Gaussian 09 GINC-KIMIK2021 CBGUSER 000106661 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20278.inp" -scrdir="/scratch/" chk=000106661.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106661 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 19 19 20 20 20 21 21 7 11 8 17 11 18 37 17 18 8 9 22 23 24 25 26 27 11 12 13 14 18 15 28 16 29 16 30 31 19 20 21 32 33 34 35 36 1.4268 1.3594 1.4316 1.361 1.2212 1.3602 0.981 1.2228 1.2338 1.5234 1.5211 1.0969 1.096 1.0964 1.0954 1.0961 1.0925 1.4848 1.3807 1.3819 1.3949 1.4572 1.3951 1.0861 1.3949 1.0869 1.395 1.0862 1.086 1.4895 1.4981 1.3412 1.0951 1.0949 1.0953 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 18 1 1 1 8 8 9 2 2 2 7 7 23 7 7 7 25 25 26 11 11 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 5 4 4 6 17 17 20 19 19 19 32 32 33 19 19 35 1 2 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 21 21 21 11 17 37 8 9 22 9 22 22 7 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 10 10 14 18 18 15 28 28 16 29 29 16 30 30 15 31 31 5 19 19 6 12 12 20 21 21 32 33 34 33 34 34 35 36 36 115.8505 115.6929 111.8427 108.3056 108.8701 109.3284 111.4647 108.433 110.3933 108.9447 109.729 108.4203 110.5698 109.5834 109.5576 111.7228 110.4882 113.2855 108.0363 107.4312 105.5515 120.3238 117.6873 121.9889 126.1743 110.5657 123.26 119.0135 122.2751 118.7114 118.9888 121.3988 119.6124 120.0202 121.8151 118.1592 120.0079 119.9962 119.996 119.9808 120.0364 119.9826 125.8792 109.5639 124.5569 122.3139 112.3668 125.3193 120.3227 117.3141 122.3632 110.5743 110.5604 111.9434 108.6708 107.4745 107.4796 120.8217 122.6752 116.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 17 17 17 8 8 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 12 12 13 13 11 11 13 13 11 11 12 12 10 10 18 18 10 10 14 14 10 10 28 28 12 12 29 29 13 13 30 30 2 2 5 5 17 17 17 21 21 21 17 17 20 20 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 7 7 7 11 11 8 8 8 17 17 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 8 9 22 3 10 7 23 24 5 19 6 12 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 1 3 1 3 14 18 14 18 15 28 15 28 16 29 16 29 4 6 4 6 16 30 16 30 15 31 15 31 14 31 14 31 20 21 20 21 32 33 34 32 33 34 35 36 35 36 178.9669 -59.6741 60.9987 0.0089 -179.9463 179.9959 58.8158 -60.8061 0.0038 -179.9516 0.0544 -179.9019 60.9726 -178.3623 -57.4979 -58.7718 61.8933 -177.2422 179.5106 -59.8243 61.0401 -43.0768 -163.3856 78.4244 76.3331 -43.9757 -162.1656 -163.0925 76.5987 -41.5912 -90.0549 89.9884 89.9432 -90.0136 -179.9982 -0.004 0.0038 179.9981 179.9783 0.0054 -0.0237 -179.9966 0.0257 179.153 -179.9688 -0.8415 149.9597 -29.995 -30.0461 149.9993 0.014 -179.9368 179.9874 0.0366 -0.035 179.7858 -179.1939 0.6269 0.0149 -179.8059 179.9658 0.1449 -0.0464 179.9533 179.9975 -0.0028 -60.1 60.2975 -179.9027 119.9003 -119.7021 0.0977 179.9965 0.0047 -0.0038 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10968 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00264 0.00366 0.00399 0.00633 0.00834 0.01077 0.01127 0.01462 0.01936 0.02035 0.02101 0.02152 0.02155 0.02172 0.02179 0.02236 0.02255 0.02690 0.02838 0.02946 0.03066 0.04278 0.04867 0.05416 0.05499 0.05716 0.05786 0.05918 0.06229 0.06666 0.07126 0.07305 0.07498 0.08690 0.11389 0.13775 0.14474 0.14947 0.15801 0.15920 0.15985 0.15996 0.16009 0.16012 0.16027 0.16045 0.16211 0.16406 0.16693 0.18219 0.19979 0.21968 0.22599 0.23393 0.23659 0.24120 0.24669 0.24845 0.24980 0.25199 0.25551 0.25900 0.26574 0.27070 0.27774 0.29589 0.30781 0.32848 0.33060 0.33404 0.33781 0.34054 0.34081 0.34143 0.34198 0.34296 0.34357 0.34613 0.34887 0.35194 0.35262 0.35268 0.35286 0.35334 0.35445 0.36810 0.37752 0.39639 0.42051 0.42694 0.43132 0.45961 0.46456 0.46799 0.48135 0.50853 0.52334 0.53304 0.54770 0.57678 0.60290 0.88071 0.91287 0.93240 RFO step: Lambda=-1.06393605D-08. 1 2 0.00121271 0.00000066 0.00000035 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 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 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 2.84352 2.62174 2.80364 2.65439 2.37337 2.65287 1.88163 2.37307 2.36420 2.88926 2.89823 2.09455 2.08808 2.08171 2.08241 2.08765 2.08100 2.83470 2.69511 2.67664 2.67886 2.83099 2.66516 2.06851 2.66682 2.06675 2.67040 2.06908 2.06923 2.83645 2.86348 2.57290 2.08898 2.09120 2.08493 2.06971 2.06996 2.04467 2.04420 1.89796 1.83762 1.92263 1.86773 1.99980 1.89676 1.93269 1.93757 1.90146 1.84153 1.91657 1.92987 1.93569 1.92339 1.91476 1.92749 1.90148 1.89781 1.89847 2.16939 2.02838 2.08391 2.16259 1.94655 2.17160 2.08234 2.14056 2.05517 2.10929 2.06189 2.11195 2.10761 2.07384 2.10164 2.08993 2.09325 2.09993 2.09228 2.09087 2.09998 2.14808 1.92785 2.20725 2.12560 1.94152 2.21396 2.07133 2.04572 2.16601 1.93139 1.92198 1.93060 1.87050 1.90348 1.90469 2.11902 2.10306 2.06110 2.84702 -1.27133 0.83085 -0.15642 3.05739 1.86218 -0.25048 -2.32973 0.05665 -3.08825 0.03963 3.11596 1.24032 -2.93912 -0.79746 -0.87486 1.22889 -2.91264 -3.04679 -0.94305 1.19861 -0.88376 -2.97735 1.21339 1.18403 -0.90956 -3.00201 -2.94638 1.24322 -0.84923 -0.53345 2.68080 2.54853 -0.52040 3.03302 -0.21953 -0.04718 2.98345 -3.05892 0.07156 0.02615 -3.12656 0.03170 -3.12507 -3.00434 0.12208 2.50848 -0.70244 -0.74244 2.32983 0.01121 3.14023 -3.11896 0.01007 0.00561 3.13608 -3.12057 0.00990 -0.02717 3.12560 3.12704 -0.00338 0.10361 -3.05442 -3.04143 0.08373 -1.04832 1.01653 3.12334 2.11093 -2.10741 -0.00059 -3.13394 0.00458 -0.00977 3.12875 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00003 -0.00002 0.00007 0.00006 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00005 0.00002 0.00025 0.00027 0.00028 0.00031 -0.00043 -0.00036 -0.00037 -0.00046 -0.00039 -0.00040 0.00005 0.00002 0.00008 0.00004 0.00000 -0.00004 -0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 0.00002 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-0.00048 -0.00040 -0.00041 -0.00054 -0.00046 -0.00046 -0.00003 -0.00001 0.00003 0.00004 2.84349 2.62168 2.80369 2.65449 2.37339 2.65277 1.88164 2.37306 2.36421 2.88927 2.89821 2.09456 2.08807 2.08170 2.08241 2.08765 2.08100 2.83471 2.69508 2.67664 2.67885 2.83106 2.66515 2.06851 2.66683 2.06676 2.67041 2.06908 2.06924 2.83642 2.86348 2.57290 2.08901 2.09120 2.08493 2.06971 2.06996 2.04475 2.04412 1.89801 1.83760 1.92265 1.86772 1.99982 1.89671 1.93271 1.93763 1.90143 1.84148 1.91653 1.92987 1.93576 1.92340 1.91473 1.92750 1.90147 1.89783 1.89847 2.16931 2.02843 2.08393 2.16260 1.94654 2.17162 2.08234 2.14062 2.05512 2.10928 2.06187 2.11198 2.10759 2.07388 2.10161 2.08992 2.09326 2.09993 2.09230 2.09085 2.09998 2.14804 1.92784 2.20730 2.12566 1.94148 2.21392 2.07136 2.04571 2.16599 1.93134 1.92202 1.93060 1.87057 1.90345 1.90466 2.11903 2.10309 2.06106 2.84698 -1.27134 0.83088 -0.15649 3.05723 1.86150 -0.25113 -2.33041 0.05645 -3.08846 0.03994 3.11620 1.24043 -2.93904 -0.79733 -0.87478 1.22893 -2.91254 -3.04672 -0.94301 1.19870 -0.88389 -2.97746 1.21330 1.18391 -0.90966 -3.00209 -2.94653 1.24309 -0.84934 -0.53262 2.68154 2.54940 -0.51962 3.03313 -0.21929 -0.04712 2.98365 -3.05902 0.07148 0.02608 -3.12660 0.03169 -3.12505 -3.00448 0.12197 2.50687 -0.70413 -0.74392 2.32827 0.01122 3.14021 -3.11897 0.01003 0.00556 3.13607 -3.12065 0.00986 -0.02713 3.12561 3.12711 -0.00333 0.10378 -3.05421 -3.04127 0.08393 -1.04880 1.01613 3.12294 2.11040 -2.10786 -0.00105 -3.13397 0.00457 -0.00975 3.12880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.007598 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566898e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 19 19 20 20 20 21 21 7 11 8 17 11 18 37 17 18 8 9 22 23 24 25 26 27 11 12 13 14 18 15 28 16 29 16 30 31 19 20 21 32 33 34 35 36 1.5047 1.3874 1.4836 1.4046 1.2559 1.4038 0.9957 1.2558 1.2511 1.5289 1.5337 1.1084 1.105 1.1016 1.102 1.1047 1.1012 1.5001 1.4262 1.4164 1.4176 1.4981 1.4103 1.0946 1.4112 1.0937 1.4131 1.0949 1.095 1.501 1.5153 1.3615 1.1054 1.1066 1.1033 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 18 1 1 1 8 8 9 2 2 2 7 7 23 7 7 7 25 25 26 11 11 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 5 4 4 6 17 17 20 19 19 19 32 32 33 19 19 35 1 2 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 21 21 21 11 17 37 8 9 22 9 22 22 7 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 10 10 14 18 18 15 28 28 16 29 29 16 30 30 15 31 31 5 19 19 6 12 12 20 21 21 32 33 34 33 34 34 35 36 36 117.1508 117.1241 108.7449 105.2879 110.1583 107.0128 114.5802 108.6762 110.7349 111.0144 108.9458 105.5118 109.8112 110.5733 110.9071 110.2018 109.7079 110.4371 108.9466 108.7365 108.7746 124.2967 116.2173 119.3993 123.9072 111.5293 124.4237 119.3095 122.645 117.7528 120.8532 118.1378 121.0059 120.757 118.8221 120.4151 119.7444 119.9345 120.3171 119.879 119.7981 120.3199 123.0757 110.4576 126.4664 121.7877 111.2409 126.8505 118.6785 117.2109 124.1033 110.6608 110.1213 110.615 107.1718 109.0616 109.1305 121.4111 120.4965 118.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 17 17 17 8 8 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 12 12 13 13 11 11 13 13 11 11 12 12 10 10 18 18 10 10 14 14 10 10 28 28 12 12 29 29 13 13 30 30 2 2 5 5 17 17 17 21 21 21 17 17 20 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 7 7 7 11 11 8 8 8 17 17 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 8 9 22 3 10 7 23 24 5 19 6 12 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 1 3 1 3 14 18 14 18 15 28 15 28 16 29 16 29 4 6 4 6 16 30 16 30 15 31 15 31 14 31 14 31 20 21 20 21 32 33 34 32 33 34 35 36 35 163.1222 -72.842 47.6042 -8.9619 175.1757 106.6953 -14.3512 -133.4836 3.2457 -176.9437 2.2707 178.5314 71.0652 -168.3991 -45.6912 -50.1257 70.41 -166.882 -174.5683 -54.0325 68.6754 -50.6355 -170.5894 69.522 67.8401 -52.1139 -172.0024 -168.8149 71.2311 -48.6574 -30.5643 153.5988 146.0201 -29.8168 173.7794 -12.5781 -2.7034 170.9391 -175.2634 4.1001 1.498 -179.1385 1.8161 -179.0533 -172.136 6.9946 143.7255 -40.2469 -42.5384 133.4892 0.6421 179.9219 -178.7031 0.5767 0.3212 179.6841 -178.7956 0.5674 -1.5567 179.0837 179.1662 -0.1934 5.9365 -175.0056 -174.2608 4.7971 -60.0642 58.2427 178.9544 120.9476 -120.7455 -0.0338 -179.5618 0.2625 -0.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797158 0.000000 2.302010 4.787135 0.000000 4.436499 5.401182 4.802689 0.000000 4.765738 2.301773 6.840940 7.480740 0.000000 3.366368 4.802734 2.969099 2.273021 7.097766 0.000000 1.426805 2.405492 2.718782 5.442229 4.212867 4.044936 0.000000 2.392055 1.431618 4.213607 6.104635 2.714848 5.106520 1.523404 0.000000 2.398635 2.885471 2.789757 5.189430 4.878516 3.450534 1.521118 2.516043 0.000000 2.339010 4.879327 2.384343 3.583687 6.867931 2.965731 3.662970 4.714689 4.194853 0.000000 1.359437 4.066854 1.221217 4.158080 6.115655 2.793841 2.361210 3.656088 2.845692 1.484838 0.000000 3.180593 5.238206 3.254979 2.341396 7.321400 2.392556 4.477334 5.422278 4.694944 1.380705 2.486212 0.000000 3.146036 5.710459 3.219036 4.713471 7.441531 4.328662 4.434540 5.371210 5.253714 1.381890 2.453805 2.416090 0.000000 4.404912 6.342151 4.518627 2.722178 8.287956 3.565387 5.770270 6.603503 6.076777 2.391704 3.759843 1.394883 2.789717 0.000000 4.380342 6.737810 4.492905 4.913721 8.394682 5.071958 5.737428 6.562003 6.518342 2.392583 3.738695 2.789867 1.395072 2.415876 0.000000 4.893104 7.014845 5.021518 4.091750 8.782466 4.765851 6.303663 7.102202 6.866888 2.762435 4.247017 2.416292 2.416332 1.394927 1.394957 0.000000 4.060172 1.360971 6.133647 6.324735 1.222797 6.021186 3.666874 2.364575 4.153931 6.063764 5.368523 6.359607 6.793127 7.339923 7.718955 7.965543 0.000000 3.429227 4.947450 3.460697 1.360234 7.161210 1.233768 4.448354 5.362182 4.221492 2.485643 2.908919 1.457182 3.759900 2.453975 4.246803 3.738853 6.072739 0.000000 4.868033 2.329888 6.883185 5.986879 2.404157 6.108705 4.719011 3.661652 4.930653 6.546691 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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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85930 0.94904 0.87818 1.01624 1.20521 1.23859 0.13078 0.38436 0.42548 1.13230 0.85931 0.94731 0.88414 1.13609 1.08291 1.24088 0.28696 0.23555 0.42758 1.13250 0.85914 0.97643 0.85369 1.28068 1.07865 1.03491 0.41643 0.28661 0.27639 1.13228 0.85945 0.94999 0.87301 1.22581 1.08560 1.16787 0.46256 0.28398 0.37135 1.13247 0.85921 0.97364 0.83914 1.13976 1.22318 1.04030 0.34192 0.36099 0.31924 1.13249 0.85917 0.97222 0.86590 1.06003 1.21543 1.11638 0.35809 0.36040 0.29025 1.17435 0.81405 0.74719 0.53479 0.80138 0.88088 0.90319 0.01523 0.08600 0.05123 1.17431 0.81410 0.74661 0.61537 0.92670 0.73453 0.96759 0.10466 0.04158 0.19005 1.17415 0.81430 0.72439 0.69411 0.94705 0.94806 0.85339 0.21076 0.25131 0.12262 1.17424 0.81369 0.76054 0.39109 0.85697 0.89658 0.89804 0.07400 -0.13037 -0.02203 1.17447 0.81374 0.80244 0.25959 0.83829 0.85114 0.81379 0.06249 0.13006 0.11145 1.17422 0.81378 0.75588 0.42197 0.86779 0.92245 0.87705 0.08531 -0.06272 0.04485 1.17432 0.81399 0.75452 0.53096 0.83692 0.92822 0.88036 0.14447 0.21755 0.10256 1.17436 0.81395 0.75688 0.53636 0.82694 0.92358 0.87636 0.12566 0.18143 0.10756 1.17440 0.81409 0.75983 0.50753 0.82572 0.90048 0.89231 0.15556 0.01204 0.18293 1.17437 0.81412 0.75667 0.51243 0.84201 0.90736 0.87858 0.19618 0.07198 0.07663 1.17451 0.81390 0.80697 0.20371 0.79233 0.91822 0.78571 0.11475 0.07661 0.13640 1.17451 0.81374 0.80556 0.21729 0.78309 0.80475 0.90436 0.17808 0.07851 0.15575 1.17441 0.81399 0.76516 0.34137 0.90153 0.86928 0.81784 -0.04368 -0.04919 0.07805 1.17416 0.81427 0.72594 0.71789 0.91722 0.91776 0.91419 0.19124 0.19247 0.20233 1.17442 0.81413 0.75812 0.62991 0.89466 0.93060 0.79733 0.16305 0.24987 0.24174 0.51752 0.25621 0.51408 0.25490 0.51553 0.23896 0.50823 0.23735 0.51441 0.27165 0.50946 0.20609 0.51808 0.22411 0.51560 0.21322 0.51936 0.23656 0.51914 0.23735 0.50993 0.24436 0.51085 0.25149 0.51384 0.26889 0.51828 0.25415 0.51271 0.22900 0.47655 0.13642 -1.3531 -2.5687 1.0178 3.0765 -123.8334 -109.2940 -121.5960 2.8913 -17.7880 9.2805 -5.5923 8.9471 -3.3549 2.8913 -17.7880 9.2805 -106.9274 -10.1983 14.5963 14.3494 -64.2583 14.5343 -32.8839 -15.7507 -6.4646 -22.8240 -6395.4312 -1774.0953 -1149.2644 -90.4842 -227.3992 48.1586 86.0091 -52.2350 62.7560 -1234.7687 -1213.1061 -448.9882 -51.5733 -22.7512 23.3926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959834 0.000000 2.333710 5.068420 0.000000 3.756076 4.293114 5.495646 0.000000 4.823917 2.339932 6.446750 6.495966 0.000000 2.849004 3.790156 4.142845 2.320844 5.618834 0.000000 1.504724 2.483072 2.796548 4.906516 3.714078 3.717366 0.000000 2.411437 1.483625 4.222837 4.983578 2.780158 4.327694 1.528929 0.000000 2.491372 2.944610 3.204927 5.302475 3.585258 3.537213 1.533675 2.576931 0.000000 2.387972 5.136733 2.440820 3.659800 7.140363 3.117030 3.788310 4.773807 4.391811 0.000000 1.387367 4.318084 1.255936 4.272943 6.050422 3.179934 2.468657 3.693240 3.107665 1.500058 0.000000 2.889134 5.015174 3.705451 2.395601 7.186044 2.461213 4.354101 5.050918 4.856532 1.426189 2.587501 0.000000 3.597620 6.452167 2.906084 4.812104 8.416391 4.456982 4.892294 5.926130 5.547987 1.416415 2.476630 2.454289 0.000000 4.251558 6.245575 4.882340 2.824672 8.482978 3.572707 5.738982 6.345544 6.271399 2.454179 3.860433 1.417593 2.816052 0.000000 4.766379 7.450691 4.309895 5.041200 9.546570 5.147780 6.159701 7.066972 6.816605 2.458502 3.791823 2.840162 1.410344 2.444452 0.000000 5.025687 7.357158 5.128492 4.215763 9.572553 4.791869 6.512875 7.241834 7.124568 2.837882 4.332071 2.459117 2.442030 1.411221 1.413113 0.000000 4.201881 1.404641 6.107101 5.321679 1.255775 4.637851 3.430206 2.464628 3.404410 6.393968 5.495488 6.244479 7.733578 7.478181 8.759018 8.643423 0.000000 2.823843 4.093946 4.250904 1.403837 6.219313 1.251079 4.048529 4.526960 4.304694 2.565810 3.091800 1.498097 3.843318 2.496336 4.329713 3.802843 5.170676 0.000000 5.066857 2.387416 7.065160 5.129220 2.463838 4.668916 4.604034 3.770878 4.393500 6.975443 6.316207 6.533955 8.373984 7.631608 9.252741 8.922045 1.500982 5.235102 0.000000 4.847726 2.722584 6.949366 3.890556 3.782423 3.843946 4.848075 4.194786 4.752277 6.354392 6.011873 5.644148 7.753640 6.573392 8.450880 7.930558 2.594612 4.247564 1.515289 0.000000 6.351470 3.634376 8.243679 6.373193 2.878444 5.850059 5.743951 4.898270 5.356381 8.285281 7.576310 7.844609 9.687671 8.929373 10.580483 10.238114 2.444510 6.505505 1.361518 2.542308 0.000000 2.113923 3.428198 2.543183 5.801257 4.349150 4.649002 1.108386 2.156724 2.187318 4.069140 2.635332 4.918313 4.918464 6.255711 6.260548 6.829509 4.300780 4.890654 5.590337 5.924624 6.669849 0.000000 3.381486 2.118158 4.856737 6.050162 2.293471 5.285373 2.168807 1.104962 2.917576 5.754130 4.549452 6.123426 6.845657 7.434176 8.043828 8.296352 2.507546 5.591363 3.986373 4.753432 4.887480 2.449732 0.000000 2.535366 2.070946 4.430770 4.879851 3.626687 4.690525 2.175969 1.101591 3.511897 4.668929 3.782114 4.925420 5.712013 6.095423 6.756477 6.914688 3.219588 4.591968 4.387541 4.607283 5.564707 2.556530 1.817466 0.000000 2.670226 2.702572 3.764623 4.620818 3.568275 2.752562 2.175714 2.901974 1.101964 4.388494 3.380609 4.535342 5.677149 5.909543 6.818716 6.918180 3.089066 3.696247 3.739423 3.907655 4.731298 3.093204 3.415807 3.812476 0.000000 3.443125 3.154386 4.095923 6.202851 3.004480 4.496340 2.171481 2.775177 1.104737 5.469325 4.134233 5.934860 6.594220 7.349848 7.887340 8.215534 3.200695 5.308810 4.310501 5.004683 5.059901 2.597338 2.687967 3.829267 1.795913 0.000000 2.824531 3.998949 2.668084 5.742121 4.630525 3.770436 2.178142 3.516159 1.101218 4.220911 2.921172 4.885417 5.213884 6.267647 6.520683 6.972719 4.495365 4.559173 5.413081 5.669295 6.343272 2.462749 3.849960 4.337658 1.790698 1.793380 0.000000 3.879449 6.827894 2.574457 5.762719 8.617680 5.172907 4.947096 6.091154 5.610963 2.160262 2.624328 3.435875 1.094607 3.910452 2.185797 3.441572 8.076370 4.717594 8.868323 8.405766 10.157997 4.735644 6.894435 5.904931 5.934181 6.585090 5.152174 0.000000 4.927973 6.493524 5.833756 2.513389 8.747994 3.767921 6.373465 6.815842 6.841497 3.439930 4.747068 2.168077 3.909677 1.093677 3.438685 2.179546 7.652457 2.671430 7.600119 6.387412 8.851943 7.009591 7.918762 6.567306 6.333884 7.889703 6.938074 5.004017 0.000000 5.706020 8.457950 4.970379 6.109955 10.519638 6.217692 7.039086 7.979803 7.716322 3.447534 4.650032 3.935020 2.174635 3.438924 1.094910 2.181228 9.776173 5.423348 10.318489 9.538856 11.648362 7.018875 8.916527 7.631336 7.793974 8.767144 7.344707 2.520616 4.347768 0.000000 6.089282 8.310119 6.203020 4.869312 10.561182 5.688731 7.584206 8.253722 8.197369 3.932825 5.426308 3.447626 3.437001 2.174024 2.181325 1.094991 9.590594 4.666688 9.785353 8.705965 11.089456 7.907679 9.319024 7.878703 7.949013 9.288941 8.051319 4.353005 2.509085 2.518591 0.000000 4.688287 2.640029 6.939513 3.501196 4.108917 4.023601 4.853146 4.031560 5.097087 6.136733 5.905188 5.377861 7.486525 6.213075 8.107743 7.544051 2.887649 4.101905 2.167982 1.105443 3.265304 5.882386 4.685053 4.178137 4.376744 5.435530 6.035731 8.173576 6.000767 9.180078 8.278815 0.000000 4.189801 2.699292 6.146654 3.254845 4.045959 2.799275 4.341225 4.036012 4.107100 5.513485 5.216092 4.805236 6.921351 5.786272 7.630097 7.139217 2.866774 3.363535 2.162036 1.106617 3.258922 5.448433 4.730739 4.525416 3.150625 4.535125 4.903758 7.584285 5.660228 8.721456 7.946243 1.780151 0.000000 5.867149 3.816853 7.918300 4.389858 4.614745 4.490074 5.917018 5.293469 5.708233 7.196613 6.966370 6.355018 8.585842 7.152083 9.186616 8.546538 3.522128 4.901872 2.165782 1.103298 2.668812 7.002423 5.812079 5.694412 4.788985 5.930095 6.575718 9.297449 6.821617 10.280128 9.243849 1.798860 1.800587 0.000000 7.149695 4.530570 9.064103 6.660213 3.973175 6.278819 6.675979 5.878228 6.235889 8.921506 8.338263 8.340354 10.335477 9.325680 11.139859 10.681794 3.465330 6.925697 2.146540 2.800294 1.095243 7.647561 5.945856 6.494998 5.497591 6.006535 7.175553 10.880208 9.129847 12.223995 11.472057 3.567995 3.567708 2.467736 0.000000 6.753003 4.002236 8.518216 7.258748 2.550644 6.575979 5.921093 5.040877 5.490105 8.840585 7.978395 8.547004 10.218854 9.708041 11.203484 10.970857 2.632958 7.278071 2.137121 3.534082 1.095377 6.730798 4.786810 5.773922 5.039389 4.980241 6.473256 10.591812 9.715149 12.249166 11.867708 4.182056 4.169468 3.760379 1.878634 0.000000 4.152062 4.043374 6.024800 0.995718 6.085192 2.386227 5.071495 4.998006 5.289977 4.443470 4.843323 3.257058 5.681459 3.768315 5.987961 5.173381 4.862689 1.964843 4.431076 3.075803 5.596573 6.067435 5.994819 5.027030 4.471573 6.083990 5.836347 6.589579 3.375216 7.065279 5.806233 2.795869 2.487875 3.451172 5.786923 6.542383 0.000000 0.5885359 0.1793918 0.1472272 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10926 LenP2D= 34660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1030.75331079148 -1030.89188574646 -0.138574954984 -1030.95003673383 -0.058150987360 -1030.39128274692 0.558753986910 -1031.20317964557 -0.811896898659 -1031.23289243250 -0.029712786924 -1031.23952186351 -0.006629431010 -1031.24033608009 -0.000814216577 -1031.24037892880 -0.000042848713 -1031.24038411159 -0.000005182793 -1031.24051536081 -0.000131249217 -1031.24051517595 0.000000184856 -1031.24051567159 -0.000000495634 -1031.24051577019 -0.000000098607 -1031.24051580294 -0.000000032749 -1031.24051580389 -0.000000000945 -1031.24051580397 -0.000000000078 -1031.24051580400 -0.000000000038 -1031.24051580 18 1.028048048139e+03 -5.788710154277e+03 2.041517712631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32351071e-01 -1.01061072e+00 4.00437431e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002918323 -0.016830558 0.025910842 -0.013295746 -0.006255668 -0.013909780 -0.011315507 0.037406341 -0.021429062 -0.001868399 -0.030071348 0.008803914 0.024439502 0.034054179 0.027301456 0.013796032 0.018722162 -0.024713356 0.029172207 0.010329739 -0.021984218 -0.016012212 0.017237547 0.010878041 0.007716176 0.007088415 -0.017933463 0.017500742 0.021556465 -0.005676533 -0.014590112 -0.022428691 0.011131919 -0.007823564 -0.021886235 0.000148699 -0.008307555 0.005427509 0.014526297 -0.011911916 -0.013933097 0.005813474 -0.006499338 0.004193411 0.011281958 -0.006956554 -0.007204406 0.003241594 -0.004530819 -0.042140815 -0.018447739 -0.001209338 0.006315661 0.003487091 -0.004867030 -0.001138653 -0.003206374 -0.003089463 -0.002045268 -0.002249952 0.015177841 -0.010142759 0.005306730 -0.001351291 0.007430411 0.001715006 0.002737541 0.005735390 -0.000476234 0.002004769 0.003184895 0.006847271 0.000948310 -0.004694317 0.001042323 0.008022950 0.000670122 -0.000305670 -0.005311474 0.000745202 0.001267210 0.002590939 0.005141395 0.000819104 0.003310900 -0.003257493 -0.004603115 -0.002816744 0.001699549 0.005378140 -0.003906948 -0.003954575 0.002384741 -0.007253874 0.002090770 0.000097240 -0.004237333 0.003858760 -0.004952061 0.003956379 -0.004883329 0.000498864 0.001437517 -0.006890685 -0.001726338 0.003061025 0.005679934 0.003992316 0.004200709 -0.000809961 -0.010260333 0.042140815 0.012422855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.27416470729 -1031.27418060663 -0.000015899341 -1031.27417982347 0.000000783163 -1031.27418073781 -0.000000914344 -1031.27418076205 -0.000000024236 -1031.27418076968 -0.000000007631 -1031.27418077010 -0.000000000419 -1031.27418077014 -0.000000000036 -1031.27418077014 -0.000000000004 -1031.27418077 9 1.026472644032e+03 -5.776261689232e+03 2.036373558468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85925 0.94863 0.91620 0.97971 1.20735 1.22958 0.16044 0.39729 0.44955 1.13240 0.85927 0.94836 0.91334 1.10310 1.11583 1.19628 0.28250 0.31655 0.40008 1.13253 0.85915 0.97466 0.86497 1.29791 1.05046 1.02657 0.44710 0.23577 0.35979 1.13237 0.85936 0.95385 0.89743 1.13496 1.09230 1.21463 0.37384 0.32414 0.44327 1.13253 0.85916 0.97509 0.85530 1.15341 1.13569 1.08830 0.35833 0.29173 0.39981 1.13254 0.85913 0.97539 0.86896 1.13321 1.19787 1.04187 0.34730 0.41684 0.26382 1.17450 0.81402 0.75219 0.54119 0.73534 0.88021 0.91358 0.00843 0.08229 0.05299 1.17438 0.81408 0.74410 0.65101 0.93593 0.74194 0.92033 0.11254 0.08789 0.17118 1.17419 0.81431 0.72399 0.70628 0.93547 0.95057 0.84550 0.20550 0.24269 0.12267 1.17434 0.81378 0.75238 0.49865 0.90396 0.90272 0.79823 -0.02296 -0.16242 0.19762 1.17458 0.81378 0.80175 0.25888 0.83872 0.86829 0.74970 0.05019 0.08788 0.15299 1.17433 0.81382 0.75509 0.46594 0.88573 0.91625 0.80543 -0.04544 -0.16844 0.17210 1.17440 0.81399 0.75621 0.56123 0.89109 0.96201 0.75311 0.04970 0.18656 0.21014 1.17440 0.81400 0.75653 0.55321 0.89794 0.95478 0.75424 0.02414 0.18710 0.20892 1.17442 0.81413 0.75819 0.52766 0.92497 0.91781 0.75920 0.13900 -0.02109 0.22453 1.17443 0.81413 0.75853 0.52464 0.91645 0.92525 0.75914 0.09819 0.02170 0.22581 1.17465 0.81387 0.80800 0.26930 0.77632 0.91527 0.74756 0.10783 0.07746 0.14501 1.17464 0.81377 0.80380 0.29119 0.84832 0.77870 0.80761 0.14695 0.13124 0.11050 1.17446 0.81405 0.76471 0.35669 0.91393 0.85750 0.79317 -0.08649 -0.12961 0.16416 1.17419 0.81427 0.72205 0.74838 0.90523 0.89420 0.93335 0.18852 0.17946 0.22658 1.17446 0.81417 0.75828 0.64122 0.91267 0.94265 0.74487 0.14449 0.27985 0.22559 0.51002 0.25487 0.50462 0.25318 0.51131 0.24938 0.50551 0.23453 0.50663 0.26119 0.50842 0.23342 0.51037 0.21516 0.51206 0.22250 0.51446 0.24437 0.51448 0.24544 0.50614 0.25561 0.50482 0.23828 0.51038 0.27261 0.51284 0.25628 0.50730 0.23534 0.47316 0.13882 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280417 -0.267701 -0.248919 -0.426158 -0.249353 -0.236928 0.045248 -0.353375 -0.721170 0.143693 0.203240 0.225181 -0.358438 -0.325260 -0.218821 -0.218273 0.164731 0.093281 0.377436 -0.786227 -0.638260 0.235111 0.242198 0.239306 0.259963 0.232190 0.258158 0.274463 0.265435 0.241173 0.240077 0.238249 0.256898 0.217012 0.230883 0.257359 0.388020 0.00000 -7.27184576e-01 -1.20649662e+00 7.34937756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8483 -3.0666 1.8680 4.0386 -110.5059 -114.4819 -125.4112 -3.7427 -7.3032 6.2035 6.2938 2.3177 -8.6115 -3.7427 -7.3032 6.2035 -176.7604 -47.0201 1.4682 10.3474 -59.4432 20.5733 -0.3111 10.1178 2.7096 9.3472 -6533.5274 -1948.0063 -572.3154 -88.7756 143.3490 175.7841 33.2771 476.8615 -31.3342 -1398.6429 -1251.7921 -423.4722 59.7355 99.5399 53.4906 0 -1031.2741808 7.088E-9 1.191E-5 4.6792938,1.7231734,-6.4024672,-2.7825986,-5.4297317,4.6121322 C01 [X(C15H16O6)] -0.7271846 -1.2064966 0.7349378 @ -0.000032364 0.000013819 -0.000005130 -0.000041233 -0.000012467 0.000015187 -0.000004585 0.000013904 -0.000001171 -0.000007640 0.000022648 -0.000017588 -0.000014785 -0.000011802 0.000005761 0.000000240 0.000005612 -0.000010440 0.000013156 -0.000003979 -0.000011378 -0.000005742 0.000007552 0.000010091 -0.000003754 -0.000004962 0.000006788 -0.000007007 -0.000004716 0.000009405 0.000046292 -0.000023076 0.000008427 -0.000007052 0.000013129 -0.000007432 -0.000002598 -0.000000110 0.000002667 -0.000002438 0.000001353 -0.000004026 0.000000919 0.000004954 -0.000003820 0.000001834 0.000002412 -0.000001905 0.000063110 0.000007228 -0.000029881 0.000012404 -0.000027051 0.000021409 -0.000010260 0.000000006 0.000008829 0.000000520 -0.000001999 -0.000005042 -0.000004786 0.000000718 0.000002784 0.000001755 0.000001284 0.000008808 0.000002704 -0.000004908 -0.000000156 -0.000002063 -0.000002739 0.000002591 0.000001994 0.000000569 0.000001800 0.000002707 0.000003599 0.000004708 0.000003696 0.000002252 0.000003258 0.000002704 0.000002362 0.000000336 -0.000003424 0.000001096 -0.000004624 0.000000868 0.000002459 0.000000524 -0.000001441 0.000001589 -0.000004601 -0.000001110 -0.000001778 0.000001250 -0.000003094 -0.000001199 -0.000001350 -0.000002535 -0.000000438 -0.000003778 0.000000663 -0.000001928 -0.000001649 0.000002196 -0.000004952 -0.000000017 0.000000155 -0.000000443 -0.000000635 276.15689999999984 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000106661 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7170.inp" -scrdir="/scratch/" chk=000106661-Freq.chk nprocshared=8 mem=21GB #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 000106661 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000038 0.142296 0.028380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.466163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.1413306114 242 568 242 77 77 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 37 37 37 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 0 276.15689999999984 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959834 0.000000 2.333709 5.068420 0.000000 3.756075 4.293113 5.495645 0.000000 4.823918 2.339933 6.446750 6.495966 0.000000 2.849004 3.790156 4.142844 2.320844 5.618834 0.000000 1.504725 2.483072 2.796548 4.906515 3.714077 3.717366 0.000000 2.411437 1.483625 4.222836 4.983578 2.780159 4.327694 1.528929 0.000000 2.491373 2.944611 3.204927 5.302475 3.585258 3.537213 1.533675 2.576930 0.000000 2.387972 5.136733 2.440820 3.659800 7.140363 3.117030 3.788310 4.773807 4.391812 0.000000 1.387366 4.318084 1.255935 4.272943 6.050422 3.179935 2.468657 3.693240 3.107665 1.500058 0.000000 2.889133 5.015174 3.705451 2.395601 7.186044 2.461212 4.354101 5.050918 4.856532 1.426189 2.587502 0.000000 3.597619 6.452166 2.906084 4.812104 8.416391 4.456982 4.892294 5.926130 5.547987 1.416415 2.476630 2.454289 0.000000 4.251557 6.245574 4.882340 2.824671 8.482978 3.572707 5.738982 6.345544 6.271399 2.454179 3.860434 1.417593 2.816052 0.000000 4.766379 7.450691 4.309894 5.041200 9.546569 5.147780 6.159701 7.066972 6.816605 2.458502 3.791823 2.840162 1.410343 2.444453 0.000000 5.025686 7.357158 5.128492 4.215762 9.572553 4.791869 6.512875 7.241834 7.124568 2.837881 4.332072 2.459117 2.442031 1.411221 1.413114 0.000000 4.201881 1.404641 6.107100 5.321678 1.255775 4.637851 3.430206 2.464628 3.404409 6.393968 5.495488 6.244478 7.733577 7.478181 8.759018 8.643423 0.000000 2.823843 4.093946 4.250904 1.403837 6.219313 1.251080 4.048530 4.526960 4.304695 2.565810 3.091800 1.498097 3.843318 2.496335 4.329713 3.802843 5.170676 0.000000 5.066857 2.387416 7.065159 5.129219 2.463837 4.668916 4.604033 3.770878 4.393500 6.975443 6.316207 6.533955 8.373984 7.631608 9.252741 8.922044 1.500982 5.235102 0.000000 4.847726 2.722584 6.949365 3.890556 3.782422 3.843946 4.848074 4.194786 4.752277 6.354392 6.011873 5.644147 7.753639 6.573391 8.450879 7.930557 2.594612 4.247564 1.515288 0.000000 6.351470 3.634376 8.243679 6.373193 2.878444 5.850059 5.743951 4.898270 5.356381 8.285282 7.576311 7.844609 9.687671 8.929373 10.580483 10.238114 2.444511 6.505505 1.361518 2.542308 0.000000 2.113924 3.428198 2.543182 5.801257 4.349151 4.649003 1.108387 2.156724 2.187319 4.069140 2.635332 4.918313 4.918464 6.255711 6.260548 6.829509 4.300780 4.890655 5.590337 5.924624 6.669850 0.000000 3.381486 2.118158 4.856736 6.050162 2.293471 5.285373 2.168806 1.104962 2.917575 5.754130 4.549452 6.123426 6.845656 7.434176 8.043828 8.296351 2.507546 5.591363 3.986372 4.753431 4.887480 2.449732 0.000000 2.535367 2.070946 4.430769 4.879851 3.626687 4.690526 2.175969 1.101591 3.511897 4.668929 3.782114 4.925420 5.712012 6.095423 6.756477 6.914687 3.219588 4.591968 4.387541 4.607283 5.564707 2.556530 1.817466 0.000000 2.670227 2.702573 3.764622 4.620818 3.568275 2.752562 2.175714 2.901975 1.101964 4.388494 3.380609 4.535342 5.677148 5.909543 6.818716 6.918179 3.089066 3.696247 3.739423 3.907655 4.731299 3.093204 3.415807 3.812476 0.000000 3.443126 3.154387 4.095923 6.202851 3.004480 4.496341 2.171482 2.775178 1.104737 5.469326 4.134234 5.934860 6.594220 7.349848 7.887341 8.215534 3.200695 5.308811 4.310501 5.004683 5.059901 2.597339 2.687967 3.829268 1.795913 0.000000 2.824532 3.998949 2.668084 5.742121 4.630525 3.770436 2.178142 3.516158 1.101218 4.220911 2.921172 4.885417 5.213884 6.267647 6.520683 6.972719 4.495364 4.559173 5.413080 5.669294 6.343272 2.462749 3.849959 4.337657 1.790697 1.793380 0.000000 3.879449 6.827894 2.574457 5.762719 8.617680 5.172908 4.947096 6.091154 5.610963 2.160262 2.624328 3.435876 1.094608 3.910453 2.185797 3.441573 8.076370 4.717595 8.868323 8.405766 10.157997 4.735643 6.894435 5.904930 5.934181 6.585091 5.152174 0.000000 4.927973 6.493524 5.833756 2.513389 8.747994 3.767921 6.373465 6.815842 6.841498 3.439931 4.747069 2.168077 3.909677 1.093677 3.438685 2.179546 7.652457 2.671430 7.600119 6.387412 8.851943 7.009591 7.918762 6.567306 6.333884 7.889703 6.938074 5.004018 0.000000 5.706020 8.457949 4.970379 6.109954 10.519638 6.217691 7.039086 7.979803 7.716322 3.447534 4.650032 3.935020 2.174635 3.438924 1.094909 2.181228 9.776172 5.423348 10.318488 9.538856 11.648362 7.018875 8.916527 7.631336 7.793974 8.767145 7.344707 2.520616 4.347768 0.000000 6.089281 8.310119 6.203020 4.869313 10.561182 5.688731 7.584207 8.253722 8.197370 3.932825 5.426309 3.447627 3.437001 2.174025 2.181325 1.094991 9.590594 4.666688 9.785353 8.705965 11.089456 7.907679 9.319024 7.878703 7.949013 9.288942 8.051320 4.353005 2.509085 2.518590 0.000000 4.688287 2.640030 6.939512 3.501196 4.108917 4.023600 4.853146 4.031561 5.097087 6.136733 5.905188 5.377861 7.486525 6.213075 8.107743 7.544051 2.887649 4.101904 2.167982 1.105443 3.265305 5.882386 4.685053 4.178138 4.376745 5.435530 6.035730 8.173577 6.000767 9.180078 8.278815 0.000000 4.189800 2.699292 6.146654 3.254845 4.045958 2.799275 4.341224 4.036012 4.107100 5.513485 5.216092 4.805236 6.921350 5.786272 7.630097 7.139216 2.866773 3.363535 2.162035 1.106617 3.258922 5.448433 4.730738 4.525416 3.150625 4.535124 4.903757 7.584285 5.660229 8.721456 7.946243 1.780151 0.000000 5.867150 3.816854 7.918299 4.389858 4.614745 4.490074 5.917018 5.293469 5.708233 7.196614 6.966371 6.355018 8.585843 7.152083 9.186616 8.546538 3.522128 4.901872 2.165782 1.103299 2.668812 7.002424 5.812079 5.694413 4.788986 5.930095 6.575717 9.297449 6.821618 10.280127 9.243849 1.798860 1.800587 0.000000 7.149696 4.530571 9.064102 6.660213 3.973175 6.278819 6.675979 5.878228 6.235889 8.921507 8.338264 8.340354 10.335477 9.325680 11.139859 10.681794 3.465330 6.925697 2.146541 2.800295 1.095243 7.647562 5.945856 6.494999 5.497592 6.006535 7.175553 10.880208 9.129847 12.223994 11.472057 3.567996 3.567707 2.467736 0.000000 6.753004 4.002236 8.518216 7.258748 2.550644 6.575979 5.921093 5.040877 5.490105 8.840585 7.978395 8.547004 10.218854 9.708040 11.203484 10.970857 2.632959 7.278071 2.137121 3.534082 1.095377 6.730799 4.786810 5.773923 5.039389 4.980241 6.473256 10.591812 9.715149 12.249166 11.867708 4.182056 4.169468 3.760379 1.878634 0.000000 4.152062 4.043374 6.024799 0.995718 6.085191 2.386227 5.071495 4.998006 5.289977 4.443470 4.843324 3.257058 5.681459 3.768315 5.987961 5.173381 4.862689 1.964843 4.431075 3.075803 5.596574 6.067435 5.994819 5.027030 4.471574 6.083990 5.836347 6.589580 3.375216 7.065279 5.806233 2.795869 2.487875 3.451172 5.786923 6.542382 0.000000 C15H16O6 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 0 276.15689999999984 AuxInfo=1/0/N:21,20,9,16,15,14,13,8,19,7,12,10,18,17,11,4,6,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:37OOO1OO1O1CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;;s1s3s10;s10;s10;s12;s13;s14s15;s2s5;s4s6s12;s17;s19;s19;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5885359 0.1793918 0.1472272 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= 12561 NPrTT= 64750 LenC2= 10926 LenP2D= 34660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1030.80510688804 -1030.56249949703 0.242607391008 -1031.01913428352 -0.456634786492 -1031.09799436280 -0.078860079283 -1031.26279112405 -0.164796761248 -1031.27262757833 -0.009836454276 -1031.27359178211 -0.000964203783 -1031.27395469443 -0.000362912324 -1031.27400824293 -0.000053548499 -1031.27401401148 -0.000005768548 -1031.27412519474 -0.000111183259 -1031.27412489371 0.000000301027 -1031.27412544592 -0.000000552204 -1031.27412551739 -0.000000071473 -1031.27412554795 -0.000000030559 -1031.27412554882 -0.000000000869 -1031.27412554897 -0.000000000148 -1031.27412554900 -0.000000000031 -1031.27412554897 0.000000000030 -1031.27412555 19 1.026472960284e+03 -5.776262337482e+03 2.036373921038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 2818572288 MDV= 2386091279 LenX= 2386091279 LenY= 2386032274 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468274. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.51D+02 7.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.74D+02 2.23D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.01D-01 6.72D-02. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.70D-04 1.16D-03. 83 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.86D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.58D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.36D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.697 6.024 187.590 23.826 -2.774 106.143 437.346 5.385 373.866 61.098 -27.382 192.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.500S Fri Aug 4 00:53:34 2017 -18.81807 -18.80867 -18.80835 -18.77433 -18.76448 -18.76140 -10.04916 -10.03663 -10.03113 -9.97392 -9.96150 -9.95102 -9.94841 -9.93706 -9.93331 -9.93297 -9.93241 -9.93105 -9.91316 -9.90098 -9.88629 -1.02438 -1.01351 -1.00746 -0.94357 -0.93677 -0.93004 -0.80917 -0.75082 -0.73407 -0.71846 -0.70920 -0.64966 -0.63329 -0.62711 -0.60310 -0.57835 -0.56239 -0.54516 -0.51545 -0.50034 -0.47579 -0.46485 -0.44752 -0.44503 -0.43638 -0.42933 -0.42377 -0.41879 -0.40863 -0.40514 -0.40076 -0.39221 -0.38868 -0.38671 -0.37647 -0.36320 -0.36026 -0.35611 -0.34734 -0.34303 -0.33750 -0.33448 -0.33364 -0.33090 -0.32315 -0.30901 -0.29523 -0.28231 -0.26184 -0.25952 -0.25494 -0.25252 -0.24324 -0.23823 -0.23492 -0.23101 -0.10447 -0.08947 -0.07603 -0.03368 -0.01472 0.01399 0.02233 0.04090 0.05798 0.08348 0.08546 0.09200 0.10609 0.11735 0.11803 0.12022 0.12176 0.12784 0.13125 0.13646 0.14903 0.15284 0.15407 0.15877 0.16489 0.17100 0.17292 0.18266 0.18862 0.19379 0.20137 0.20807 0.21246 0.21863 0.22493 0.22844 0.24065 0.24774 0.24912 0.25762 0.26165 0.26861 0.27990 0.28131 0.28857 0.29409 0.30395 0.30869 0.31726 0.32117 0.32293 0.32536 0.33174 0.34650 0.34877 0.35460 0.35849 0.36022 0.37082 0.37952 0.38157 0.39001 0.39548 0.39886 0.41026 0.41626 0.42406 0.43233 0.44290 0.44529 0.44753 0.46347 0.46416 0.47250 0.47495 0.48447 0.50436 0.51074 0.53246 0.54636 0.55328 0.56037 0.56900 0.59469 0.59796 0.60158 0.60823 0.61775 0.64423 0.65564 0.66661 0.70374 0.71654 0.71960 0.73052 0.74214 0.75809 0.77709 0.79983 0.80845 0.81709 0.83697 0.85539 0.87540 0.88542 0.90034 0.90395 0.91077 0.92531 0.94148 0.95207 0.96865 0.97247 0.98602 0.99611 1.01275 1.04777 1.05533 1.06792 1.10192 1.11069 1.11361 1.12789 1.13734 1.13934 1.15674 1.17451 1.18497 1.20024 1.21232 1.22296 1.22989 1.25621 1.25840 1.28669 1.30739 1.38434 1.45013 1.60257 1.67232 1.68486 1.70680 1.77573 1.81953 22.25440 22.31902 22.46736 22.47363 22.53089 22.54088 22.55473 22.58216 22.59633 22.62720 22.63863 22.66087 22.67567 22.68269 22.75921 41.45297 41.51255 41.52260 41.53464 41.55654 41.57427 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280587 -0.267717 -0.248943 -0.426195 -0.249349 -0.237061 0.045334 -0.353508 -0.721207 0.143851 0.203502 0.225041 -0.358566 -0.325150 -0.218802 -0.218306 0.164703 0.093510 0.377424 -0.786111 -0.638322 0.235116 0.242216 0.239323 0.259961 0.232198 0.258129 0.274494 0.265429 0.241140 0.240092 0.238241 0.256861 0.217002 0.230877 0.257398 0.387983 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 O O O O O O C C C C C C C C C C C C C C C -0.280587 -0.267717 -0.248943 -0.038212 -0.249349 -0.237061 0.280450 0.128031 0.029081 0.143851 0.203502 0.225041 -0.084072 -0.059721 0.022338 0.021786 0.164703 0.093510 0.377424 -0.074006 -0.150047 0.00000 -7.44677454e-01 1.24757328e+00 -6.43115721e-01 2.59697015e+02 6.02407509e+00 1.87590404e+02 2.38261699e+01 -2.77409795e+00 1.06142869e+02 -9.6347 -4.1487 -0.0007 0.0005 0.0006 4.8685 12.1715 30.0436 35.5850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0732 30.0163 35.5518 40.9053 59.7137 70.0682 76.5586 84.5728 110.9681 119.1483 173.4767 177.7937 195.2675 203.4771 209.1006 227.0471 249.0204 265.2051 315.3014 352.5885 366.0453 368.3266 387.6617 394.5631 404.4593 440.4500 466.7543 506.2223 547.2504 570.0257 585.0592 598.0959 617.7778 637.0504 652.8691 675.1646 710.6158 750.3728 764.2797 772.1145 783.2692 787.6413 799.8189 823.6712 877.9302 906.0781 924.5482 940.9164 974.3554 978.4181 991.3854 1001.6237 1006.1628 1015.3696 1033.6086 1060.6743 1070.4092 1075.5799 1095.3078 1112.3199 1118.7099 1153.9167 1163.2053 1178.4882 1238.4660 1257.2925 1276.2902 1289.2257 1309.2039 1320.6250 1325.9282 1368.2394 1380.8207 1394.1557 1398.8967 1418.9118 1429.0966 1446.1135 1459.3347 1464.1786 1476.7471 1479.0162 1487.0805 1577.3787 1601.4414 1614.7979 1615.0270 1646.4990 1655.1187 2974.7199 3004.9945 3007.7717 3031.5866 3058.6625 3092.1923 3103.2853 3104.8366 3109.4854 3121.8943 3140.2501 3154.5238 3167.8129 3178.2767 3216.7905 3516.4458 6.0952 5.3515 5.6023 5.5830 5.6248 4.7963 5.9508 3.8174 5.7214 5.3420 4.6650 4.2923 2.2150 1.0832 1.8750 3.0499 4.5056 5.0681 5.4271 6.8401 2.9998 3.6472 3.6352 3.2077 3.5420 3.8255 4.2137 3.8575 4.3161 3.6883 1.3565 4.9681 3.2829 1.7887 5.0088 4.8683 3.7904 6.0825 4.4235 3.8689 2.1279 1.8029 2.9630 6.6483 3.7805 1.4463 2.4029 1.8273 1.9544 1.4236 1.3339 4.9735 1.3683 1.3983 3.2834 1.8479 1.5997 2.8594 2.4885 1.8457 3.1094 1.9585 1.7676 1.0617 2.6688 1.1049 1.5418 3.4983 2.4703 1.7581 1.4810 1.3120 10.8324 1.2212 1.1584 1.2560 2.2065 1.0932 1.0444 1.0557 2.2484 1.1327 1.0571 7.3475 6.5506 10.0741 10.2551 9.1140 5.1013 1.0362 1.0384 1.0797 1.0618 1.0975 1.1004 1.0988 1.0620 1.1054 1.1013 1.0863 1.0908 1.0954 1.0996 1.1156 1.0640 0.0004 0.0028 0.0042 0.0055 0.0118 0.0139 0.0205 0.0161 0.0415 0.0447 0.0827 0.0799 0.0498 0.0264 0.0483 0.0926 0.1646 0.2100 0.3179 0.5010 0.2368 0.2915 0.3219 0.2942 0.3414 0.4373 0.5409 0.5824 0.7616 0.7061 0.2736 1.0471 0.7382 0.4277 1.2579 1.3075 1.1277 2.0178 1.5224 1.3589 0.7692 0.6590 1.1168 2.6575 1.7168 0.6996 1.2101 0.9531 1.0932 0.8030 0.7724 2.9398 0.8161 0.8494 2.0667 1.2248 1.0799 1.9490 1.7590 1.3454 2.2928 1.5364 1.4091 0.8688 2.4118 1.0290 1.4797 3.4259 2.4947 1.8066 1.5340 1.4471 12.1689 1.3985 1.3356 1.4898 2.6550 1.3470 1.3105 1.3334 2.8890 1.4598 1.3773 10.7711 9.8981 15.4772 15.7597 14.5573 8.2336 5.4023 5.5246 5.7550 5.7496 6.0492 6.1992 6.2349 6.0316 6.2972 6.3241 6.3116 6.3952 6.4764 6.5441 6.8016 7.7519 0.2615 0.4649 0.3770 1.2017 6.0612 2.0794 1.6063 0.4620 3.3396 0.2694 5.1608 0.5230 1.0455 0.2859 0.5710 1.6785 7.5098 2.8123 11.7716 2.4011 2.2937 6.2166 10.4819 6.4412 3.7362 2.8815 3.3711 5.8463 31.2579 6.9601 96.3641 33.2905 2.2583 12.9294 8.6950 4.6418 106.7163 3.0471 7.7677 4.9383 8.3938 49.4944 19.4767 2.3025 26.2192 0.9380 7.8256 1.8911 32.5228 15.2279 51.6351 169.3551 4.1118 16.1865 100.5188 69.4144 45.8680 255.1021 239.3687 18.4378 130.6875 23.9398 54.2678 0.3262 260.3222 17.7960 68.8221 81.8580 75.3702 3.3775 10.2851 3.4331 14.4897 37.9569 13.7903 12.3145 9.3391 18.5910 13.7345 22.8337 27.9972 42.8731 20.0048 34.9854 59.7802 153.7390 88.8502 247.6126 2.2532 11.6740 9.0822 10.1609 36.3726 11.3120 27.4689 12.7692 5.1386 5.7748 9.6843 2.2191 6.9041 7.8980 16.1918 4.8210 34.9519 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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