691 3.913238 5.354380 1.093668 4.133976 2.169137 5.338813 2.605136 4.682641 7.300193 6.027377 8.158424 5.191073 3.523060 5.006514 6.094362 0.000000 3.976652 2.765839 6.724892 4.686069 8.864476 4.875015 4.869189 2.189028 6.185643 3.462152 7.236426 3.437290 7.230854 3.911405 4.867882 1.094575 6.153174 2.160693 2.560712 8.586119 4.672854 9.798644 6.019237 6.752740 5.208481 8.209576 5.004819 4.121928 0.000000 4.671858 4.961576 5.331355 6.241489 2.474156 10.097721 3.443898 5.821097 3.933043 6.355459 2.164433 8.090864 3.426876 7.485458 2.182907 6.555583 1.094447 7.654924 4.975198 2.682757 9.424017 4.199852 10.149940 6.237547 5.035021 4.349005 8.058866 2.517057 6.508446 0.000000 6.377478 4.667168 9.179125 5.331115 10.818997 2.473292 7.235295 3.449795 8.602160 3.934314 9.451995 2.163348 9.595875 3.425947 7.032538 2.183348 8.231632 1.094433 4.954093 10.719809 2.680981 12.033782 4.198205 9.089967 6.262053 10.611823 4.348076 6.107691 2.504329 8.374362 0.000000 2.029345 2.122192 4.628807 4.765228 8.153382 6.917953 3.319051 2.751879 4.401835 4.068307 6.087089 5.120939 5.674320 5.062575 3.969338 2.843851 5.350401 4.158946 1.103371 7.566817 6.510861 8.546677 7.661619 4.472916 4.998448 6.522395 6.044712 3.703007 2.368708 6.061931 4.700963 0.000000 2.106132 2.124888 4.654969 4.859398 6.759902 7.038895 2.654540 2.797799 3.948343 4.143829 4.965091 5.233059 4.916957 5.168919 2.734630 2.885304 4.020609 4.241849 1.109883 6.347368 6.639007 7.490655 7.804955 5.009994 4.718727 5.896409 6.160527 2.317844 2.351262 4.572793 4.776952 1.833810 0.000000 7.666596 8.960337 6.278258 10.352663 2.529546 14.747653 6.281852 10.127643 5.494038 10.718573 3.515539 12.673367 4.084854 11.985932 5.934193 10.912383 4.664937 12.156801 8.624078 2.151961 14.070714 1.100293 14.787059 7.446092 9.014406 3.754065 12.517523 6.831989 10.682761 4.750626 12.852371 9.549130 8.403253 0.000000 6.620623 8.066203 4.931887 9.450934 3.154043 14.215186 5.312273 9.341932 4.319436 9.915909 2.912450 12.026993 2.977721 11.259113 5.274750 10.237188 4.246413 11.539749 7.750867 2.181989 13.478124 1.106157 14.172464 5.938146 8.156099 2.444820 11.779806 6.276113 10.042616 4.675546 12.300625 8.610979 7.746665 1.796945 0.000000 6.568982 8.207126 4.884003 10.001961 3.165660 14.153662 5.280228 9.449810 4.299667 10.229796 2.899083 12.116025 2.965977 11.536170 5.254233 10.130454 4.232571 11.448137 7.622988 2.182889 13.554475 1.105901 14.404764 6.182948 8.800581 2.441159 12.183891 6.264063 9.765107 4.669926 12.082876 8.436100 7.422874 1.798141 1.782323 0.000000 9.920386 7.663620 12.711622 6.266745 13.555922 2.529413 10.630081 6.287301 12.017699 5.493511 12.559201 3.514570 12.894917 4.085164 10.198226 5.932118 11.234372 4.663521 8.651025 13.681979 2.152091 15.094818 1.100320 12.360404 7.489693 13.945089 3.754766 9.165955 6.822414 11.137371 4.749074 8.577349 8.728569 15.807821 15.230066 15.423860 0.000000 8.836505 6.568311 11.541246 4.868562 12.762335 3.165771 9.586154 5.285489 10.917016 4.296627 11.610184 2.898448 11.840590 2.963347 9.272952 5.251888 10.358520 4.232060 7.687320 12.785211 2.183088 14.136005 1.105898 11.053574 6.208336 12.853913 2.436538 8.310058 6.252998 10.367789 4.668943 7.613396 7.963787 14.895299 14.159979 14.492316 1.798126 0.000000 8.944609 6.616186 11.669259 4.922481 12.042557 3.154234 9.480033 5.315891 10.858063 4.320228 11.184968 2.911118 11.621316 2.980533 8.914916 5.271737 9.847965 4.243466 7.760533 12.230829 2.181902 13.660064 1.106167 11.385449 5.994411 12.678851 2.450426 7.876902 6.273477 9.678304 4.673079 7.894683 7.829043 14.325924 13.785090 14.069183 1.797127 1.782346 0.000000 3.852249 5.874159 2.056317 7.845690 8.004610 11.909240 4.117091 7.167912 3.338642 8.021847 5.664497 9.864551 4.331265 9.325839 5.490227 7.852201 6.133592 9.183454 5.147026 6.856167 11.310793 6.917009 12.190552 1.100143 7.421224 4.273860 10.024155 6.228288 7.503535 7.220294 9.836514 5.162642 5.850088 7.998012 6.458699 6.625117 13.200429 11.883630 12.305380 0.000000 3.449404 5.099981 2.133133 6.643842 7.032436 11.413709 3.423008 6.446139 2.763860 7.070170 4.789433 9.190559 3.644598 8.437391 4.599239 7.399183 5.168902 8.714158 4.775773 5.976622 10.661485 6.201991 11.383461 1.106757 6.032802 3.774978 9.013077 5.324818 7.270061 6.192499 9.517473 5.079078 5.544075 7.257332 5.636497 6.199459 12.441764 11.050418 11.370981 1.806516 0.000000 2.280933 4.101230 2.141759 6.140047 7.588052 10.129913 2.940940 5.368629 2.812100 6.231271 5.205406 8.057281 4.135115 7.522921 4.298357 6.089947 5.253816 7.410073 3.470696 6.603618 9.507374 7.060134 10.386367 1.101513 5.837628 4.529192 8.244717 4.820630 5.826480 6.290658 8.107715 3.504952 4.313882 8.152719 6.734830 6.916582 11.397681 10.102183 10.503340 1.810587 1.809789 0.000000 5.370962 3.884593 7.084822 2.053510 7.444003 7.998092 5.309872 4.131126 6.225923 3.340059 6.407541 5.660341 6.710154 4.321512 4.876543 5.506007 5.497118 6.140265 5.226201 7.363582 6.844675 8.526465 6.893912 6.735856 1.100260 7.583314 4.251061 4.419810 6.265392 5.596180 7.228269 5.914816 5.740050 9.222894 8.296406 9.142683 7.974132 6.593301 6.437094 7.764284 6.230890 6.299272 0.000000 3.594707 2.296348 5.511611 2.141531 6.515626 7.678429 3.572181 2.993273 4.623554 2.860838 5.091899 5.284545 5.272652 4.196332 3.250678 4.375568 4.138223 5.339480 3.495833 6.267838 6.684531 7.452507 7.128546 5.297952 1.100993 6.219707 4.576562 2.825878 4.914420 4.460393 6.382573 4.284385 4.021757 8.265215 7.312202 7.908271 8.224595 6.945865 6.826881 6.363020 4.996710 4.802625 1.809443 0.000000 5.009132 3.288798 7.057733 2.135408 6.709893 7.096074 4.843286 3.332853 5.988751 2.752310 5.857109 4.830451 6.408371 3.700654 4.045396 4.535526 4.667123 5.158529 4.574061 6.802220 6.050683 8.155384 6.313773 7.022829 1.107098 7.412919 3.877146 3.298752 5.256538 4.559585 6.185680 5.400702 4.761346 8.810283 8.162557 8.718025 7.374863 6.302867 5.773866 8.103859 6.742864 6.533147 1.805149 1.810256 0.000000 C19H20O6 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 0 324.1996999999998 AuxInfo=1/0/N:22,23,24,25,17,18,15,16,13,14,19,20,21,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:45OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;;s9s11;s10s12;s7;s8;s11s15;s12s16;s1s2;s5s11;s6s12;s20;s21;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381072 0.0798603 0.0745614 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= 18145 NPrTT= 93250 LenC2= 14162 LenP2D= 43313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.39670885328 -1184.78142932910 0.615279524181 -1183.32158621128 1.459843117815 -1185.59469081339 -2.273104602104 -1185.79167117721 -0.196980363820 -1185.80458325612 -0.012912078914 -1185.81656592726 -0.011982671144 -1185.81729514944 -0.000729222179 -1185.81739343077 -0.000098281328 -1185.81741354120 -0.000020110430 -1185.81742009379 -0.000006552591 -1185.81742349538 -0.000003401587 -1185.81747197089 -0.000048475516 -1185.81747060498 0.000001365918 -1185.81747256827 -0.000001963296 -1185.81747255908 0.000000009187 -1185.81747261980 -0.000000060720 -1185.81747262445 -0.000000004640 -1185.81747262466 -0.000000000214 -1185.81747262469 -0.000000000030 -1185.81747262471 -0.000000000025 -1185.81747262 21 1.180230861407e+03 -6.882043896918e+03 2.459520081662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564503. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 7.37D+02 1.15D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.19D+02 1.97D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 7.95D-01 6.16D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.96D-04 2.01D-03. 101 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 5.11D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 5.99D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.26D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 652 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.822 4.849 213.121 -20.966 -6.880 171.082 580.376 2.578 430.231 -63.396 -18.819 332.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4899.300S 2018-01-12T01:51:43.000+01:00 -18.83414 -18.82700 -18.79532 -18.79459 -18.75543 -18.75241 -10.04203 -9.99550 -9.99540 -9.99451 -9.99164 -9.98343 -9.98156 -9.94887 -9.94793 -9.93204 -9.93176 -9.93009 -9.92802 -9.92698 -9.92527 -9.92443 -9.92243 -9.90277 -9.90037 -1.03427 -0.99023 -0.96860 -0.96431 -0.94987 -0.94677 -0.80168 -0.79653 -0.73053 -0.71261 -0.70620 -0.70360 -0.68489 -0.66890 -0.65790 -0.63720 -0.63159 -0.59650 -0.57431 -0.56750 -0.56281 -0.51721 -0.51390 -0.50692 -0.50560 -0.47967 -0.45815 -0.45032 -0.44658 -0.44530 -0.43247 -0.43142 -0.41653 -0.41444 -0.41163 -0.40991 -0.40067 -0.39833 -0.39516 -0.39192 -0.38456 -0.38233 -0.37072 -0.36842 -0.36580 -0.35998 -0.34300 -0.34209 -0.33794 -0.33708 -0.33204 -0.32801 -0.32445 -0.32048 -0.30872 -0.30373 -0.29415 -0.28983 -0.26088 -0.25893 -0.23876 -0.23380 -0.21225 -0.20653 -0.20471 -0.20183 -0.09874 -0.09503 -0.05620 -0.05384 -0.01457 -0.00890 0.01229 0.01568 0.04659 0.04949 0.06278 0.07538 0.08561 0.09073 0.09319 0.09683 0.10507 0.10749 0.11489 0.11675 0.12526 0.13021 0.13120 0.13572 0.14094 0.14942 0.15208 0.15604 0.16067 0.16453 0.16774 0.16936 0.17024 0.17330 0.17574 0.17663 0.18586 0.19067 0.19809 0.20439 0.21381 0.21778 0.22300 0.23208 0.23606 0.24278 0.24471 0.24622 0.24854 0.24993 0.25488 0.25905 0.26420 0.26827 0.27034 0.27488 0.28396 0.29435 0.29690 0.29959 0.30984 0.31427 0.32106 0.32892 0.33202 0.33278 0.33837 0.34044 0.34750 0.35334 0.36008 0.36707 0.37152 0.37524 0.38012 0.39041 0.39640 0.39815 0.40230 0.41062 0.41182 0.41724 0.41831 0.42597 0.43241 0.43628 0.44932 0.45147 0.45581 0.46064 0.46490 0.47334 0.48235 0.49170 0.50340 0.51116 0.51413 0.52816 0.55966 0.56984 0.57767 0.58883 0.60755 0.61582 0.62316 0.62704 0.63596 0.64198 0.64831 0.67708 0.69158 0.71902 0.73184 0.73841 0.74421 0.75030 0.75894 0.78143 0.79756 0.81309 0.83317 0.83718 0.84283 0.85470 0.86156 0.87336 0.87691 0.88658 0.89804 0.90233 0.91191 0.92437 0.93861 0.94585 0.95663 0.96163 0.98501 1.00183 1.00489 1.02508 1.03470 1.04532 1.05410 1.05671 1.05852 1.06236 1.06566 1.09006 1.09396 1.10102 1.10980 1.11817 1.12066 1.12732 1.14300 1.16154 1.17519 1.20480 1.22504 1.23347 1.25949 1.26193 1.26874 1.30335 1.35928 1.36632 1.42838 1.45883 1.65779 1.65884 1.72688 1.73256 1.74646 1.82931 22.25785 22.26302 22.44832 22.48604 22.48927 22.51121 22.51421 22.54744 22.54825 22.59352 22.59640 22.60858 22.61088 22.64733 22.65042 22.71171 22.71318 22.76857 22.76960 41.52183 41.53448 41.53688 41.54586 41.54731 41.54972 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 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.254706 -0.279207 -0.287710 -0.288337 -0.227195 -0.229199 0.225952 0.251539 0.194661 0.205052 0.349297 0.348952 -0.461537 -0.464257 -0.313169 -0.320548 -0.400309 -0.399730 -0.272814 0.116953 0.118015 -0.788266 -0.788440 -0.519368 -0.519177 0.269099 0.268674 0.269747 0.245835 0.281347 0.280545 0.258629 0.224402 0.261948 0.238297 0.240830 0.261339 0.240171 0.238342 0.235451 0.216804 0.259132 0.235611 0.265399 0.211945 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 C C C C C C C C C C C C C C C C C C C -0.254706 -0.279207 -0.287710 -0.288337 -0.227195 -0.229199 0.225952 0.251539 0.194661 0.205052 0.349297 0.348952 -0.192437 -0.195583 -0.043422 -0.074713 -0.118962 -0.119186 0.210217 0.116953 0.118015 -0.047190 -0.048588 0.192019 0.193778 0.00000 -7.82950557e-01 8.68174711e-01 8.29392830e-01 3.61821564e+02 4.84878634e+00 2.13120566e+02 -2.09655700e+01 -6.88010064e+00 1.71081618e+02 -7.9417 -5.4339 -3.5364 -0.0011 -0.0006 0.0002 8.4425 15.3144 21.7695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0473 15.2531 21.7648 47.7589 53.0218 54.4785 65.3746 73.1217 81.7554 108.3554 126.0676 128.1686 133.4277 145.3064 152.2416 161.6811 163.9770 166.7638 200.4498 200.7229 235.3718 272.8831 292.4762 304.9494 323.4726 338.6323 349.5779 359.5672 385.7622 393.3878 440.4677 457.2207 465.6367 489.6081 510.0660 521.6099 530.0537 573.1689 576.3445 590.4554 615.8297 649.7353 652.7950 663.5319 675.0523 712.9873 732.6687 738.6929 763.2517 817.2601 833.3023 850.7189 852.0440 898.1661 898.4986 916.0714 948.2837 948.7941 966.8651 972.2091 982.1003 984.1038 1025.7087 1026.0390 1032.6177 1066.1185 1074.1237 1092.3699 1107.3582 1109.4349 1111.1721 1122.2227 1153.2016 1155.5209 1168.8007 1186.4483 1219.7185 1228.6343 1238.4157 1256.4160 1263.5033 1293.3576 1297.9021 1366.3191 1368.6434 1373.0168 1381.5994 1383.8966 1394.3193 1398.5980 1437.9833 1438.7713 1447.4611 1449.1897 1456.7928 1457.3671 1461.6071 1462.0192 1472.1700 1477.6939 1480.5880 1488.4323 1494.8044 1561.0512 1564.9689 1594.3534 1598.2315 1610.1195 1611.9523 2964.2412 2979.7936 2981.9073 2985.4643 2985.5084 3069.6988 3069.8947 3076.2421 3090.5130 3091.8420 3125.6721 3125.9682 3132.5499 3132.9111 3145.9031 3153.1752 3165.7246 3167.3932 3169.0085 3172.0524 5.6102 4.8442 4.8627 2.2265 3.8047 3.8306 2.3244 5.7913 5.1471 5.5050 3.1192 1.7269 2.4012 1.1305 3.4791 1.1255 3.0428 2.5957 3.5684 3.0129 3.0505 4.1101 3.5338 6.1383 6.8927 5.4324 5.2007 5.1870 4.4803 4.7517 3.9724 3.7741 3.5382 4.2219 4.7958 3.5872 3.9031 5.2178 5.0211 4.5801 4.5658 3.2557 3.3503 4.9731 5.9399 5.3757 3.6174 3.6096 6.4724 1.4080 1.3986 6.5782 6.3693 1.4952 1.5073 9.3668 2.2375 2.1976 1.3337 1.3355 4.7541 4.8393 1.8384 1.8367 6.1663 2.1937 2.0208 1.5412 1.2702 2.1652 1.3356 2.0627 1.3502 1.3378 1.6494 2.1369 2.0266 1.4753 1.5649 1.9973 1.9755 2.5799 2.9525 1.6406 1.3598 1.7297 4.5818 1.8582 3.4330 3.1302 1.3200 1.3153 1.0942 1.0977 1.0626 1.0611 1.0500 1.0497 1.1589 1.0600 1.0551 2.8556 2.4986 7.3575 7.4696 7.1643 7.3511 7.3780 7.0742 1.0601 1.0351 1.0339 1.0376 1.0375 1.0968 1.0968 1.1048 1.0986 1.0970 1.0993 1.0992 1.1048 1.1046 1.0878 1.0877 1.0920 1.0914 1.0953 1.0962 0.0002 0.0007 0.0014 0.0030 0.0063 0.0067 0.0059 0.0182 0.0203 0.0381 0.0292 0.0167 0.0252 0.0141 0.0475 0.0173 0.0482 0.0425 0.0845 0.0715 0.0996 0.1803 0.1781 0.3363 0.4249 0.3670 0.3745 0.3951 0.3928 0.4333 0.4541 0.4649 0.4520 0.5963 0.7351 0.5750 0.6461 1.0100 0.9827 0.9408 1.0202 0.8098 0.8412 1.2900 1.5948 1.6101 1.1441 1.1605 2.2215 0.5541 0.5722 2.8050 2.7244 0.7107 0.7170 4.6313 1.1854 1.1656 0.7346 0.7437 2.7016 2.7613 1.1396 1.1393 3.8740 1.4691 1.3737 1.0836 0.9177 1.5702 0.9716 1.5305 1.0579 1.0525 1.3275 1.7723 1.7764 1.3121 1.4140 1.8577 1.8582 2.5427 2.9303 1.8045 1.5007 1.9212 5.1529 2.0968 3.9324 3.6075 1.6082 1.6042 1.3507 1.3583 1.3286 1.3278 1.3217 1.3220 1.4798 1.3638 1.3627 3.7274 3.2893 10.5636 10.7785 10.7298 11.0632 11.2695 10.8301 5.4881 5.4150 5.4167 5.4488 5.4485 6.0894 6.0900 6.1597 6.1821 6.1786 6.3276 6.3283 6.3874 6.3878 6.3432 6.3719 6.4482 6.4512 6.4806 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