Gaussian 09 GINC-KIMIK2063 CBGUSER 000226357 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 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5079.inp" -scrdir="/scratch/" chk=000226357.chk nprocshared=4 mem=3800MB #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 000226357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 7 31 8 32 15 21 16 22 19 39 20 40 8 9 25 10 26 11 13 12 14 15 27 16 28 17 29 18 30 19 20 19 33 20 34 23 35 36 24 37 38 41 42 43 44 45 46 1.4375 0.9725 1.4308 0.9723 1.3624 1.4261 1.3624 1.4261 1.3622 0.9726 1.3622 0.973 1.5517 1.4913 1.0971 1.5127 1.0972 1.3947 1.3949 1.3844 1.3843 1.3947 1.0858 1.3947 1.086 1.3948 1.0869 1.3947 1.086 1.3949 1.3948 1.3949 1.0867 1.3949 1.0867 1.5139 1.0957 1.0972 1.5138 1.0959 1.0948 1.0937 1.095 1.095 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 15 16 19 20 1 1 1 8 8 9 2 2 2 7 7 10 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 3 3 11 4 4 12 13 13 19 14 14 20 5 5 15 6 6 16 3 3 3 23 23 35 4 4 4 24 24 37 21 21 21 41 41 42 22 22 22 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 32 21 22 39 40 8 9 25 9 25 25 7 10 26 10 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 19 19 12 20 20 19 33 33 20 34 34 15 17 17 16 18 18 23 35 36 35 36 36 24 37 38 37 38 38 41 42 43 42 43 43 44 45 46 45 46 46 107.3538 107.3835 117.0192 117.0243 109.0051 108.3073 108.3989 108.1465 106.8056 114.3894 109.5728 109.2458 109.9332 107.3471 107.0845 113.2538 109.9337 109.0746 120.0134 119.9886 119.998 119.24 119.2346 121.5254 120.0094 119.2992 120.6705 119.2328 121.2559 119.4992 120.0015 120.7471 119.2513 119.2418 121.3136 119.4446 119.4663 120.5411 119.9926 119.4567 120.5413 120.002 119.9931 119.2405 120.7664 119.9935 119.643 120.3635 120.551 119.4437 120.0053 120.5571 119.4384 120.0045 109.0048 109.1537 112.038 109.7853 107.1735 109.6512 109.0091 109.4399 110.9512 109.779 108.553 109.0925 110.9928 110.6286 110.5909 108.8454 108.7917 106.875 110.9383 110.6216 110.6049 108.8363 108.8241 106.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 31 31 31 32 32 32 21 21 15 15 15 22 22 16 16 16 39 39 40 40 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 2 2 7 7 26 26 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 3 3 11 11 4 4 12 12 13 13 33 33 14 14 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 7 7 8 8 8 15 15 21 21 21 16 16 22 22 22 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 8 9 25 7 10 26 11 19 23 35 36 12 20 24 37 38 15 17 16 18 2 10 26 2 10 26 2 10 26 11 13 11 13 11 13 12 14 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 3 19 3 19 4 20 4 20 19 33 19 33 20 34 20 34 5 17 5 17 6 18 6 18 5 15 5 15 6 16 6 16 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 58.4452 -177.015 -59.5415 57.2653 -179.144 -62.1318 30.0058 -149.9499 149.3967 -90.6945 30.951 -60.0042 120.0514 179.3937 -60.531 59.904 -179.9488 0.0768 -0.1905 179.8301 -175.586 64.3453 -57.9445 63.6701 -56.3986 -178.6884 -59.3765 -179.4452 58.2651 -35.1618 144.8929 85.7219 -94.2235 -151.0551 28.9996 -35.1632 144.8891 86.369 -93.5787 -150.8641 29.1882 -179.9604 -1.6114 -0.0151 178.3339 179.9514 0.0784 0.006 -179.867 -179.9596 1.3146 -0.0131 -178.7389 179.9596 0.0411 0.0131 -179.9054 -179.9408 0.0151 1.7331 -178.311 -179.9372 0.0075 -1.1888 178.7559 0.003 -179.9599 179.8779 -0.085 -0.0075 -179.9719 179.9127 -0.0518 -0.0249 179.9494 -179.9803 -0.006 -0.0373 179.942 -179.9814 -0.0021 179.9716 -0.003 -0.0661 179.9593 179.9816 0.0021 -0.0541 179.9663 179.3652 -59.6953 58.5188 59.8476 -179.2128 -60.9987 -59.1807 61.7588 179.9729 179.6394 -59.4737 58.7792 59.7736 -179.3395 -61.0866 -59.3929 61.494 179.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15850 LenP2D= 49668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00429 0.00560 0.00588 0.00647 0.00714 0.01046 0.01221 0.01290 0.01631 0.01642 0.01873 0.02079 0.02125 0.02152 0.02157 0.02159 0.02160 0.02163 0.02167 0.02175 0.02180 0.02185 0.02201 0.02229 0.02253 0.02275 0.02332 0.02379 0.02481 0.03015 0.04964 0.05188 0.05390 0.05492 0.05532 0.05626 0.05697 0.05744 0.05791 0.05815 0.05839 0.06233 0.08155 0.08219 0.11124 0.11288 0.13709 0.13770 0.15334 0.15843 0.15960 0.15997 0.16000 0.16000 0.16000 0.16001 0.16008 0.16014 0.16031 0.16052 0.16100 0.16110 0.16474 0.16810 0.18261 0.18876 0.19874 0.21282 0.22079 0.22223 0.22427 0.23059 0.23411 0.23510 0.24549 0.24797 0.24820 0.24918 0.25024 0.25125 0.25453 0.26252 0.28641 0.30868 0.30980 0.31141 0.32453 0.33405 0.33706 0.33953 0.34047 0.34104 0.34124 0.34213 0.34241 0.34243 0.34272 0.34307 0.34408 0.34525 0.34643 0.35173 0.35190 0.35200 0.35274 0.35371 0.36344 0.38656 0.40222 0.40773 0.42186 0.42673 0.42921 0.43320 0.43832 0.45641 0.46295 0.46504 0.46643 0.47032 0.47195 0.48038 0.50731 0.51021 0.52087 0.52688 0.52776 0.52862 0.52912 0.53236 0.56721 RFO step: Lambda=-2.79221289D-08. 1 2 0.00095799 0.00000035 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.77640 1.87367 2.78018 1.87437 2.64239 2.79698 2.66601 2.79574 2.65642 1.87083 2.64440 1.88028 2.98963 2.86091 2.11062 2.85951 2.11050 2.67733 2.66447 2.68192 2.67013 2.66558 2.06302 2.65218 2.06407 2.67339 2.07057 2.67448 2.07192 2.69971 2.69469 2.66513 2.07523 2.65526 2.06697 2.88296 2.09630 2.09594 2.88241 2.09402 2.09457 2.08861 2.08486 2.08506 2.08808 2.08576 2.08508 1.90762 1.90507 2.04588 2.05384 1.91873 1.88274 1.91339 1.88581 1.91190 1.99596 1.85107 1.90474 1.91297 1.88334 1.91170 2.00226 1.84963 1.90283 2.09240 2.10460 2.08473 2.09130 2.10392 2.08710 2.11205 2.06023 2.11090 2.08697 2.07178 2.12444 2.09566 2.10275 2.08478 2.10989 2.09536 2.07791 2.17817 2.02433 2.08058 2.20564 1.97099 2.10653 2.10385 2.09440 2.08494 2.08512 2.12365 2.07441 2.04494 2.14922 2.08902 2.09010 2.10253 2.09055 1.85973 1.91079 1.90715 1.94532 1.94539 1.89493 1.87066 1.89879 1.89859 1.94731 1.94602 1.90123 1.91985 1.93165 1.93099 1.89647 1.89407 1.88988 1.91584 1.93576 1.93345 1.89197 1.88839 1.89729 0.74815 2.93375 -1.27630 0.80480 2.99633 -1.21756 0.01170 3.13808 -3.13245 -1.02651 1.04672 -0.09688 3.03672 -3.08710 -0.97910 1.08974 3.09776 -0.04231 0.00979 -3.13007 -3.00429 1.15736 -0.94290 1.15822 -0.96330 -3.06357 -0.94166 -3.06318 1.11973 -0.65187 2.54787 1.48389 -1.59956 -2.72956 0.47018 -0.69305 2.49324 1.44457 -1.65232 -2.76801 0.41828 -3.05052 0.08617 0.03360 -3.11290 3.05708 -0.08620 -0.02662 3.11328 -3.07538 0.06560 0.02194 -3.12026 3.07766 -0.07230 -0.01934 3.11389 3.10980 -0.01613 -0.02675 3.13051 3.12265 -0.01038 -0.01831 3.13185 0.00259 -3.14056 -3.13734 0.00270 0.00481 -3.14102 -3.12850 0.00885 0.00759 -3.13547 3.13487 -0.00819 0.00504 -3.13827 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0.00008 -0.00013 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00007 -0.00009 0.00000 0.00001 0.00001 -0.00011 -0.00021 -0.00022 -0.00016 -0.00034 -0.00025 -0.00024 -0.00010 -0.00005 -0.00003 -0.00004 0.00020 -0.00001 -0.00005 -0.00002 -0.00017 0.00023 0.00025 0.00014 0.00010 0.00006 0.00015 0.00013 0.00013 0.00022 0.00021 0.00016 0.00025 0.00023 -0.00031 -0.00031 -0.00031 -0.00032 -0.00032 -0.00033 0.00053 0.00077 0.00043 0.00067 0.00045 0.00069 -0.00006 0.00001 -0.00005 0.00002 0.00012 0.00011 0.00011 0.00010 0.00025 0.00018 0.00002 -0.00006 -0.00022 -0.00019 0.00003 0.00005 0.00007 -0.00008 -0.00001 -0.00016 -0.00029 -0.00007 -0.00021 0.00001 -0.00004 -0.00008 -0.00003 -0.00007 -0.00001 -0.00005 -0.00004 -0.00008 0.00004 0.00002 0.00018 0.00016 0.00024 0.00027 0.00004 0.00008 -0.00012 -0.00010 -0.00007 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00029 -0.00025 -0.00025 -0.00036 -0.00033 -0.00032 -0.00030 -0.00027 -0.00027 -0.00081 -0.00077 -0.00077 -0.00084 -0.00079 -0.00080 -0.00074 -0.00069 -0.00070 2.77640 1.87369 2.78012 1.87436 2.64235 2.79696 2.66591 2.79576 2.65637 1.87084 2.64435 1.88023 2.98964 2.86092 2.11064 2.85954 2.11052 2.67731 2.66449 2.68186 2.67017 2.66562 2.06303 2.65222 2.06410 2.67338 2.07058 2.67447 2.07192 2.69972 2.69468 2.66518 2.07525 2.65530 2.06698 2.88299 2.09631 2.09595 2.88241 2.09406 2.09458 2.08862 2.08486 2.08507 2.08808 2.08575 2.08508 1.90759 1.90512 2.04602 2.05379 1.91878 1.88274 1.91347 1.88576 1.91193 1.99585 1.85111 1.90474 1.91297 1.88335 1.91174 2.00210 1.84970 1.90288 2.09239 2.10464 2.08470 2.09124 2.10398 2.08710 2.11210 2.06031 2.11076 2.08704 2.07178 2.12437 2.09565 2.10275 2.08479 2.10984 2.09544 2.07787 2.17817 2.02436 2.08056 2.20558 1.97111 2.10647 2.10390 2.09440 2.08489 2.08516 2.12362 2.07439 2.04496 2.14924 2.08898 2.09018 2.10246 2.09055 1.85974 1.91085 1.90713 1.94530 1.94539 1.89490 1.87070 1.89879 1.89859 1.94732 1.94610 1.90110 1.91981 1.93169 1.93095 1.89651 1.89408 1.88989 1.91584 1.93583 1.93336 1.89197 1.88840 1.89730 0.74804 2.93354 -1.27651 0.80464 2.99598 -1.21782 0.01146 3.13799 -3.13250 -1.02653 1.04668 -0.09669 3.03671 -3.08715 -0.97912 1.08957 3.09799 -0.04206 0.00993 -3.12997 -3.00424 1.15751 -0.94277 1.15836 -0.96308 -3.06337 -0.94150 -3.06294 1.11997 -0.65218 2.54755 1.48358 -1.59987 -2.72988 0.46985 -0.69252 2.49401 1.44501 -1.65164 -2.76756 0.41897 -3.05058 0.08619 0.03354 -3.11288 3.05720 -0.08609 -0.02651 3.11339 -3.07513 0.06577 0.02196 -3.12032 3.07744 -0.07249 -0.01932 3.11394 3.10987 -0.01621 -0.02675 3.13036 3.12236 -0.01045 -0.01852 3.13186 0.00255 -3.14065 -3.13737 0.00263 0.00480 -3.14108 -3.12854 0.00877 0.00763 -3.13546 3.13504 -0.00804 0.00527 -3.13800 3.13919 -0.00408 -3.12832 0.01486 0.01486 -3.12514 -3.13636 0.00692 0.00940 -3.13051 -3.14131 -1.04541 1.04947 1.05816 -3.12912 -1.03424 -1.06206 1.03384 3.12872 -3.13300 -1.04268 1.06585 1.07320 -3.11967 -1.01114 -1.05694 1.03338 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.004287 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.269137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 7 31 8 32 15 21 16 22 19 39 20 40 8 9 25 10 26 11 13 12 14 15 27 16 28 17 29 18 30 19 20 19 33 20 34 23 35 36 24 37 38 41 42 43 44 45 46 1.4692 0.9915 1.4712 0.9919 1.3983 1.4801 1.4108 1.4794 1.4057 0.99 1.3994 0.995 1.582 1.5139 1.1169 1.5132 1.1168 1.4168 1.41 1.4192 1.413 1.4106 1.0917 1.4035 1.0923 1.4147 1.0957 1.4153 1.0964 1.4286 1.426 1.4103 1.0982 1.4051 1.0938 1.5256 1.1093 1.1091 1.5253 1.1081 1.1084 1.1052 1.1033 1.1034 1.105 1.1037 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 15 16 19 20 1 1 1 8 8 9 2 2 2 7 7 10 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 3 3 11 4 4 12 13 13 19 14 14 20 5 5 15 6 6 16 3 3 3 23 23 35 4 4 4 24 24 37 21 21 21 41 41 42 22 22 22 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 32 21 22 39 40 8 9 25 9 25 25 7 10 26 10 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 19 19 12 20 20 19 33 33 20 34 34 15 17 17 16 18 18 23 35 36 35 36 36 24 37 38 37 38 38 41 42 43 42 43 43 44 45 46 45 46 46 109.2987 109.1524 117.2205 117.6761 109.9353 107.8733 109.6292 108.0488 109.5436 114.3598 106.0587 109.1333 109.6051 107.9072 109.5325 114.7209 105.9762 109.024 119.8857 120.5848 119.4464 119.8229 120.5458 119.5822 121.0114 118.0423 120.9457 119.5747 118.704 121.7213 120.0723 120.4785 119.4491 120.8876 120.055 119.0556 124.7999 115.9858 119.2087 126.3737 112.9293 120.6954 120.5416 120.0001 119.4583 119.4686 121.676 118.855 117.1664 123.1415 119.6921 119.7541 120.4661 119.7797 106.5547 109.48 109.2718 111.4587 111.4625 108.5714 107.1808 108.7924 108.7811 111.5728 111.4987 108.9322 109.9993 110.6756 110.6375 108.66 108.5219 108.2824 109.7697 110.9109 110.7784 108.4016 108.1966 108.7066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 31 31 31 32 32 32 21 21 15 15 15 22 22 16 16 16 39 39 40 40 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 2 2 7 7 26 26 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 3 3 11 11 4 4 12 12 13 13 33 33 14 14 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 7 7 8 8 8 15 15 21 21 21 16 16 22 22 22 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 8 9 25 7 10 26 11 19 23 35 36 12 20 24 37 38 15 17 16 18 2 10 26 2 10 26 2 10 26 11 13 11 13 11 13 12 14 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 3 19 3 19 4 20 4 20 19 33 19 33 20 34 20 34 5 17 5 17 6 18 6 18 5 15 5 15 6 16 6 16 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 42.8659 168.0917 -73.1263 46.1118 171.6769 -69.7611 0.6706 179.799 -179.4764 -58.8146 59.9725 -5.5509 173.9912 -176.8777 -56.0981 62.4377 177.4885 -2.4241 0.5612 -179.34 -172.1334 66.312 -54.0244 66.3614 -55.1933 -175.5297 -53.9529 -175.5075 64.1561 -37.3494 145.982 85.0209 -91.6478 -156.3921 26.9393 -39.7089 142.8523 82.7679 -94.6709 -158.5954 23.9657 -174.7818 4.9374 1.9249 -178.3559 175.1579 -4.9387 -1.5253 178.3781 -176.2064 3.7584 1.2572 -178.778 176.3366 -4.1424 -1.1083 178.4126 178.1784 -0.9239 -1.5326 179.3651 178.9148 -0.5947 -1.0489 179.4416 0.1482 -179.9409 -179.7562 0.1547 0.2758 -179.9674 -179.2499 0.5069 0.4347 -179.6495 179.6147 -0.4695 0.2885 -179.8096 179.8597 -0.2384 -179.2327 0.8567 0.8559 -179.0547 -179.7001 0.3988 0.5363 -179.3649 -179.9673 -59.8831 60.1445 60.6491 -179.2667 -59.2391 -60.8339 59.2503 179.2779 -179.461 -59.697 61.1131 61.5377 -178.6984 -57.8883 -60.5158 59.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680239 0.000000 4.935098 6.110926 0.000000 6.089033 4.914917 4.709992 0.000000 6.244962 6.414569 2.779686 5.855493 0.000000 6.363878 6.224155 5.814902 2.779681 7.832310 0.000000 1.437505 2.443062 4.881269 5.569103 5.643163 6.415751 0.000000 2.425308 1.430780 5.584109 4.881239 6.440547 5.643087 1.551663 0.000000 2.371896 3.013954 3.655474 5.067180 4.151827 6.346270 1.491342 2.557905 0.000000 2.987330 2.371915 5.062471 3.639415 6.366299 4.130405 2.559148 1.512688 3.054614 0.000000 2.753060 4.006464 2.381385 4.535423 3.663818 5.620707 2.500063 3.347907 1.394750 3.227915 0.000000 3.983809 2.732764 4.543976 2.381271 5.655610 3.663779 3.334989 2.500146 3.230884 1.384418 3.173738 0.000000 3.602212 3.315925 4.152123 5.634952 3.655183 7.354886 2.499908 3.422467 1.394931 4.100122 2.415910 4.016351 0.000000 3.251311 3.586607 5.613681 4.152024 7.354746 3.654983 3.399170 2.500000 4.072921 1.384327 3.991609 2.416019 5.284120 0.000000 4.108653 4.993268 1.362419 4.641294 2.394435 6.060366 3.781746 4.587457 2.415889 4.357586 1.394747 3.924274 2.789744 5.158427 0.000000 4.961099 4.087851 4.632640 1.362437 6.086398 2.394353 4.569397 3.781737 4.352778 2.397464 3.909152 1.394733 5.173911 2.789628 4.409030 0.000000 4.720047 4.458190 3.664156 5.720449 2.381087 7.696144 3.781692 4.642149 2.416021 5.037883 2.789709 4.632281 1.394828 6.212821 2.416127 5.561226 0.000000 4.394677 4.701774 5.685724 3.664081 7.690969 2.380957 4.616491 3.781694 5.009706 2.397495 4.598065 2.789772 6.209719 1.394733 5.536190 2.416019 6.933163 0.000000 4.922473 5.181104 2.394473 5.255252 1.362240 7.109637 4.280972 5.120044 2.789630 5.144762 2.415842 4.592610 2.415889 6.159731 1.394931 5.221294 1.394897 6.641727 0.000000 5.131639 4.902003 5.224987 2.394396 7.115174 1.362169 5.096484 4.280967 5.125968 2.768280 4.562434 2.415850 6.163080 2.415807 5.202268 1.394822 6.650698 1.394893 6.226660 0.000000 4.711840 6.629217 1.426138 5.270885 4.105725 5.674842 5.070932 5.815030 4.141884 5.209015 2.772582 4.974402 4.959207 5.423861 2.378113 4.951548 4.750104 5.402945 3.618512 5.171154 0.000000 6.196686 5.287961 3.742800 1.426129 4.616694 3.825667 5.628558 5.297683 4.768545 4.265565 4.083163 2.969212 5.138801 4.962450 3.778255 2.378184 4.899949 4.633125 4.235935 3.461180 4.574465 0.000000 6.107625 8.130597 2.394167 6.346052 4.695019 6.590499 6.543700 7.327591 5.577039 6.685425 4.235348 6.389808 6.268012 6.810311 3.599240 6.201890 5.857160 6.634345 4.597697 6.328919 1.513926 5.533040 0.000000 7.686128 6.498709 4.740730 2.394150 5.138895 4.703899 7.048916 6.689692 6.110218 5.692734 5.455929 4.345056 6.269872 6.385553 4.917174 3.665842 5.807010 5.944290 5.114177 4.654557 5.674727 1.513838 6.377707 0.000000 2.044964 2.693454 5.696123 6.530404 6.091576 7.474084 1.097060 2.179847 2.122787 3.493615 3.350566 4.271480 2.616668 4.324844 4.504105 5.572852 3.988465 5.613895 4.756824 6.139356 5.935877 6.553141 7.362009 7.918323 0.000000 2.663227 2.042862 6.539801 5.693596 7.495931 6.088739 2.184556 1.097174 3.488467 2.139340 4.280117 3.348506 4.348165 2.614624 5.586274 4.501558 5.638599 3.986000 6.159812 4.754152 6.622373 6.260017 8.119090 7.651709 2.503942 0.000000 2.459579 4.308742 2.631134 4.453064 4.550779 4.982912 2.694385 3.352052 2.146309 2.938267 1.085837 3.108355 3.395008 3.339194 2.160884 3.632920 3.875239 3.832343 3.404194 3.963618 2.490645 4.226995 3.992633 5.678872 3.681602 4.136220 0.000000 4.346123 2.447496 4.524933 2.610728 5.078334 4.539249 3.388095 2.715293 3.011735 2.157802 3.180084 1.085975 3.426388 3.403347 3.718416 2.148552 3.931022 3.875578 4.061512 3.396491 5.235782 2.845611 6.635403 4.080049 4.173555 3.693449 3.471625 0.000000 3.970904 3.135764 5.238937 6.321922 4.525163 8.072520 2.719615 3.517522 2.162704 4.501162 3.405818 4.547662 1.086857 5.724159 3.876534 5.821748 2.146705 6.780702 3.395757 6.822065 6.018179 5.944642 7.333690 7.027030 2.427534 4.293849 4.297766 3.894273 0.000000 3.058230 3.955870 6.296965 5.238044 8.062621 4.526226 3.491874 2.716003 4.465619 2.158372 4.520343 3.403880 5.715557 1.086039 5.800806 3.875630 6.773820 2.148020 6.809909 3.396249 5.960671 6.019169 7.324638 7.458942 4.264341 2.422493 3.818343 4.306799 6.053366 0.000000 0.972510 3.847461 5.880686 6.651327 7.193041 6.703559 1.961162 2.552560 3.209746 3.253083 3.701905 4.452904 4.349004 3.293579 5.071001 5.432840 5.561130 4.531607 5.858847 5.465296 5.588588 6.916757 6.958770 8.414323 2.270970 2.365951 3.342472 4.889075 4.538840 2.797838 0.000000 3.856218 0.972349 6.655604 5.851529 6.721357 7.175631 2.566857 1.955476 3.257356 3.216234 4.460215 3.676839 3.324836 4.344951 5.442674 5.047152 4.558810 5.552802 5.483297 5.842155 7.184514 6.134207 8.677565 7.314630 2.396785 2.286376 4.853723 3.318947 2.843700 4.539971 3.930313 0.000000 5.670164 5.047709 4.552795 6.456653 2.632575 8.615316 4.645140 5.449884 3.395671 5.946367 3.876373 5.483738 2.146487 7.181744 3.406037 6.420728 1.086733 7.920367 2.162774 7.586517 5.713151 5.578998 6.708547 6.288559 4.674414 6.413967 4.961829 4.659682 2.456755 7.741221 6.461876 5.022491 0.000000 4.981955 5.656029 6.410621 4.548714 8.599376 2.625481 5.426920 4.649253 5.915201 3.381811 5.445119 3.876434 7.174882 2.150671 6.387191 3.403207 7.913738 1.086677 7.568699 2.158475 5.927761 5.535306 7.034071 6.782989 6.390809 4.677420 4.565134 4.962239 7.746178 2.466075 4.996812 6.461301 8.924482 0.000000 4.615911 6.417427 2.063947 4.642369 4.833254 4.667188 5.040603 5.526495 4.318010 4.684855 2.951190 4.463869 5.313256 4.706996 2.890832 4.235095 5.280120 4.490670 4.235808 4.249183 1.095715 4.183625 2.148391 5.360687 6.017790 6.274961 2.346880 4.918980 6.343433 5.290329 5.408917 7.075251 6.294483 4.947598 0.000000 4.057254 6.479488 2.100509 5.936217 4.413286 6.251846 4.598541 5.554216 3.806349 5.178126 2.584320 5.206947 4.695525 5.364005 2.534954 5.415075 4.668732 5.566299 3.739697 5.590911 1.097248 5.344993 2.115867 6.552300 5.365824 6.273993 2.264492 5.480370 5.691686 5.724551 4.916944 6.924656 5.652309 6.057330 1.792534 0.000000 5.985766 5.758617 2.979165 2.067610 4.402748 3.697088 5.643972 5.517347 4.727605 4.436143 3.762006 3.331451 5.256002 4.951091 3.351266 2.667298 4.970279 4.530962 4.062754 3.439365 3.655888 1.095854 4.513618 2.148337 6.625720 6.466750 3.762085 3.416225 6.182793 5.957593 6.756456 6.589005 5.752230 5.333737 3.231701 4.525952 0.000000 5.732870 4.602506 3.515117 2.085394 3.892896 4.606834 4.980909 4.765697 4.007806 4.005046 3.527007 2.724335 4.179600 4.956863 3.197733 2.685332 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2.602043 0.000000 3.100225 2.413132 5.163006 3.776853 6.361023 4.231142 2.606698 1.513190 3.112689 0.000000 2.808579 4.107897 2.489220 4.591533 3.710846 5.642903 2.537072 3.395495 1.416779 3.294368 0.000000 4.088181 2.821327 4.541991 2.511680 5.537992 3.729943 3.381346 2.537703 3.262270 1.419212 3.197228 0.000000 3.667845 3.363051 4.232778 5.723663 3.759640 7.378353 2.540128 3.459449 1.409978 4.127527 2.441189 4.001092 0.000000 3.412966 3.654918 5.732857 4.213432 7.364783 3.721056 3.492802 2.541557 4.167273 1.412974 4.080317 2.447567 5.356676 0.000000 4.194437 5.073586 1.398291 4.557583 2.418847 5.962808 3.839618 4.620270 2.460933 4.375643 1.410562 3.864797 2.837029 5.194600 0.000000 5.052939 4.190284 4.546231 1.410789 5.878450 2.443798 4.608170 3.823114 4.366141 2.439274 3.897378 1.403471 5.143115 2.809592 4.290018 0.000000 4.811164 4.488820 3.696966 5.703009 2.476445 7.635571 3.837268 4.667210 2.447134 5.036657 2.815580 4.556141 1.414699 6.253567 2.454798 5.453312 0.000000 4.543371 4.808589 5.747061 3.673162 7.634725 2.434418 4.709804 3.846073 5.095564 2.460214 4.665820 2.840304 6.271732 1.415273 5.531717 2.449076 6.948399 0.000000 5.031179 5.229152 2.397228 5.150343 1.405715 6.994835 4.349274 5.147816 2.837913 5.143934 2.448962 4.497966 2.453195 6.190876 1.428623 5.072954 1.410328 6.633135 0.000000 5.249836 5.023132 5.184763 2.364578 6.957875 1.399354 5.166025 4.343700 5.176371 2.831895 4.583592 2.458930 6.180755 2.435959 5.125796 1.425966 6.601429 1.405105 6.137845 0.000000 4.972093 6.625510 1.480097 4.588585 4.163043 5.004613 5.229957 5.791501 4.301189 5.045268 2.884697 4.630878 5.135547 5.243289 2.457488 4.393660 4.911735 5.045265 3.749497 4.615745 0.000000 6.609780 5.120503 4.414946 1.479441 4.755844 4.145595 5.823375 5.312198 5.031411 4.354005 4.582429 2.938173 5.199750 5.157170 4.260143 2.473448 4.921491 4.915134 4.442422 3.728905 4.897655 0.000000 6.455458 8.055660 2.409334 5.233602 4.809028 5.445023 6.754380 7.257897 5.792903 6.392398 4.381284 5.853770 6.522789 6.471299 3.721027 5.342586 6.103410 6.019460 4.797614 5.431264 1.525595 5.556263 0.000000 8.037919 6.610801 5.078728 2.418358 5.217222 4.776962 7.296767 6.836638 6.397020 5.839572 5.820218 4.433111 6.461111 6.530099 5.231126 3.742195 5.939708 6.086684 5.294305 4.765514 5.581451 1.525308 5.865704 0.000000 2.122239 2.647378 5.875699 6.670385 6.247099 7.572621 1.116893 2.174367 2.155893 3.514600 3.418316 4.288564 2.655137 4.416965 4.601254 5.595382 4.058762 5.712487 4.854761 6.206962 6.207576 6.644364 7.730831 8.114363 0.000000 2.645901 2.123785 6.637703 5.890143 7.557769 6.214082 2.173196 1.116828 3.510984 2.153785 4.297808 3.423967 4.392839 2.642593 5.605348 4.579615 5.679231 4.048799 6.193447 4.836093 6.586307 6.296236 8.045475 7.815915 2.476495 0.000000 2.464208 4.442530 2.778196 4.595110 4.598614 5.103809 2.708697 3.418239 2.157164 3.072956 1.091702 3.230711 3.417916 3.487213 2.182939 3.732381 3.906903 3.974012 3.448280 4.079431 2.572274 4.922081 4.087707 6.156970 3.725374 4.147227 0.000000 4.403354 2.508089 4.506979 2.822088 4.949468 4.625621 3.388991 2.720580 3.000554 2.167076 3.178124 1.092260 3.360239 3.429054 3.646534 2.185127 3.806851 3.932325 3.933837 3.459166 4.935287 2.662742 6.167883 4.179138 4.129567 3.748644 3.563126 0.000000 4.029170 3.186021 5.327924 6.467189 4.645902 8.137983 2.761149 3.572827 2.180777 4.545567 3.439540 4.566161 1.095696 5.816057 3.932635 5.831311 2.173964 6.870077 3.439900 6.876373 6.209969 5.904967 7.613060 7.189715 2.440710 4.365461 4.325998 3.862586 0.000000 3.257836 4.002247 6.485254 5.308865 8.147147 4.601450 3.611295 2.755179 4.593160 2.179538 4.649892 3.443189 5.828740 1.096411 5.895358 3.905909 6.869414 2.170790 6.904747 3.424046 5.925257 6.235830 7.177477 7.623118 4.391007 2.413487 3.982979 4.334738 6.177046 0.000000 0.991506 3.898208 6.005036 6.657852 7.333427 6.642489 2.025966 2.544260 3.273874 3.192258 3.715888 4.413039 4.478354 3.230928 5.119380 5.355180 5.697400 4.451291 5.970127 5.377156 5.724569 7.144912 7.173311 8.603908 2.474456 2.266096 3.261356 4.846989 4.699619 2.771994 0.000000 3.908070 0.991872 6.705201 6.080962 6.702990 7.340516 2.565134 2.026269 3.229515 3.276763 4.464137 3.741715 3.244784 4.464320 5.424868 5.132079 4.469168 5.697174 5.421750 5.972860 7.176180 5.903187 8.642531 7.367917 2.283444 2.452033 4.897929 3.320985 2.761425 4.662941 4.035958 0.000000 5.778536 5.078798 4.568241 6.432907 2.727910 8.545126 4.719001 5.489145 3.441623 5.949122 3.913697 5.407503 2.181951 7.227101 3.448581 6.308543 1.098164 7.937008 2.172171 7.534428 5.880130 5.465316 6.969590 6.342820 4.758873 6.479194 5.004963 4.536210 2.502484 7.843343 6.635988 4.934335 0.000000 5.161865 5.775710 6.490195 4.521862 8.558111 2.654122 5.548276 4.735653 6.024325 3.459123 5.532597 3.933907 7.262448 2.196625 6.402152 3.434623 7.954117 1.093795 7.583194 2.157337 5.596321 5.858534 6.423990 6.918475 6.528238 4.758093 4.717069 5.025983 7.861147 2.522287 4.944583 6.633309 8.965667 0.000000 4.673129 6.032561 2.125168 3.715527 4.658218 3.933482 4.887913 5.169098 4.153021 4.216752 2.812592 3.787187 5.122052 4.308842 2.737042 3.401581 5.086382 3.985474 4.073437 3.512472 1.109315 4.276481 2.190036 5.083686 5.949004 5.934615 2.315541 4.263993 6.151892 5.067603 5.312300 6.693649 6.098085 4.558499 0.000000 4.456154 6.726311 2.122373 5.436612 4.654120 5.615026 4.971970 5.738654 4.188628 5.174134 2.834692 5.050967 5.143789 5.276302 2.741966 5.006564 5.095834 5.245192 4.077250 5.105525 1.109123 5.796408 2.189937 6.605820 5.896910 6.420345 2.334249 5.400386 6.172788 5.775979 5.203789 7.187596 6.101555 5.714229 1.801233 0.000000 5.995661 4.882200 3.455839 2.114914 3.689915 4.592193 5.214176 4.991204 4.219033 4.202441 3.700886 2.864268 4.326935 5.121143 3.218332 2.721728 3.923307 5.052512 3.343738 4.012399 4.151694 1.108106 4.925840 2.190292 6.022385 6.049000 4.181961 2.442272 5.130372 6.156542 6.645996 5.567387 4.518844 6.035199 3.701880 5.014145 0.000000 6.708438 4.587576 5.211371 2.114988 5.239996 4.685594 5.743257 5.055140 5.092577 4.259344 4.948599 2.882740 5.119085 5.208018 4.798799 2.767083 4.976538 5.153352 4.807326 4.101260 5.767309 1.108397 6.562527 2.189586 6.444749 6.010402 5.368294 2.382931 5.642730 6.244800 7.175795 5.348202 5.411159 6.146181 5.118964 6.576531 1.803727 0.000000 6.961556 6.758164 3.667095 6.283096 0.990000 8.418004 6.194553 6.936807 4.700396 6.945475 4.421448 6.113451 3.932295 8.048680 3.253279 6.554747 2.527112 8.399388 1.976140 7.720871 5.147031 5.239936 5.783265 5.639947 6.545424 8.004985 5.390599 5.390562 4.645173 8.817998 7.903533 6.865057 2.353666 9.361909 5.616243 5.600625 4.225255 5.575727 0.000000 6.992051 6.580577 5.541952 2.102781 7.237710 0.995001 6.846495 6.113078 6.553250 4.626459 5.753770 3.828612 7.377266 4.386051 5.858594 2.429918 7.468713 3.240344 6.765804 1.950098 4.996524 3.510313 5.311141 3.915912 7.895643 6.714182 5.369204 4.550417 8.164969 5.356929 7.230673 7.540024 8.308375 3.613624 3.993700 5.767479 4.072212 4.140431 8.007311 0.000000 6.721107 8.557858 3.383141 5.629906 5.888962 5.301367 7.202191 7.631117 6.422748 6.675214 5.011810 6.270754 7.303800 6.517148 4.589469 5.642841 7.026818 5.920775 5.777690 5.446627 2.168494 6.193018 1.105245 6.508164 8.218168 8.311231 4.498230 6.745471 8.376306 7.144862 7.332748 9.187379 7.944695 6.138998 2.535120 2.536266 5.686389 7.201292 6.869059 5.293987 0.000000 6.933360 8.705656 2.658865 6.177776 4.718787 6.543947 7.248879 7.933687 6.187563 7.212529 4.809926 6.697052 6.791035 7.370807 3.991669 6.308521 6.240884 7.026313 4.896816 6.482957 2.175585 6.329109 1.103261 6.573928 8.144819 8.736719 4.639588 6.904152 7.878350 8.029377 7.714764 9.205981 7.026691 7.443322 3.106334 2.535391 5.593770 7.318985 5.645486 6.388750 1.794166 0.000000 7.073195 8.184735 2.660516 4.745699 4.722328 5.184478 7.191277 7.534316 6.163056 6.564031 4.796410 5.809822 6.774073 6.716761 3.987706 5.137481 6.232627 6.149696 4.893091 5.328547 2.175185 4.985201 1.103368 5.054434 8.181720 8.388202 4.629691 6.062664 7.861472 7.539020 7.787289 8.827863 7.023127 6.603831 2.534841 3.105951 4.464243 6.052795 5.660416 4.860362 1.792700 1.788391 0.000000 8.523152 6.910575 5.382697 3.387554 4.957323 5.856752 7.662812 7.299963 6.649370 6.478095 6.180990 5.062801 6.478566 7.320787 5.450797 4.604731 5.787315 7.016634 5.222477 5.746570 6.126449 2.165098 6.409542 1.104962 8.381603 8.327831 6.679757 4.589948 7.146511 8.398846 9.148289 7.567254 6.004714 7.901608 5.775817 7.137485 2.538044 2.530494 5.203707 5.014404 7.168574 6.980650 5.591758 0.000000 8.703789 7.046790 6.071755 2.672477 6.314777 4.729232 7.965567 7.317336 7.208614 6.235563 6.684208 4.860266 7.325075 6.813953 6.220931 4.030192 6.909965 6.251649 6.340191 4.896480 6.430788 2.178659 6.667715 1.103735 8.787474 8.221815 6.935003 4.709955 7.990987 7.903721 9.180648 7.856213 7.305688 7.008350 5.820435 7.450043 3.108500 2.539085 6.716667 3.816774 7.194822 7.445215 5.827244 1.791413 0.000000 8.170124 7.236670 4.660635 2.682039 5.097815 4.654487 7.592200 7.272392 6.618816 6.199465 5.823881 4.850984 6.789061 6.754682 5.104065 4.006727 6.187244 6.179951 5.313004 4.834890 5.046375 2.176717 5.082788 1.103375 8.479610 8.249978 6.069823 4.736954 7.629722 7.840929 8.776295 8.000206 6.661268 6.924586 4.638431 6.127315 2.529365 3.106699 5.637928 3.761914 5.698314 5.773289 4.173056 1.788806 1.793555 0.000000 0.2375935 0.2265727 0.1688899 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= 274 275 275 275 276 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15863 LenP2D= 49470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.19D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 274 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.47972710410 -1148.58567444247 -0.105947338373 -1148.89828616929 -0.312611726823 -1148.92563411906 -0.027347949765 -1148.93852787791 -0.012893758855 -1148.94186736666 -0.003339488748 -1148.94190388715 -0.000036520484 -1148.94191768277 -0.000013795623 -1148.94148272673 0.000434956036 -1148.94148812672 -0.000005399992 -1148.94148653199 0.000001594732 -1148.94148879571 -0.000002263714 -1148.94148883667 -0.000000040965 -1148.94148883886 -0.000000002187 -1148.94148883922 -0.000000000366 -1148.94148883924 -0.000000000013 -1148.94148883930 -0.000000000060 -1148.94148884 17 1.145354325858e+03 -7.117289080645e+03 2.608008898373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 498073600 MDV= 497907163 LenX= 497907163 LenY= 497826066 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. 9.78866477e-01 -1.26453254e+00 -2.01679305e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006711753 0.010549849 0.019699840 -0.001282200 0.007502134 -0.022298335 0.020793929 0.026494794 -0.013161267 -0.030196049 0.031609050 -0.014656801 0.012931478 0.032020819 0.006126796 -0.016513307 0.016347571 0.016343582 -0.001537907 -0.002368850 -0.000898852 -0.005384496 0.011298376 0.003579255 -0.003596104 -0.008176337 0.000824495 0.014208379 -0.032126311 -0.007130567 -0.004005817 -0.005299950 -0.001367247 -0.000087111 0.007129612 -0.005490118 0.001366441 -0.007354264 -0.005405578 -0.009088199 0.003524749 0.010903853 -0.013268394 -0.009003303 0.008115112 0.012309505 -0.032307471 0.000455326 -0.005057670 -0.008639244 -0.003108442 -0.007490323 -0.003701022 0.011380518 -0.000165297 -0.010274859 -0.009184142 -0.002271462 -0.006523744 0.004768063 -0.004253686 0.006256381 0.025374265 0.025672766 0.011618388 -0.005557961 0.003963618 0.008619336 -0.004775877 -0.006676977 0.002984195 -0.003052841 0.002184827 -0.010042844 -0.011092201 -0.003928453 -0.007727318 0.012282884 -0.001309832 -0.000956602 0.003351077 0.001825304 -0.003271786 -0.003107544 -0.000456309 -0.005734259 -0.001691643 -0.001249125 -0.005103289 0.002772502 -0.011047079 -0.010382014 0.009485137 0.007399759 -0.014600599 -0.008992426 0.006000249 0.000588168 -0.005519458 -0.003741059 0.004661487 0.002869827 -0.009371683 -0.001794197 0.002692728 -0.001903795 -0.009357286 -0.001651355 0.005309299 -0.000766803 0.008190736 0.004601860 -0.007978941 0.000792561 0.010117198 -0.001274177 -0.011359106 0.003924428 0.014575541 -0.013200590 -0.002602317 -0.000315778 0.006630269 0.005758514 -0.002080449 0.000396821 -0.001726553 0.006275785 -0.001054464 0.006300076 0.001229220 0.000263999 -0.000866768 -0.002219952 -0.006013667 -0.002301414 0.006096193 0.002470835 0.032307471 0.010406425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.97653235482 -1148.97654821959 -0.000015864773 -1148.97654790442 0.000000315176 -1148.97654836047 -0.000000456057 -1148.97654836714 -0.000000006669 -1148.97654837173 -0.000000004587 -1148.97654837205 -0.000000000316 -1148.97654837202 0.000000000023 -1148.97654837214 -0.000000000115 -1148.97654837 9 1.143517738090e+03 -7.061036025375e+03 2.581019420290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 498073600 MDV= 497907163 LenX= 497907163 LenY= 497826066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795923 -18.791207 -18.781919 -18.781349 -18.770285 -18.769652 -9.966143 -9.966119 -9.966073 -9.959896 -9.959410 -9.959195 -9.956349 -9.946650 -9.909919 -9.909533 -9.908006 -9.905152 -9.902367 -9.900637 -9.900155 -9.898379 -9.894676 -9.885120 -0.977887 -0.973727 -0.954005 -0.951037 -0.945198 -0.932904 -0.778541 -0.773958 -0.715381 -0.706426 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0.285562 0.290916 0.294256 0.296948 0.302611 0.308940 0.312944 0.315925 0.318256 0.329160 0.335329 0.337351 0.350970 0.357451 0.364452 0.367792 0.371308 0.372834 0.381610 0.385092 0.387469 0.389827 0.393646 0.402388 0.408718 0.413065 0.416274 0.419674 0.424911 0.427446 0.432316 0.447484 0.450348 0.462100 0.463622 0.480783 0.485243 0.495027 0.504185 0.517838 0.527604 0.540239 0.552194 0.560476 0.578287 0.581495 0.585840 0.599109 0.614969 0.629066 0.631609 0.638519 0.651738 0.663666 0.670573 0.673716 0.706149 0.712239 0.714406 0.732617 0.738202 0.745236 0.755873 0.780324 0.791546 0.801777 0.815728 0.828567 0.847742 0.850919 0.863649 0.873778 0.882523 0.886825 0.897771 0.914020 0.917268 0.926298 0.936327 0.944678 0.962173 0.971491 0.973218 0.996211 1.001548 1.013166 1.017558 1.028097 1.050322 1.065687 1.067899 1.075431 1.081332 1.083751 1.094153 1.115733 1.117668 1.119459 1.131283 1.137840 1.153145 1.177836 1.186520 1.191567 1.207938 1.215886 1.234659 1.256087 1.282862 1.296631 1.323826 1.339315 1.384333 1.415910 1.471637 1.492820 1.734515 1.738306 1.748513 1.763997 1.802345 1.835988 22.268475 22.345703 22.508048 22.517483 22.538135 22.564605 22.575171 22.592963 22.625900 22.631642 22.638082 22.644551 22.668201 22.686063 22.719244 22.729823 22.794277 22.809363 41.514215 41.517670 41.525990 41.535593 41.565367 41.584062 29.116593 29.116889 29.115966 29.116933 29.117887 29.117867 15.959321 15.956079 15.958452 15.955648 15.955341 15.954756 15.959448 15.959277 15.954731 15.953762 15.953985 15.954748 15.954871 15.952878 15.954756 15.952776 15.956318 15.956308 2.452748 2.516234 2.595984 2.663233 2.442087 2.598392 1.590832 1.580821 1.705230 1.588648 1.599089 1.699325 1.665099 1.675905 1.798940 1.617888 1.540538 1.596203 1.687837 1.493674 1.564902 1.689055 1.446093 1.605823 1.584659 1.603856 1.626384 1.663096 1.358368 1.103800 1.054762 1.499610 1.412057 1.335029 1.428314 1.261919 1.424187 1.259439 1.243663 1.531853 1.637232 1.242216 1.360312 1.618758 1.517158 1.745075 1.289504 1.346492 1.697835 1.841505 1.960085 1.857342 2.108645 1.640342 1.722028 2.188695 1.559800 2.049597 1.576381 2.169420 2.029220 1.700258 1.494171 1.860188 1.835441 1.642869 1.535076 1.666688 1.638217 1.694327 1.703668 1.845116 1.368597 1.767488 1.343568 1.310557 1.795930 1.451779 1.444158 1.795743 1.608307 1.325534 1.664265 1.493589 1.668906 1.562053 1.858095 1.824764 1.639560 1.308905 1.353841 1.355292 1.350262 1.328164 1.471341 1.022686 1.337757 1.445753 1.389766 1.590944 1.494840 1.738502 1.861336 2.133568 1.746733 1.829344 1.406224 1.364238 0.974569 1.570048 1.413856 1.310857 1.474380 1.580497 1.526298 1.692747 1.481520 1.277112 1.569805 1.839119 1.562789 1.423809 1.496278 1.432810 1.885291 1.691240 1.661604 1.756312 1.968454 1.905988 2.190185 1.844538 1.798481 2.158811 1.717816 2.121938 2.280427 1.805570 1.930065 2.184856 2.123073 1.824130 1.968422 2.207603 2.579919 1.822709 2.304767 1.843020 2.155005 2.107836 1.734268 2.020239 2.031607 2.125901 2.070304 2.094512 2.065327 2.130456 2.264003 2.407717 2.285634 2.387102 2.848607 2.527425 2.760233 2.429637 2.232260 2.365399 2.095199 2.545702 2.707866 2.586798 2.534290 2.401539 2.136018 2.554637 2.522109 2.424185 2.615902 2.476606 2.783029 2.702414 2.632238 2.794614 2.864378 2.844732 2.830545 3.086523 3.028993 2.877230 2.814018 2.961006 2.850703 2.745145 2.862950 2.899058 2.924341 2.899302 2.867422 2.804000 2.861097 2.840679 2.722810 2.863731 2.725324 2.582814 2.623965 2.595228 2.670719 2.937596 2.684799 2.918453 2.854661 2.860553 3.001466 2.911351 2.970694 2.759374 2.829567 2.717142 2.747305 2.942015 2.746384 2.766951 2.987553 2.999546 2.914152 2.918748 2.923741 3.094408 4.974628 5.013179 5.042147 4.929845 5.392332 5.454139 57.409934 57.402835 57.404478 57.404923 57.417338 57.408932 57.407944 57.406783 57.392744 57.394929 57.382661 57.381538 57.395657 57.394305 57.397320 57.403995 57.384452 57.388910 105.848234 105.847269 105.845235 105.845208 105.841358 105.840158 1.143517738090D+03 PT12440.700S Tue Jan 9 10:06:57 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 46 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.417727 -0.414697 -0.244849 -0.302344 -0.395341 -0.409295 -0.396297 -0.382638 0.616041 0.608138 -0.481320 -0.483073 -0.507196 -0.496537 0.247826 0.229484 -0.418383 -0.346160 0.158047 0.091316 -0.265192 -0.227857 -0.690108 -0.690284 0.236233 0.235810 0.308606 0.298778 0.229176 0.232896 0.341330 0.338143 0.220903 0.250503 0.213301 0.219535 0.218878 0.215801 0.354426 0.367446 0.209132 0.231171 0.227763 0.222477 0.228565 0.217573 0.00000 -18.76965 -9.96614 -9.96612 -9.96607 -9.95990 -9.95941 -9.95919 -9.95635 -9.94665 -9.90992 -9.90953 -9.90801 -9.90515 -9.90237 -9.90064 -9.90016 -9.89838 -9.89468 -9.88512 -0.97789 -0.97373 -0.95401 -0.95104 -0.94520 -0.93290 -0.77854 -0.77396 -0.71538 -0.70643 -0.69638 -0.68164 -0.66570 -0.66083 -0.63675 -0.59731 -0.58428 -0.57481 -0.54714 -0.53883 -0.53388 -0.51922 -0.49480 -0.49386 -0.48247 -0.46335 -0.45750 -0.45327 -0.43311 -0.42998 -0.42058 -0.41953 -0.41593 -0.40080 -0.39126 -0.38596 -0.38299 -0.36493 -0.36338 -0.35801 -0.35495 -0.34922 -0.34158 -0.33771 -0.33725 -0.32911 -0.32795 -0.32163 -0.32085 -0.31886 -0.30056 -0.29317 -0.29248 -0.28791 -0.28518 -0.27883 -0.27408 -0.27089 -0.26838 -0.23997 -0.22592 -0.21104 -0.20208 -0.17997 -0.17700 -0.03560 -0.03109 -0.02250 -0.01891 0.02441 0.02786 0.03113 0.03658 0.05970 0.08076 0.08595 0.09160 0.09260 0.09704 0.10151 0.10366 0.11218 0.11481 0.11776 0.13588 0.13907 0.14242 0.14793 0.15229 0.15366 0.15680 0.16003 0.16379 0.16930 0.17173 0.17683 0.18051 0.18258 0.18391 0.18686 0.19180 0.19438 0.19576 0.21736 0.22074 0.22276 0.23121 0.23885 0.24883 0.24936 0.26393 0.26450 0.27641 0.27767 0.28556 0.29092 0.29426 0.29695 0.30261 0.30894 0.31294 0.31592 0.31826 0.32916 0.33533 0.33735 0.35097 0.35745 0.36445 0.36779 0.37131 0.37283 0.38161 0.38509 0.38747 0.38983 0.39365 0.40239 0.40872 0.41307 0.41627 0.41967 0.42491 0.42745 0.43232 0.44748 0.45035 0.46210 0.46362 0.48078 0.48524 0.49503 0.50419 0.51784 0.52760 0.54024 0.55219 0.56048 0.57829 0.58150 0.58584 0.59911 0.61497 0.62907 0.63161 0.63852 0.65174 0.66367 0.67057 0.67372 0.70615 0.71224 0.71441 0.73262 0.73820 0.74524 0.75587 0.78032 0.79155 0.80178 0.81573 0.82857 0.84774 0.85092 0.86365 0.87378 0.88252 0.88682 0.89777 0.91402 0.91727 0.92630 0.93633 0.94468 0.96217 0.97149 0.97322 0.99621 1.00155 1.01317 1.01756 1.02810 1.05032 1.06569 1.06790 1.07543 1.08133 1.08375 1.09415 1.11573 1.11767 1.11946 1.13128 1.13784 1.15314 1.17784 1.18652 1.19157 1.20794 1.21589 1.23466 1.25609 1.28286 1.29663 1.32383 1.33932 1.38433 1.41591 1.47164 1.49282 1.73451 1.73831 1.74851 1.76400 1.80234 1.83599 22.26847 22.34570 22.50805 22.51748 22.53814 22.56460 22.57517 22.59296 22.62590 22.63164 22.63808 22.64455 22.66820 22.68606 22.71924 22.72982 22.79428 22.80936 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85942 0.94595 0.92576 1.15229 1.27244 1.00871 0.36017 0.46391 0.31058 1.13237 0.85941 0.94642 0.92672 1.28371 1.14130 1.00644 0.46576 0.35942 0.30840 1.13235 0.85931 0.94669 0.91057 1.22269 1.11596 1.08566 0.39166 0.32266 0.25797 1.13229 0.85943 0.93597 0.91490 1.18593 1.10787 1.14274 0.37867 0.34373 0.33259 1.13233 0.85940 0.95163 0.89876 1.13477 1.16152 1.15182 0.35965 0.41099 0.34681 1.13230 0.85945 0.94787 0.89970 1.25569 0.98538 1.21531 0.47764 0.22865 0.42890 1.17447 0.81392 0.73872 0.65823 0.89593 0.92834 0.71418 0.10916 0.21556 0.10116 1.17447 0.81391 0.73850 0.66276 0.89758 0.92815 0.71196 0.14965 0.18266 0.09917 1.17433 0.81390 0.75109 0.39807 0.84785 0.87588 0.88309 0.00067 -0.18957 -0.13317 1.17432 0.81392 0.75043 0.39463 0.84409 0.88580 0.87774 0.03724 -0.25884 -0.10209 1.17429 0.81393 0.74508 0.56484 0.85892 0.87568 0.90806 0.20416 0.06762 0.23808 1.17429 0.81393 0.74565 0.55542 0.85140 0.89553 0.89678 0.24307 0.01517 0.23795 1.17435 0.81404 0.74680 0.56264 0.84674 0.89820 0.87700 0.18935 0.21580 0.16016 1.17436 0.81404 0.74735 0.56576 0.83157 0.92060 0.86599 0.20117 0.20137 0.16001 1.17438 0.81393 0.76789 0.31022 0.89578 0.80889 0.85073 0.08386 0.06720 -0.00247 1.17436 0.81395 0.76419 0.30538 0.87538 0.82618 0.85863 0.09846 0.02055 0.02683 1.17432 0.81413 0.74325 0.53109 0.87184 0.88272 0.88222 0.22354 0.06204 0.18050 1.17433 0.81412 0.74793 0.53330 0.84998 0.90086 0.88268 0.22280 0.01869 0.19010 1.17440 0.81395 0.76752 0.35858 0.80957 0.83242 0.90091 0.10419 0.04506 0.08173 1.17440 0.81396 0.76855 0.35149 0.85351 0.80671 0.88773 0.14684 -0.01623 0.12464 1.17442 0.81418 0.74718 0.61894 0.87772 0.93192 0.77083 0.13597 0.09865 0.07664 1.17443 0.81417 0.74782 0.61944 0.83238 0.93727 0.80760 0.11783 0.08767 0.09553 1.17422 0.81432 0.72508 0.69068 0.92837 0.87203 0.91878 0.21637 0.14250 0.20383 1.17422 0.81433 0.72482 0.69143 0.92973 0.86518 0.92544 0.21535 0.13026 0.21681 0.51641 0.26861 0.51644 0.26670 0.51179 0.18697 0.51137 0.19557 0.51689 0.26200 0.51691 0.26374 0.48920 0.17263 0.48968 0.17408 0.51347 0.27000 0.51142 0.24036 0.51421 0.26242 0.51463 0.27283 0.51349 0.24630 0.51495 0.27292 0.48627 0.16207 0.47167 0.14995 0.50755 0.28476 0.50850 0.25998 0.50869 0.26268 0.50717 0.27946 0.50866 0.26489 0.50854 0.25936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.431604 -0.429960 -0.245526 -0.334122 -0.407683 -0.430890 -0.349673 -0.358812 0.577870 0.582745 -0.450649 -0.429191 -0.485082 -0.482227 0.229599 0.236108 -0.365651 -0.334769 0.111665 0.088394 -0.246447 -0.234144 -0.686177 -0.687574 0.214979 0.216860 0.301239 0.293057 0.221115 0.219347 0.338174 0.336236 0.216525 0.248217 0.223363 0.212536 0.240202 0.212129 0.351662 0.378388 0.207691 0.231523 0.228632 0.213371 0.226453 0.232100 0.00000 5.05813960e-01 -8.21321209e-01 -9.38402012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2857 -2.0876 -2.3852 3.4205 -150.7163 -123.7566 -130.5124 4.7220 -13.3985 -1.8245 -15.7212 11.2385 4.4828 4.7220 -13.3985 -1.8245 20.0118 -64.4668 -37.9154 -40.7990 -30.0296 -50.3113 21.6398 11.5306 -33.9891 39.1819 -3960.8680 -3387.6179 -1884.5036 44.3630 -147.9892 76.1157 -8.8603 33.0301 -44.4970 -1380.2639 -863.4897 -896.4480 -87.9494 -7.8042 58.7938 0 -1148.9765484 3.063E-9 1.233E-5 -11.6883508,8.3555303,3.3328205,3.510663,-9.9614923,-1.3564496 C01 [X(C18H22O6)] 0.505814 -0.8213212 -0.938402 @ 0.000016233 0.000007017 0.000001893 -0.000002567 -0.000000336 0.000017304 -0.000010668 -0.000026547 0.000012757 0.000011410 -0.000026147 0.000014949 -0.000004085 -0.000015864 0.000009741 0.000000944 -0.000001504 0.000007062 -0.000008003 -0.000003736 0.000014900 -0.000005343 0.000003930 -0.000036453 -0.000010010 0.000005011 0.000006661 0.000014393 0.000017608 -0.000017079 -0.000014821 -0.000038661 -0.000018196 -0.000010716 -0.000030582 0.000020495 0.000009000 0.000003913 -0.000008874 -0.000006787 -0.000000288 0.000016613 0.000002967 0.000038949 0.000004116 -0.000004796 0.000051610 -0.000016738 -0.000019859 -0.000023680 0.000005580 0.000004667 -0.000009542 0.000006503 0.000019383 0.000020694 -0.000006877 0.000009556 0.000020351 -0.000011547 0.000010979 0.000008399 -0.000021392 -0.000014134 0.000028863 0.000009092 0.000012329 0.000007455 0.000009710 -0.000001948 0.000004136 -0.000000987 -0.000001220 -0.000004055 -0.000007698 -0.000008341 -0.000001424 -0.000001128 0.000005336 0.000010305 0.000003799 0.000001723 0.000002405 -0.000010011 -0.000005680 -0.000002694 -0.000005450 -0.000005788 0.000006482 0.000003125 -0.000010865 -0.000003332 -0.000002600 -0.000001637 0.000005347 -0.000004577 0.000001966 0.000000445 -0.000005055 -0.000002242 0.000004024 0.000001916 -0.000005004 -0.000001603 0.000009083 0.000001518 -0.000010022 -0.000000870 0.000012042 -0.000013328 -0.000006029 0.000001869 -0.000010899 0.000002267 0.000001421 -0.000000552 -0.000008205 -0.000001997 -0.000011796 0.000006432 0.000000531 -0.000004048 0.000000151 0.000001871 -0.000005240 0.000000618 0.000003558 -0.000003770 -0.000001889 0.000005604 0.000001485 0.000002065 0.000007870 0.000002981 -0.000002685 -0.000000661 -0.000001760 0.000007508 312.1889999999998 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000226357 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16334.inp" -scrdir="/scratch/" chk=000226357-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 000226357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000080 0.075242 0.025413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.5223298755 284 664 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773113 0.000000 5.126530 6.252776 0.000000 6.252703 5.176204 4.567782 0.000000 6.386274 6.493015 2.683123 5.640816 0.000000 6.507388 6.380799 5.721730 2.671414 7.615766 0.000000 1.469210 2.495842 5.023854 5.718471 5.752910 6.511755 0.000000 2.494610 1.471207 5.694821 5.047079 6.492370 5.742632 1.582042 0.000000 2.414300 3.095270 3.770251 5.188101 4.242502 6.408794 1.513929 2.602043 0.000000 3.100225 2.413132 5.163006 3.776853 6.361024 4.231141 2.606698 1.513190 3.112690 0.000000 2.808579 4.107897 2.489220 4.591533 3.710846 5.642903 2.537072 3.395495 1.416780 3.294368 0.000000 4.088180 2.821327 4.541991 2.511680 5.537992 3.729942 3.381346 2.537703 3.262271 1.419212 3.197228 0.000000 3.667844 3.363050 4.232778 5.723662 3.759640 7.378352 2.540128 3.459448 1.409977 4.127527 2.441189 4.001092 0.000000 3.412966 3.654918 5.732857 4.213432 7.364784 3.721055 3.492803 2.541558 4.167274 1.412974 4.080318 2.447567 5.356676 0.000000 4.194437 5.073586 1.398290 4.557583 2.418847 5.962808 3.839619 4.620270 2.460933 4.375644 1.410562 3.864798 2.837029 5.194601 0.000000 5.052939 4.190285 4.546231 1.410789 5.878451 2.443797 4.608171 3.823115 4.366141 2.439275 3.897379 1.403471 5.143115 2.809592 4.290018 0.000000 4.811164 4.488820 3.696967 5.703010 2.476445 7.635571 3.837268 4.667210 2.447134 5.036658 2.815581 4.556142 1.414699 6.253568 2.454799 5.453313 0.000000 4.543370 4.808589 5.747060 3.673162 7.634726 2.434418 4.709804 3.846073 5.095564 2.460214 4.665820 2.840303 6.271732 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6.610801 5.078728 2.418358 5.217222 4.776963 7.296767 6.836637 6.397020 5.839572 5.820219 4.433111 6.461110 6.530099 5.231126 3.742195 5.939708 6.086684 5.294305 4.765515 5.581450 1.525308 5.865705 0.000000 2.122240 2.647378 5.875699 6.670385 6.247099 7.572620 1.116893 2.174367 2.155893 3.514600 3.418316 4.288564 2.655137 4.416965 4.601255 5.595382 4.058763 5.712487 4.854761 6.206963 6.207577 6.644364 7.730831 8.114363 0.000000 2.645902 2.123785 6.637703 5.890143 7.557769 6.214081 2.173197 1.116829 3.510984 2.153785 4.297809 3.423966 4.392839 2.642593 5.605348 4.579615 5.679232 4.048798 6.193447 4.836093 6.586307 6.296236 8.045474 7.815915 2.476495 0.000000 2.464207 4.442530 2.778196 4.595110 4.598614 5.103809 2.708697 3.418239 2.157164 3.072956 1.091702 3.230711 3.417916 3.487214 2.182939 3.732381 3.906903 3.974012 3.448280 4.079432 2.572274 4.922081 4.087707 6.156970 3.725374 4.147227 0.000000 4.403353 2.508089 4.506978 2.822088 4.949468 4.625621 3.388991 2.720579 3.000553 2.167076 3.178125 1.092260 3.360239 3.429054 3.646534 2.185127 3.806851 3.932325 3.933837 3.459166 4.935287 2.662742 6.167882 4.179138 4.129567 3.748643 3.563125 0.000000 4.029170 3.186021 5.327924 6.467189 4.645902 8.137982 2.761148 3.572826 2.180777 4.545567 3.439541 4.566161 1.095697 5.816058 3.932636 5.831312 2.173964 6.870077 3.439900 6.876373 6.209969 5.904967 7.613060 7.189715 2.440710 4.365461 4.325998 3.862586 0.000000 3.257836 4.002247 6.485254 5.308866 8.147148 4.601449 3.611296 2.755180 4.593160 2.179538 4.649892 3.443189 5.828740 1.096411 5.895359 3.905910 6.869415 2.170790 6.904748 3.424046 5.925258 6.235830 7.177477 7.623118 4.391008 2.413486 3.982980 4.334738 6.177046 0.000000 0.991506 3.898208 6.005036 6.657852 7.333428 6.642488 2.025966 2.544260 3.273875 3.192258 3.715888 4.413038 4.478353 3.230928 5.119380 5.355180 5.697400 4.451290 5.970127 5.377156 5.724569 7.144912 7.173311 8.603908 2.474456 2.266096 3.261356 4.846988 4.699619 2.771993 0.000000 3.908070 0.991871 6.705200 6.080961 6.702990 7.340515 2.565134 2.026268 3.229515 3.276762 4.464137 3.741715 3.244783 4.464319 5.424868 5.132080 4.469168 5.697174 5.421750 5.972860 7.176180 5.903187 8.642531 7.367916 2.283444 2.452032 4.897929 3.320984 2.761425 4.662941 4.035957 0.000000 5.778535 5.078797 4.568241 6.432906 2.727910 8.545126 4.719000 5.489145 3.441623 5.949122 3.913697 5.407503 2.181952 7.227101 3.448581 6.308543 1.098163 7.937008 2.172171 7.534428 5.880130 5.465315 6.969590 6.342819 4.758873 6.479194 5.004962 4.536210 2.502485 7.843343 6.635988 4.934335 0.000000 5.161865 5.775711 6.490196 4.521862 8.558112 2.654121 5.548277 4.735654 6.024326 3.459124 5.532598 3.933907 7.262449 2.196625 6.402153 3.434623 7.954119 1.093796 7.583195 2.157337 5.596322 5.858534 6.423990 6.918476 6.528238 4.758094 4.717070 5.025984 7.861148 2.522288 4.944584 6.633309 8.965668 0.000000 4.673128 6.032561 2.125167 3.715526 4.658219 3.933482 4.887914 5.169098 4.153021 4.216752 2.812592 3.787187 5.122052 4.308842 2.737041 3.401581 5.086383 3.985474 4.073438 3.512472 1.109315 4.276481 2.190035 5.083686 5.949004 5.934616 2.315542 4.263993 6.151893 5.067604 5.312300 6.693649 6.098085 4.558499 0.000000 4.456153 6.726311 2.122372 5.436611 4.654120 5.615025 4.971970 5.738654 4.188628 5.174134 2.834691 5.050967 5.143789 5.276302 2.741965 5.006564 5.095834 5.245192 4.077250 5.105524 1.109123 5.796408 2.189937 6.605820 5.896910 6.420345 2.334249 5.400386 6.172788 5.775980 5.203790 7.187595 6.101555 5.714229 1.801233 0.000000 5.995661 4.882200 3.455839 2.114914 3.689916 4.592192 5.214176 4.991204 4.219033 4.202441 3.700886 2.864268 4.326935 5.121142 3.218332 2.721728 3.923308 5.052512 3.343738 4.012399 4.151693 1.108106 4.925840 2.190292 6.022385 6.049000 4.181961 2.442272 5.130372 6.156542 6.645996 5.567386 4.518844 6.035199 3.701880 5.014145 0.000000 6.708438 4.587576 5.211371 2.114988 5.239997 4.685594 5.743258 5.055141 5.092578 4.259345 4.948600 2.882740 5.119085 5.208018 4.798800 2.767083 4.976540 5.153352 4.807327 4.101261 5.767309 1.108397 6.562527 2.189585 6.444750 6.010402 5.368295 2.382932 5.642730 6.244800 7.175795 5.348202 5.411159 6.146182 5.118965 6.576531 1.803728 0.000000 6.961556 6.758164 3.667096 6.283096 0.990000 8.418004 6.194554 6.936807 4.700396 6.945476 4.421449 6.113453 3.932295 8.048681 3.253279 6.554748 2.527113 8.399388 1.976141 7.720872 5.147030 5.239937 5.783265 5.639947 6.545425 8.004986 5.390600 5.390563 4.645174 8.817999 7.903533 6.865057 2.353667 9.361910 5.616244 5.600625 4.225256 5.575728 0.000000 6.992050 6.580577 5.541951 2.102780 7.237710 0.995001 6.846495 6.113078 6.553249 4.626459 5.753770 3.828612 7.377265 4.386050 5.858593 2.429917 7.468714 3.240344 6.765804 1.950098 4.996523 3.510312 5.311141 3.915912 7.895643 6.714181 5.369204 4.550416 8.164969 5.356929 7.230673 7.540023 8.308374 3.613624 3.993699 5.767479 4.072212 4.140430 8.007311 0.000000 6.721106 8.557858 3.383141 5.629905 5.888962 5.301367 7.202191 7.631117 6.422747 6.675215 5.011809 6.270754 7.303800 6.517147 4.589468 5.642841 7.026819 5.920775 5.777690 5.446626 2.168494 6.193018 1.105245 6.508164 8.218168 8.311231 4.498230 6.745471 8.376306 7.144863 7.332748 9.187378 7.944695 6.138998 2.535119 2.536265 5.686388 7.201292 6.869059 5.293987 0.000000 6.933360 8.705656 2.658865 6.177775 4.718787 6.543947 7.248880 7.933687 6.187563 7.212530 4.809926 6.697052 6.791035 7.370808 3.991668 6.308521 6.240885 7.026313 4.896816 6.482958 2.175585 6.329109 1.103262 6.573928 8.144820 8.736720 4.639589 6.904152 7.878350 8.029377 7.714764 9.205981 7.026691 7.443322 3.106334 2.535391 5.593770 7.318986 5.645486 6.388750 1.794167 0.000000 7.073194 8.184735 2.660517 4.745698 4.722329 5.184478 7.191277 7.534316 6.163057 6.564032 4.796410 5.809822 6.774073 6.716761 3.987706 5.137480 6.232628 6.149696 4.893092 5.328547 2.175185 4.985201 1.103369 5.054434 8.181720 8.388203 4.629691 6.062664 7.861473 7.539021 7.787289 8.827863 7.023127 6.603831 2.534841 3.105951 4.464243 6.052795 5.660416 4.860362 1.792700 1.788392 0.000000 8.523152 6.910575 5.382696 3.387554 4.957323 5.856752 7.662812 7.299963 6.649370 6.478095 6.180990 5.062802 6.478566 7.320787 5.450797 4.604732 5.787315 7.016635 5.222477 5.746571 6.126448 2.165098 6.409542 1.104961 8.381603 8.327831 6.679757 4.589949 7.146511 8.398846 9.148289 7.567253 6.004713 7.901609 5.775816 7.137485 2.538044 2.530494 5.203707 5.014404 7.168574 6.980650 5.591758 0.000000 8.703788 7.046789 6.071755 2.672477 6.314777 4.729232 7.965567 7.317336 7.208613 6.235563 6.684208 4.860265 7.325074 6.813952 6.220931 4.030191 6.909965 6.251649 6.340191 4.896480 6.430787 2.178659 6.667715 1.103735 8.787474 8.221815 6.935002 4.709954 7.990987 7.903720 9.180647 7.856212 7.305688 7.008350 5.820434 7.450042 3.108500 2.539084 6.716667 3.816773 7.194822 7.445215 5.827243 1.791413 0.000000 8.170123 7.236670 4.660635 2.682039 5.097815 4.654487 7.592200 7.272392 6.618816 6.199465 5.823881 4.850984 6.789061 6.754682 5.104065 4.006727 6.187245 6.179951 5.313004 4.834890 5.046374 2.176717 5.082787 1.103376 8.479610 8.249978 6.069823 4.736954 7.629722 7.840930 8.776295 8.000206 6.661267 6.924586 4.638431 6.127314 2.529365 3.106699 5.637928 3.761914 5.698313 5.773289 4.173055 1.788807 1.793555 0.000000 C18H22O6 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 0 312.1889999999998 AuxInfo=1/0/N:23,24,21,22,13,14,17,18,11,12,9,10,19,20,15,16,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s13;s14;s5s15s17;s6s16s18;s3;s4;s21;s22;s7;s8;s11;s12;s13;s14;s1;s2;s17;s18;s21;s21;s22;s22;s5;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375935 0.2265727 0.1688899 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= 17766 NPrTT= 90670 LenC2= 15863 LenP2D= 49470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.19D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 273 274 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.54320698569 -1148.62330395524 -0.080096969547 -1148.93001622763 -0.306712272390 -1148.95532851816 -0.025312290527 -1148.97202063475 -0.016692116596 -1148.97670313744 -0.004682502690 -1148.97678987980 -0.000086742351 -1148.97680826515 -0.000018385350 -1148.97657362974 0.000234635407 -1148.97657475342 -0.000001123683 -1148.97657522361 -0.000000470192 -1148.97657595900 -0.000000735382 -1148.97657600833 -0.000000049335 -1148.97657601282 -0.000000004487 -1148.97657601332 -0.000000000508 -1148.97657601336 -0.000000000038 -1148.97657601337 -0.000000000011 -1148.97657601 17 1.143517637955e+03 -7.061036283979e+03 2.581019740134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518585. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.19D+02 9.42D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.14D+02 1.71D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.04D+00 6.62D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.37D-04 1.39D-03. 93 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.41D-08 1.30D-05. 9 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 4.16D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.20D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 657 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.694 7.222 252.644 46.697 -6.052 188.543 353.209 19.899 498.800 119.632 -18.727 353.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6245.200S 2018-01-12T02:00:12.000+01:00 -18.79595 -18.79120 -18.78190 -18.78135 -18.77028 -18.76965 -9.96616 -9.96610 -9.96609 -9.95989 -9.95940 -9.95920 -9.95636 -9.94664 -9.90990 -9.90953 -9.90802 -9.90514 -9.90237 -9.90064 -9.90016 -9.89837 -9.89468 -9.88511 -0.97790 -0.97372 -0.95400 -0.95104 -0.94520 -0.93290 -0.77855 -0.77397 -0.71539 -0.70643 -0.69638 -0.68163 -0.66570 -0.66083 -0.63674 -0.59732 -0.58428 -0.57480 -0.54713 -0.53883 -0.53388 -0.51922 -0.49481 -0.49386 -0.48247 -0.46336 -0.45750 -0.45327 -0.43312 -0.42999 -0.42058 -0.41953 -0.41594 -0.40080 -0.39126 -0.38597 -0.38299 -0.36493 -0.36336 -0.35802 -0.35495 -0.34923 -0.34157 -0.33771 -0.33725 -0.32912 -0.32796 -0.32162 -0.32084 -0.31886 -0.30055 -0.29317 -0.29248 -0.28790 -0.28517 -0.27883 -0.27408 -0.27088 -0.26837 -0.23996 -0.22591 -0.21103 -0.20208 -0.17996 -0.17700 -0.03560 -0.03108 -0.02249 -0.01891 0.02441 0.02786 0.03113 0.03658 0.05971 0.08076 0.08595 0.09159 0.09260 0.09704 0.10150 0.10367 0.11219 0.11482 0.11777 0.13588 0.13909 0.14243 0.14793 0.15230 0.15365 0.15681 0.16004 0.16380 0.16929 0.17174 0.17683 0.18052 0.18257 0.18391 0.18689 0.19181 0.19439 0.19577 0.21736 0.22077 0.22276 0.23123 0.23890 0.24886 0.24939 0.26395 0.26450 0.27643 0.27770 0.28557 0.29092 0.29427 0.29696 0.30263 0.30897 0.31298 0.31594 0.31826 0.32920 0.33535 0.33736 0.35099 0.35744 0.36446 0.36782 0.37133 0.37282 0.38162 0.38512 0.38750 0.38985 0.39365 0.40243 0.40874 0.41308 0.41628 0.41968 0.42490 0.42747 0.43231 0.44749 0.45035 0.46214 0.46364 0.48078 0.48526 0.49501 0.50420 0.51784 0.52761 0.54025 0.55220 0.56048 0.57827 0.58149 0.58584 0.59914 0.61497 0.62905 0.63160 0.63851 0.65172 0.66367 0.67054 0.67371 0.70615 0.71222 0.71440 0.73262 0.73817 0.74522 0.75585 0.78031 0.79155 0.80175 0.81572 0.82858 0.84772 0.85092 0.86365 0.87378 0.88253 0.88682 0.89777 0.91402 0.91725 0.92630 0.93633 0.94469 0.96216 0.97150 0.97323 0.99621 1.00155 1.01316 1.01757 1.02810 1.05034 1.06568 1.06791 1.07543 1.08133 1.08376 1.09416 1.11575 1.11770 1.11946 1.13128 1.13787 1.15316 1.17789 1.18652 1.19164 1.20796 1.21589 1.23467 1.25611 1.28286 1.29663 1.32384 1.33930 1.38433 1.41590 1.47163 1.49284 1.73452 1.73833 1.74852 1.76401 1.80234 1.83600 22.26848 22.34571 22.50804 22.51749 22.53813 22.56461 22.57517 22.59296 22.62590 22.63164 22.63809 22.64454 22.66820 22.68607 22.71925 22.72982 22.79428 22.80936 41.51422 41.51767 41.52599 41.53559 41.56535 41.58407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.431582 -0.429943 -0.245673 -0.334064 -0.407764 -0.430912 -0.349911 -0.358752 0.577962 0.582754 -0.450954 -0.429212 -0.484981 -0.482419 0.229924 0.236154 -0.365744 -0.334821 0.111848 0.088485 -0.246371 -0.234156 -0.686132 -0.687595 0.215091 0.216879 0.301221 0.293012 0.221115 0.219402 0.338180 0.336229 0.216575 0.248230 0.223324 0.212517 0.240177 0.212127 0.351651 0.378394 0.207673 0.231509 0.228609 0.213373 0.226458 0.232114 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 O O O O O O C C C C C C C C C C C C C C C C C C -0.093402 -0.093715 -0.245673 -0.334064 -0.056114 -0.052518 -0.134819 -0.141873 0.577962 0.582754 -0.149733 -0.136200 -0.263866 -0.263017 0.229924 0.236154 -0.149168 -0.086591 0.111848 0.088485 0.189470 0.218147 -0.018342 -0.015649 0.00000 -6.49616292e-01 8.10639613e-01 -8.55718730e-01 2.06694166e+02 7.22201819e+00 2.52643631e+02 4.66970916e+01 -6.05249335e+00 1.88542689e+02 -6.7160 -5.9751 -0.0001 0.0004 0.0008 4.2934 9.2223 16.0462 19.4639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4134 15.6278 19.4540 61.3036 63.3443 68.0796 79.9315 96.4294 101.9661 108.5271 110.9081 146.1536 167.6580 188.7413 196.7386 221.1359 235.2458 240.8051 250.8240 266.6283 282.3343 285.9718 290.6134 312.2616 318.8297 326.6718 340.6016 347.0989 366.8905 398.6100 442.1083 448.4780 455.6705 489.6268 505.0934 510.6943 518.8458 552.5145 566.3808 586.1377 598.7272 624.1355 677.5086 685.3103 719.0575 728.9345 753.4553 777.8506 785.6434 802.9560 818.4493 824.7578 827.6295 852.4518 873.2165 877.3521 900.2631 903.8012 922.1730 930.7291 976.1566 985.2801 992.5340 1002.7006 1031.2003 1037.8530 1085.2666 1109.3184 1114.8759 1115.7414 1132.2843 1134.2564 1140.8900 1144.9534 1162.4649 1176.8259 1185.9137 1198.8362 1219.0728 1234.3539 1246.1565 1261.1807 1265.0485 1267.2284 1268.6247 1289.1708 1294.6942 1309.0498 1366.9702 1374.6802 1385.1906 1395.8276 1399.5091 1401.1096 1411.4016 1424.7334 1430.9906 1433.3938 1460.0421 1462.6544 1476.0696 1477.5606 1487.7829 1489.8233 1507.9708 1512.8352 1604.3027 1611.2430 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