Gaussian 09 GINC-KIMIK2034 CBGUSER 000239630 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.22699999999975 0 1 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4412.inp" -scrdir="/scratch/" chk=000239630.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239630 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 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 25 26 27 27 27 13 15 26 11 14 16 12 15 17 13 15 18 12 14 9 14 37 20 21 26 43 12 13 28 29 30 31 32 33 34 35 36 20 22 23 38 24 25 24 39 25 40 41 42 27 44 45 46 1.2161 1.2167 1.2125 1.4084 1.3881 1.4639 1.3924 1.4309 1.483 1.4405 1.4264 1.4895 1.3847 1.3944 1.3867 1.4265 1.0392 1.306 1.4279 1.4184 1.0225 1.4254 1.4415 1.1071 1.1121 1.1067 1.1071 1.1046 1.1046 1.1063 1.1046 1.1031 1.4732 1.4076 1.4059 1.102 1.4078 1.4121 1.3913 1.0911 1.3924 1.0926 1.0968 1.0874 1.5024 1.0983 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 11 14 12 12 15 13 13 15 12 9 9 14 8 21 21 26 4 4 12 5 5 7 1 1 6 4 4 7 2 2 5 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 20 20 22 9 9 19 10 10 24 19 19 24 19 19 25 21 21 22 21 21 23 3 3 10 26 26 26 44 44 45 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 16 16 15 17 17 15 18 18 14 14 37 37 20 26 43 43 12 13 13 7 11 11 6 11 11 7 8 8 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 23 23 19 38 38 24 25 25 24 39 39 25 40 40 22 41 41 23 42 42 10 27 27 44 45 46 45 46 46 106.2996 125.0593 128.5488 119.9349 120.2432 119.8217 126.2769 118.0232 115.6974 104.3704 113.2614 118.6555 111.8205 118.7357 126.166 115.5378 118.2962 106.1685 129.8912 123.9386 128.6351 120.5286 110.8358 119.9886 128.014 111.9969 112.3088 125.3389 121.9125 120.4449 122.2324 117.3224 110.8777 110.3659 110.4036 108.4944 107.7054 108.9174 110.1042 110.1889 110.217 108.9436 108.9612 108.3853 109.8177 110.4553 110.3672 109.0763 108.6756 108.4055 118.8232 121.9537 119.2221 119.2251 125.641 115.1322 122.5456 117.4192 120.0352 120.8114 120.112 119.076 120.6064 119.7078 119.6857 119.6167 120.3297 120.0536 119.708 120.8263 119.4656 122.4074 124.075 113.5176 112.7143 109.659 112.6941 106.6578 108.1138 106.6521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 37 9 9 37 37 8 8 26 26 43 43 21 21 43 43 4 4 13 13 4 4 12 12 22 22 23 23 20 20 23 23 20 20 22 22 10 10 25 25 10 10 24 24 19 19 39 39 19 19 40 40 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 9 9 14 14 14 14 20 20 21 21 21 21 26 26 26 26 12 12 12 12 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 12 13 12 13 7 8 7 8 28 29 30 28 29 30 7 11 7 11 2 6 2 6 31 32 33 31 32 33 1 11 1 11 2 5 2 5 34 35 36 34 35 36 5 11 4 8 20 20 4 7 4 7 19 38 24 25 24 25 3 27 3 27 5 7 5 7 1 6 1 6 9 38 9 38 24 39 24 39 25 40 25 40 22 41 22 41 23 42 23 42 21 41 21 41 21 42 21 42 44 45 46 44 45 46 1.307 -179.1652 178.0627 -2.4095 -1.088 -173.5617 -177.6922 9.8341 -111.4243 8.8227 129.2904 64.593 -175.16 -54.6922 -179.372 0.3376 0.4286 -179.8618 -179.7983 0.0259 0.4002 -179.7756 179.8925 59.6988 -59.8742 -0.3067 -120.5003 119.9267 -179.5569 0.2101 1.0499 -179.1831 179.5031 -0.3177 -1.0914 179.0878 -18.6194 -138.9639 101.1725 161.9235 41.5789 -78.2846 -179.7862 0.4815 0.3834 173.1523 -165.291 -31.1864 -52.3029 135.9043 170.4431 -1.3496 -174.8159 4.6769 0.2105 -179.7379 -179.7978 0.2538 0.0576 -179.9494 -179.9338 0.0592 179.1028 -1.1399 -0.4605 179.2968 0.4731 -179.2707 179.9264 0.1826 162.0389 -17.5058 -18.3259 162.1294 179.7905 -0.4883 0.1451 179.8664 -179.6489 0.2223 -0.0151 179.8561 -179.9067 0.0948 0.0403 -179.9581 -179.9629 0.0734 0.0873 -179.8763 -0.1572 179.8412 -179.8813 0.1172 -0.0995 179.8647 -179.9707 -0.0066 118.7204 0.0654 -118.5697 -61.2725 -179.9275 61.4374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20100 NPrTT= 103909 LenC2= 14287 LenP2D= 43965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.53D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00398 0.00596 0.00629 0.00697 0.00770 0.00998 0.01121 0.01167 0.01272 0.01323 0.01383 0.01422 0.01444 0.01454 0.01502 0.01604 0.01655 0.01714 0.01744 0.01785 0.01795 0.01841 0.01969 0.02037 0.02048 0.02081 0.02098 0.02122 0.02128 0.02695 0.03695 0.03814 0.04447 0.04706 0.07167 0.07342 0.07377 0.07464 0.07473 0.07518 0.07591 0.07639 0.14778 0.15663 0.15863 0.15969 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16015 0.16021 0.16035 0.16073 0.16218 0.16371 0.21799 0.22014 0.22160 0.22913 0.23272 0.23829 0.24350 0.24797 0.24894 0.24983 0.24999 0.25000 0.25000 0.25000 0.25003 0.25013 0.25074 0.25113 0.26078 0.26565 0.30562 0.31965 0.32435 0.32779 0.32925 0.32988 0.33013 0.33139 0.33172 0.33180 0.33194 0.33326 0.33500 0.33630 0.33798 0.33890 0.33929 0.34383 0.34526 0.34669 0.34985 0.35309 0.36346 0.36524 0.36708 0.37887 0.39024 0.39285 0.40776 0.40982 0.41363 0.41496 0.41683 0.41899 0.42506 0.43941 0.44110 0.44526 0.45174 0.45579 0.45955 0.47197 0.47941 0.49062 0.50839 0.55465 0.66575 0.82472 0.96881 0.98264 RFO step: Lambda=-7.48261918D-08. 1 2 0.00089271 0.00000043 0.00000032 0.00000011 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 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40883 2.39080 2.38921 2.68018 2.61710 2.79334 2.61761 2.67786 2.78705 2.73195 2.68480 2.79816 2.61132 2.58824 2.60369 2.61261 1.94748 2.49799 2.68441 2.64900 1.93388 2.65410 2.71203 2.08119 2.08092 2.08143 2.07802 2.08436 2.08445 2.07814 2.08311 2.08313 2.76222 2.68805 2.69473 2.09413 2.68590 2.69508 2.65882 2.07355 2.64706 2.06783 2.06145 2.07506 2.88872 2.08993 2.07712 2.08990 1.83961 2.17335 2.27023 2.09021 2.10370 2.08928 2.21878 2.05197 2.01244 1.80811 2.14987 2.13491 1.99841 2.04654 2.24916 2.01146 2.02256 1.84187 2.28866 2.15266 2.19957 2.12898 1.95463 2.11816 2.22186 1.94317 1.98056 2.21954 2.08309 2.12962 2.12099 2.03257 1.92650 1.86868 1.92696 1.92459 1.89434 1.92300 1.87623 1.92144 1.92178 1.92440 1.92394 1.89621 1.87122 1.92161 1.92142 1.93044 1.93045 1.88902 2.08661 2.13548 2.06109 2.12342 2.12059 2.03918 2.15175 2.04904 2.08239 2.12845 2.08270 2.07204 2.10402 2.07668 2.10249 2.08227 2.08275 2.11816 2.10815 2.08836 2.08668 2.15519 2.14487 1.98312 1.94469 1.89415 1.94313 1.89702 1.88704 1.89680 0.00003 3.13991 3.13997 -0.00333 0.00024 3.14044 -3.13957 0.00062 -2.10183 -0.00665 2.08687 1.03768 3.13286 -1.05681 3.13994 -0.00021 -0.00170 3.14133 3.14154 0.00001 -0.00001 -3.14154 3.13831 1.04168 -1.04861 -0.00333 -2.09997 2.09294 3.14158 -0.00062 0.00120 -3.14101 -3.14108 0.00045 -0.00067 3.14086 -0.00241 -2.10342 2.09849 3.14025 1.03924 -1.04204 -3.13985 0.00042 -0.00041 -3.14072 -3.14004 0.00364 0.00586 -3.13720 -3.13767 0.00246 -3.14099 0.00090 -0.00109 3.13950 -3.13986 0.00073 0.00349 -3.13656 -3.14094 0.00220 3.14004 -0.00029 -0.00001 -3.14034 0.00170 -3.13923 3.14132 0.00038 -3.13783 0.00348 0.00390 -3.13797 -3.14106 0.00070 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0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00005 0.00001 0.00005 -0.00008 0.00002 0.00002 -0.00001 0.00014 0.00056 0.00063 0.00105 -0.00031 -0.00022 -0.00084 -0.00075 -0.00164 -0.00162 -0.00167 -0.00102 -0.00100 -0.00105 0.00021 -0.00002 0.00038 0.00015 0.00029 0.00019 0.00012 0.00002 0.00019 0.00020 0.00020 0.00036 0.00037 0.00036 -0.00038 0.00014 -0.00058 -0.00007 -0.00036 -0.00026 -0.00016 -0.00006 0.00190 0.00205 0.00205 0.00172 0.00188 0.00187 -0.00045 -0.00024 0.00034 0.00026 0.00023 0.00017 0.00060 0.00069 0.00065 0.00074 0.00038 -0.00012 -0.00017 -0.00016 -0.00010 -0.00009 0.00022 0.00007 0.00014 0.00000 0.00026 0.00007 -0.00011 -0.00031 0.00013 -0.00043 0.00061 0.00006 -0.00056 -0.00008 -0.00050 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00004 0.00008 0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00071 0.00065 0.00068 0.00086 0.00079 0.00083 -0.00004 -0.00009 -0.00006 0.00011 -0.00006 0.00000 -0.00002 0.00002 -0.00002 0.00008 0.00009 0.00000 0.00001 0.00003 -0.00017 0.00007 0.00001 -0.00002 -0.00003 0.00006 0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00014 0.00011 -0.00001 0.00001 0.00000 0.00005 0.00002 -0.00007 0.00003 0.00018 0.00004 -0.00022 0.00015 -0.00004 0.00005 -0.00001 -0.00003 -0.00006 0.00009 -0.00002 0.00002 0.00000 0.00006 0.00005 -0.00010 -0.00004 0.00027 -0.00023 0.00005 -0.00001 -0.00005 -0.00003 -0.00005 0.00006 -0.00002 0.00000 0.00004 0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00010 -0.00002 -0.00016 0.00010 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00010 -0.00008 0.00001 0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00014 0.00056 0.00081 0.00123 -0.00038 -0.00011 -0.00111 -0.00084 -0.00119 -0.00126 -0.00121 -0.00035 -0.00041 -0.00036 0.00016 0.00003 0.00033 0.00020 0.00009 0.00019 -0.00007 0.00003 0.00021 0.00023 0.00022 0.00037 0.00039 0.00038 -0.00030 0.00026 -0.00051 0.00005 -0.00026 -0.00036 -0.00006 -0.00015 0.00138 0.00152 0.00149 0.00120 0.00133 0.00131 -0.00047 -0.00035 0.00046 0.00021 0.00045 -0.00020 0.00021 0.00049 0.00081 0.00109 0.00029 -0.00001 -0.00019 -0.00017 -0.00015 -0.00012 0.00017 0.00005 0.00012 0.00001 0.00025 0.00014 -0.00012 -0.00024 0.00012 -0.00049 0.00060 -0.00001 -0.00061 -0.00032 -0.00057 -0.00029 0.00003 0.00000 0.00000 -0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00007 0.00011 0.00004 0.00009 -0.00008 -0.00007 -0.00006 -0.00004 -0.00001 -0.00006 0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00003 0.00074 0.00067 0.00070 0.00086 0.00079 0.00082 2.40879 2.39072 2.38916 2.68029 2.61704 2.79334 2.61759 2.67788 2.78703 2.73203 2.68488 2.79817 2.61133 2.58827 2.60352 2.61268 1.94749 2.49796 2.68438 2.64906 1.93387 2.65405 2.71200 2.08118 2.08092 2.08142 2.07802 2.08437 2.08444 2.07815 2.08313 2.08311 2.76226 2.68804 2.69473 2.09412 2.68590 2.69507 2.65884 2.07355 2.64708 2.06783 2.06145 2.07507 2.88873 2.08993 2.07712 2.08991 1.83964 2.17321 2.27034 2.09020 2.10371 2.08927 2.21883 2.05199 2.01237 1.80814 2.15005 2.13494 1.99819 2.04669 2.24913 2.01151 2.02255 1.84184 2.28860 2.15275 2.19955 2.12900 1.95464 2.11822 2.22190 1.94307 1.98052 2.21980 2.08286 2.12967 2.12098 2.03253 1.92647 1.86863 1.92702 1.92457 1.89434 1.92304 1.87624 1.92149 1.92178 1.92435 1.92395 1.89619 1.87122 1.92171 1.92140 1.93029 1.93055 1.88900 2.08661 2.13547 2.06110 2.12340 2.12062 2.03917 2.15172 2.04908 2.08239 2.12844 2.08271 2.07203 2.10401 2.07672 2.10246 2.08228 2.08280 2.11810 2.10815 2.08837 2.08666 2.15517 2.14498 1.98304 1.94469 1.89423 1.94305 1.89703 1.88705 1.89677 0.00017 3.14047 3.14078 -0.00210 -0.00014 3.14032 -3.14068 -0.00021 -2.10302 -0.00791 2.08566 1.03734 3.13245 -1.05717 3.14010 -0.00018 -0.00138 3.14153 -3.14156 0.00020 -0.00008 -3.14151 3.13851 1.04190 -1.04839 -0.00296 -2.09957 2.09332 3.14127 -0.00036 0.00068 -3.14095 -3.14134 0.00009 -0.00073 3.14070 -0.00103 -2.10191 2.09998 3.14144 1.04057 -1.04073 -3.14032 0.00007 0.00005 -3.14051 -3.13959 0.00344 0.00607 -3.13671 -3.13686 0.00355 -3.14070 0.00089 -0.00128 3.13934 -3.14001 0.00061 0.00366 -3.13651 -3.14081 0.00221 3.14029 -0.00015 -0.00013 -3.14058 0.00182 -3.13973 -3.14127 0.00037 -3.13844 0.00316 0.00333 -3.13826 -3.14102 0.00070 0.00040 -3.14106 3.14082 -0.00025 -0.00060 3.14152 3.13965 -0.00172 -0.00095 3.14086 -3.13990 0.00106 0.00076 -3.14147 0.00037 -3.14145 -3.14135 0.00002 0.00003 -3.14093 3.14109 0.00013 2.09574 0.00756 -2.07931 -1.04727 -3.13545 1.06087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.004759 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 25 26 27 27 27 13 15 26 11 14 16 12 15 17 13 15 18 12 14 9 14 37 20 21 26 43 12 13 28 29 30 31 32 33 34 35 36 20 22 23 38 24 25 24 39 25 40 41 42 27 44 45 46 1.2747 1.2652 1.2643 1.4183 1.3849 1.4782 1.3852 1.4171 1.4748 1.4457 1.4207 1.4807 1.3819 1.3696 1.3778 1.3825 1.0306 1.3219 1.4205 1.4018 1.0234 1.4045 1.4351 1.1013 1.1012 1.1014 1.0996 1.103 1.103 1.0997 1.1023 1.1023 1.4617 1.4225 1.426 1.1082 1.4213 1.4262 1.407 1.0973 1.4008 1.0942 1.0909 1.0981 1.5286 1.1059 1.0992 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 11 14 12 12 15 13 13 15 12 9 9 14 8 21 21 26 4 4 12 5 5 7 1 1 6 4 4 7 2 2 5 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 20 20 22 9 9 19 10 10 24 19 19 24 19 19 25 21 21 22 21 21 23 3 3 10 26 26 26 44 44 45 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 16 16 15 17 17 15 18 18 14 14 37 37 20 26 43 43 12 13 13 7 11 11 6 11 11 7 8 8 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 23 23 19 38 38 24 25 25 24 39 39 25 40 40 22 41 41 23 42 42 10 27 27 44 45 46 45 46 46 105.4017 124.5236 130.0746 119.76 120.5332 119.7068 127.1266 117.5691 115.3043 103.5971 123.1783 122.3212 114.5005 117.2581 128.8676 115.2482 115.884 105.5312 131.1303 123.3384 126.0261 121.9816 111.9923 121.3616 127.3029 111.3355 113.4777 127.1701 119.3522 122.0184 121.5237 116.4579 110.3802 107.0672 110.4067 110.2708 108.5379 110.1798 107.5003 110.0904 110.1099 110.2599 110.2337 108.6447 107.2131 110.1 110.089 110.6063 110.6065 108.2331 119.5541 122.3542 118.0917 121.6628 121.5007 116.8365 123.2863 117.4015 119.3121 121.9512 119.3297 118.719 120.5514 118.9847 120.4639 119.3055 119.333 121.3615 120.788 119.6541 119.5578 123.4833 122.8923 113.6244 111.4223 108.527 111.3333 108.6914 108.1193 108.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 37 9 9 37 37 8 8 26 26 43 43 21 21 43 43 4 4 13 13 4 4 12 12 22 22 23 23 20 20 23 23 20 20 22 22 10 10 25 25 10 10 24 24 19 19 39 39 19 19 40 40 3 3 3 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 9 9 14 14 14 14 20 20 21 21 21 21 26 26 26 26 12 12 12 12 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 12 13 12 13 7 8 7 8 28 29 30 28 29 30 7 11 7 11 2 6 2 6 31 32 33 31 32 33 1 11 1 11 2 5 2 5 34 35 36 34 35 36 5 11 4 8 20 20 4 7 4 7 19 38 24 25 24 25 3 27 3 27 5 7 5 7 1 6 1 6 9 38 9 38 24 39 24 39 25 40 25 40 22 41 22 41 23 42 23 42 21 41 21 41 21 42 21 42 44 45 46 44 45 0.0019 179.9038 179.9072 -0.1909 0.0138 179.9338 -179.8843 0.0357 -120.4258 -0.381 119.5687 59.4549 179.4997 -60.5505 179.9052 -0.0121 -0.0976 179.9851 -180.0032 0.0004 -0.0005 -179.9969 179.8117 59.6836 -60.0808 -0.1911 -120.3192 119.9165 179.9991 -0.0358 0.0685 -179.9664 -179.9706 0.0258 -0.0386 179.9578 -0.1383 -120.5172 120.2344 179.9229 59.544 -59.7045 -179.9002 0.0242 -0.0233 -179.9502 -179.911 0.2085 0.3359 -179.7482 -179.775 0.1408 -179.9654 0.0516 -0.0623 179.8803 -179.9006 0.042 0.2002 -179.7114 -179.9623 0.1261 179.9112 -0.0167 -0.0004 -179.9283 0.0977 -179.8648 -180.0154 0.022 -179.7843 0.1995 0.2237 -179.7925 -179.9693 0.0399 0.023 -179.9677 179.9585 -0.0146 -0.0336 179.9933 179.8846 -0.1051 -0.0569 179.9533 -179.898 0.0644 0.0469 -179.9907 0.0223 -179.9882 -179.9869 0.0027 -0.001 -179.9635 179.9717 0.0092 120.0348 0.3946 -119.1758 -60.053 -179.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.22699999999975 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619732 0.000000 12.443753 15.378058 0.000000 3.096187 5.424275 10.238290 0.000000 4.151398 2.300434 13.333939 3.590007 0.000000 2.303296 2.316470 13.791561 3.762650 2.440399 0.000000 4.704058 4.793341 11.082369 2.311000 2.502730 4.151769 0.000000 5.594966 7.113064 8.839450 2.500446 4.886421 5.968125 2.466221 0.000000 5.896412 7.988422 7.595684 2.975349 5.840848 6.628144 3.541306 1.386686 0.000000 10.690394 13.789147 2.307756 8.785187 11.893703 12.113608 9.850643 7.819885 6.458177 0.000000 2.390856 4.047201 11.565783 1.408443 2.446835 2.389243 2.313668 3.621038 4.263424 10.031210 0.000000 3.674296 3.550693 12.007116 2.265736 1.392425 2.781082 1.384650 3.563897 4.486229 10.599709 1.425400 0.000000 1.216126 3.656347 12.509633 2.581832 2.937528 1.440486 3.689604 4.997939 5.507499 10.836436 1.441515 2.530625 0.000000 4.387146 5.735358 9.936598 1.388092 3.564642 4.553952 1.394427 1.426475 2.349493 8.681706 2.237838 2.195469 3.654749 0.000000 3.635864 1.216676 14.216442 4.210443 1.430880 1.426371 3.770454 5.988759 6.828448 12.638717 2.830548 2.444326 2.557534 4.588445 0.000000 3.118981 6.549253 9.532861 1.463926 4.944077 4.576300 3.732809 3.131786 3.067293 7.996789 2.548637 3.686745 3.175556 2.569546 5.339666 0.000000 5.634228 2.794991 13.959750 4.747420 1.482952 3.806784 3.010494 5.458035 6.517601 12.647355 3.807065 2.493602 4.420460 4.344333 2.521317 6.180042 0.000000 2.760639 2.739187 14.913454 5.067208 3.778485 1.489477 5.641055 7.387691 7.968004 13.136941 3.770045 4.269244 2.511900 5.987550 2.468919 5.637287 4.990000 0.000000 7.828348 10.270839 5.213604 5.207759 8.158493 8.831543 5.871332 3.673151 2.398940 4.234943 6.520297 6.827170 7.636799 4.740276 9.114734 4.856608 8.782589 10.090449 0.000000 7.179230 9.204666 6.565019 4.274443 7.007437 7.922885 4.606800 2.317342 1.306046 5.708030 5.559055 5.684313 6.813525 3.546550 8.066612 4.257311 7.542344 9.271150 1.473205 0.000000 9.640650 12.576920 2.913758 7.522522 10.611949 10.959734 8.495266 6.416365 5.067293 1.427861 8.798243 9.301875 9.694703 7.330445 11.419677 6.828704 11.331196 12.057882 2.808074 4.280853 0.000000 9.158583 11.600111 4.134371 6.513473 9.444165 10.189690 7.077941 4.773153 3.643545 3.744749 7.851304 8.113658 8.986307 5.980320 10.447838 6.121887 9.991992 11.458767 1.407600 2.480152 2.419412 0.000000 7.394857 10.152102 5.269177 5.167923 8.198707 8.570733 6.156926 4.264887 2.879474 3.708181 6.405006 6.897138 7.342711 4.997909 8.996339 4.618854 8.964150 9.713977 1.405921 2.517787 2.425215 2.426974 0.000000 9.984017 12.680643 2.799069 7.556704 10.588301 11.172354 8.297450 6.045153 4.816166 2.486643 8.889653 9.257302 9.926523 7.163884 11.520746 6.997993 11.195392 12.370709 2.433800 3.766976 1.407779 1.391322 2.806803 0.000000 8.385239 11.362565 4.307419 6.425851 9.486954 9.709066 7.522027 5.649886 4.263374 2.426889 7.634298 8.205111 8.457953 6.361547 10.214288 5.721322 10.282457 10.764331 2.430805 3.791158 1.412098 2.802194 1.392411 2.442519 0.000000 12.020639 15.100182 1.212542 10.027458 13.149183 13.445340 11.017375 8.881539 7.561055 1.418434 11.311015 11.839340 12.158277 9.851696 13.943908 9.246257 13.852736 14.493899 5.227586 6.670520 2.537941 4.411865 4.956696 3.022551 3.775111 0.000000 12.972621 16.195820 2.401863 11.198829 14.328868 14.483992 12.291385 10.229302 8.880187 2.443361 12.442166 13.039142 13.193718 11.120066 15.049483 10.342484 15.080260 15.451876 6.603939 8.067405 3.819111 5.885362 6.151240 4.503506 4.845385 1.502433 0.000000 3.744499 7.157803 8.717617 2.126975 5.522074 5.219144 4.163902 3.281855 2.762134 7.054657 3.222757 4.255451 3.849827 2.949998 5.958680 1.107134 6.700161 6.249414 4.178589 3.846356 5.930353 5.489179 3.704297 6.243745 4.740623 8.351411 9.403326 0.000000 2.306740 6.357463 10.310194 2.124356 5.101334 4.182692 4.411874 4.194889 4.171533 8.671580 2.667607 4.027505 2.744752 3.449267 5.193902 1.112065 6.470989 5.011162 5.851007 5.348777 7.599669 7.102410 5.468346 7.885798 6.444005 9.944808 10.949857 1.800983 0.000000 3.921497 7.293733 9.194084 2.120735 5.607170 5.378726 4.152273 3.044069 3.001235 7.853276 3.314943 4.312100 4.005324 2.884939 6.089053 1.106700 6.760397 6.440227 4.647789 4.026507 6.661554 5.766711 4.631899 6.678330 5.721554 9.008862 10.158720 1.787678 1.805404 0.000000 6.093308 2.338952 15.023746 5.668885 2.133862 4.002518 4.093657 6.550811 7.593702 13.663006 4.580654 3.406925 4.916096 5.395881 2.582964 7.060064 1.107069 4.922936 9.855920 8.636209 12.366064 11.080635 9.985656 12.268966 11.283361 14.888817 16.091700 7.600868 7.231778 7.680940 0.000000 6.109501 3.556752 13.959258 4.907089 2.133073 4.440872 2.995499 5.282383 6.486224 12.797035 4.146674 2.800923 4.911039 4.334174 3.249134 6.351339 1.104619 5.664416 8.773077 7.436591 11.436034 9.900486 9.118138 11.169902 10.478354 13.943363 15.231612 6.956187 6.725840 6.764635 1.799938 0.000000 6.109826 3.554796 13.509178 4.917475 2.133408 4.436860 2.993303 5.332877 6.282770 12.205749 4.149212 2.802526 4.910213 4.337174 3.245996 6.351013 1.104596 5.652513 8.411672 7.217196 10.906589 9.603509 8.582413 10.779897 9.874826 13.398979 14.615686 6.704748 6.756659 6.977257 1.800115 1.791649 0.000000 2.330483 3.794014 14.747826 5.121023 4.559800 2.135353 6.104197 7.558527 8.042895 12.948434 3.992502 4.790809 2.578787 6.219852 3.382908 5.414490 5.876283 1.106294 10.077895 9.345618 11.918732 11.426078 9.645862 12.278330 10.631247 14.298605 15.213432 6.050948 4.616067 6.159203 5.910767 6.465693 6.543887 0.000000 3.685936 2.497769 15.844440 5.809627 4.025368 2.142135 6.127156 8.021048 8.731692 14.124564 4.470775 4.751588 3.344817 6.621929 2.636879 6.477772 5.035100 1.104627 10.936832 10.029239 13.009777 12.287581 10.646514 13.256019 11.741507 15.467006 16.460074 7.175193 5.883838 7.195371 4.776371 5.630159 5.829533 1.800801 0.000000 3.311936 2.984907 15.122851 5.590417 4.196752 2.139885 6.102349 7.885821 8.360668 13.254985 4.313287 4.752192 3.114399 6.479550 2.896766 6.141532 5.311559 1.103119 10.387140 9.647896 12.230009 11.780950 9.902535 12.633167 10.891091 14.639376 15.537207 6.593228 5.530874 7.049354 5.164580 6.136578 5.819391 1.795079 1.790686 0.000000 6.415643 7.343694 9.103883 3.347989 5.053186 6.498399 2.559382 1.039216 2.094033 8.267804 4.263627 3.869273 5.692137 2.053492 6.301850 4.145094 5.341599 7.963275 4.042638 2.582853 6.844867 4.976371 4.831677 6.318267 6.204067 9.248259 10.642820 4.297094 5.184372 4.041562 6.447438 5.036186 5.128451 8.238730 8.514790 8.455905 0.000000 7.977824 9.634133 6.754296 4.956246 7.369447 8.537423 4.881373 2.635783 2.144167 6.246185 6.178724 6.103434 7.512722 4.010988 8.538822 5.113757 7.723526 9.939616 2.182591 1.101991 4.835499 2.651987 3.448836 4.034732 4.600482 7.040949 8.496907 4.839271 6.220704 4.790871 8.828788 7.486166 7.375444 10.073453 10.623752 10.358455 2.481727 0.000000 9.668541 11.876605 4.553075 6.868269 9.655267 10.578108 7.203899 4.849814 3.956170 4.627374 8.201995 8.341575 9.416403 6.183872 10.741960 6.604303 10.094792 11.902177 2.170932 2.687740 3.404640 1.091121 3.418990 2.145186 3.893304 5.069819 6.571170 6.115482 7.629660 6.143367 11.197551 9.888875 9.722446 11.904720 12.667007 12.288210 4.870283 2.409389 0.000000 6.436088 9.209819 6.308233 4.372662 7.346583 7.596407 5.485841 3.909158 2.595093 4.579579 5.520302 6.079673 6.386985 4.354630 8.062625 3.850854 8.189391 8.704506 2.166293 2.743611 3.415829 3.417912 1.092578 3.899377 2.153921 5.903729 6.997052 2.854105 4.646931 4.086253 9.173341 8.435140 7.830387 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0.72421 0.98965 1.11986 0.95540 0.13787 0.38052 0.10875 1.15978 0.83032 0.88164 0.76964 0.88088 0.92551 1.10469 -0.02209 0.28070 0.31027 1.15929 0.83097 0.83961 0.77256 0.89989 1.18963 0.96771 0.07902 0.44534 0.16305 1.15984 0.83015 0.89655 0.76827 0.88609 0.88926 1.11101 -0.04838 0.27281 0.25009 1.15917 0.83110 0.82320 0.75691 0.97142 1.11382 1.02528 0.11705 0.40457 0.26312 1.17413 0.81409 0.74317 0.34577 0.81543 0.91463 0.92174 -0.03639 0.20306 -0.01475 1.17426 0.81410 0.76347 0.31409 0.84671 0.84653 0.89898 -0.04624 0.17354 0.08843 1.17441 0.81395 0.78813 0.16908 0.85130 0.79207 0.89915 0.10611 0.14472 0.08259 1.17434 0.81429 0.77508 0.22675 0.86412 0.85441 0.81764 -0.02425 0.16350 0.16868 1.17439 0.81437 0.78629 0.14863 0.86322 0.81750 0.84588 0.07486 0.14032 0.13280 1.17420 0.81437 0.73264 0.72632 0.92042 0.93397 0.84636 0.15799 0.19268 0.14272 1.17424 0.81438 0.73386 0.71057 0.97364 0.94377 0.77112 0.20470 0.20339 0.08912 1.17424 0.81438 0.73382 0.70076 0.87039 0.96372 0.85236 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0.19538 0.50723 0.24912 0.50314 0.23047 0.50719 0.24894 4.8989 0.9285 0.9642 5.0785 -174.7398 -158.1547 -142.7777 17.4568 24.7278 7.7715 -16.1824 0.4027 15.7797 17.4568 24.7278 7.7715 216.1655 -3.3100 20.6127 5.0884 66.1556 227.0910 54.0032 4.5627 21.3602 23.1102 -24864.8733 -666.3607 -2042.4409 1987.4095 768.4324 651.8564 -28.4590 -376.2220 22.1480 -4162.7664 -3692.5904 -433.3390 188.5194 -174.8994 136.4391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.22699999999975 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717741 0.000000 12.965383 15.937768 0.000000 3.141033 5.478843 10.564033 0.000000 4.200021 2.347285 13.736377 3.577539 0.000000 2.373394 2.344932 14.315389 3.769237 2.412576 0.000000 4.738753 4.806213 11.384306 2.303311 2.465730 4.112015 0.000000 5.619517 7.066488 9.008717 2.478507 4.775695 5.901972 2.375643 0.000000 5.945077 8.152015 7.796553 2.973694 5.942562 6.707793 3.659603 1.377813 0.000000 11.072509 14.463542 2.349266 8.991328 12.390239 12.647031 10.193844 7.876221 6.535959 0.000000 2.429361 4.097583 11.981110 1.418292 2.439702 2.378943 2.309912 3.583280 4.328873 10.398427 0.000000 3.696207 3.588777 12.380003 2.247421 1.385181 2.738495 1.381852 3.481443 4.583629 11.006723 1.404490 0.000000 1.274697 3.702527 13.008313 2.597869 2.926975 1.445687 3.674187 4.968986 5.568550 11.272300 1.435144 2.499551 0.000000 4.422116 5.746043 10.223022 1.384907 3.514682 4.521360 1.369640 1.382533 2.427887 8.913179 2.229988 2.162248 3.645711 0.000000 3.706021 1.265158 14.702612 4.215757 1.417061 1.420733 3.732217 5.897847 6.931592 13.203863 2.832714 2.423925 2.566693 4.549496 0.000000 3.147412 6.619859 9.860771 1.478174 4.946469 4.603136 3.742525 3.171971 2.990664 8.071523 2.563766 3.679451 3.202970 2.595918 5.363472 0.000000 5.674865 2.826400 14.294805 4.712660 1.474845 3.775060 2.951156 5.302479 6.610339 13.144984 3.787423 2.483881 4.401678 4.267011 2.500924 6.161456 0.000000 2.803366 2.727562 15.503097 5.069133 3.742611 1.480725 5.592739 7.323082 8.041065 13.726438 3.749448 4.218225 2.502804 5.950732 2.451406 5.662163 4.952305 0.000000 8.006139 10.581073 5.365859 5.289316 8.370762 9.058176 6.040929 3.673573 2.431551 4.274545 6.690324 7.015086 7.831421 4.857167 9.354858 4.867350 8.976045 10.331604 0.000000 7.258804 9.341519 6.712709 4.288978 7.073397 7.999251 4.678023 2.305220 1.321878 5.736183 5.622442 5.753298 6.886167 3.598039 8.146488 4.246341 7.582763 9.350639 1.461706 0.000000 9.991880 13.169067 2.991166 7.721010 11.051627 11.430983 8.813649 6.478774 5.154425 1.420530 9.137221 9.672401 10.089377 7.554845 11.915952 6.912166 11.763550 12.571271 2.855618 4.316875 0.000000 9.422374 11.827556 4.274119 6.645697 9.565579 10.405057 7.162595 4.795156 3.707425 3.765523 8.028096 8.241167 9.213016 6.081533 10.623357 6.287516 10.043096 11.707426 1.422454 2.492205 2.440778 0.000000 7.581082 10.738547 5.390751 5.273883 8.668751 8.973161 6.530370 4.296450 2.919793 3.727813 6.687137 7.284101 7.634607 5.215729 9.480632 4.470508 9.473924 10.121391 1.425992 2.530011 2.457893 2.442768 0.000000 10.328295 13.054245 2.915692 7.742024 10.832339 11.509929 8.469417 6.093776 4.902626 2.500843 9.150933 9.483705 10.250321 7.322931 11.828969 7.183859 11.379716 12.753093 2.474114 3.797177 1.421316 1.406988 2.839230 0.000000 8.661099 12.061242 4.394559 6.582921 10.034467 10.216366 7.927615 5.694274 4.318926 2.432411 7.982430 8.649352 8.839914 6.605060 10.798635 5.639566 10.867960 11.296753 2.454846 3.806147 1.426172 2.808246 1.400764 2.457408 0.000000 12.441834 15.715046 1.264317 10.263486 13.590849 13.958990 11.325585 8.970549 7.673436 1.401790 11.678371 12.213666 12.601880 10.087211 14.461639 9.408960 14.270128 15.070542 5.302201 6.738262 2.545991 4.483829 4.991997 3.081755 3.781451 0.000000 13.382814 16.902122 2.456499 11.425196 14.842252 15.046900 12.643291 10.315842 8.984088 2.453407 12.826187 13.458308 13.654649 11.366429 15.640486 10.452261 15.594299 16.083174 6.680815 8.136433 3.837499 5.972154 6.175818 4.582301 4.843758 1.528644 0.000000 3.860406 7.292622 9.270054 2.128790 5.561396 5.324166 4.163886 3.214366 2.780891 7.480120 3.279949 4.273216 3.953691 2.942347 6.043385 1.101316 6.703863 6.371479 4.396807 3.913971 6.336386 5.795112 3.942760 6.636075 5.075449 8.810417 9.848822 0.000000 2.274060 6.363591 10.707295 2.086393 5.037364 4.152487 4.359659 4.204555 4.091294 8.798643 2.607757 3.947979 2.707309 3.422598 5.155818 1.101174 6.391295 4.989305 5.880641 5.337362 7.727083 7.302890 5.336196 8.121192 6.388029 10.168246 11.116859 1.807155 0.000000 3.847119 7.285048 9.281260 2.129220 5.558368 5.314196 4.168219 3.227168 2.793540 7.484758 3.275579 4.272376 3.943667 2.948977 6.036355 1.101446 6.703211 6.359216 4.409601 3.929593 6.343688 5.811221 3.946563 6.649544 5.077445 8.817137 9.851148 1.788130 1.806260 0.000000 6.095388 2.307069 15.385665 5.610556 2.088005 3.927525 4.019637 6.385090 7.676555 14.204831 4.527704 3.364844 4.857942 5.301790 2.514364 7.016520 1.099640 4.841460 10.057325 8.672968 12.830843 11.138291 10.517392 12.470117 11.906091 15.345200 16.656425 7.592373 7.122360 7.589131 0.000000 6.142345 3.585150 14.019348 4.865713 2.123524 4.404024 2.929721 5.136005 6.464831 12.961073 4.122094 2.790948 4.886259 4.247880 3.226175 6.319958 1.102996 5.618542 8.761905 7.349779 11.569196 9.764905 9.343833 11.117784 10.737858 14.045869 15.396507 6.927399 6.653304 6.693693 1.807156 0.000000 6.142491 3.581174 14.028789 4.870071 2.123805 4.402652 2.936353 5.143395 6.473441 12.972412 4.124156 2.793926 4.886425 4.254366 3.224021 6.323489 1.103043 5.615731 8.771115 7.358060 11.579717 9.772816 9.354962 11.126495 10.749413 14.056875 15.409262 6.697349 6.653170 6.933917 1.806906 1.791991 0.000000 2.247907 3.805341 15.203249 5.052635 4.500664 2.089414 6.010919 7.454640 7.997874 13.320220 3.902631 4.691345 2.486011 6.127738 3.358000 5.355644 5.827060 1.099706 10.173334 9.319691 12.234767 11.578301 9.814577 12.535609 10.908670 14.689595 15.624283 6.047554 4.521945 6.033259 5.834010 6.448689 6.446923 0.000000 3.563324 2.692898 16.139524 5.709849 4.062202 2.128276 6.060638 7.883451 8.648968 14.383060 4.378141 4.698466 3.233466 6.514363 2.731042 6.351939 5.118057 1.102332 10.954171 9.945366 13.220881 12.317139 10.774595 13.379918 11.957628 15.720875 16.740943 7.162274 5.705490 6.923751 4.867480 5.660477 5.932839 1.810462 0.000000 3.560991 2.695422 16.139908 5.708554 4.062421 2.128147 6.060202 7.882710 8.649129 14.385554 4.376542 4.697685 3.231610 6.513687 2.732055 6.349727 5.118780 1.102345 10.954535 9.944945 13.222530 12.316260 10.777080 13.379714 11.960595 15.722864 16.744729 6.934641 5.700069 7.149631 4.870215 5.936467 5.656626 1.810474 1.786254 0.000000 6.450672 7.299218 9.175544 3.342413 4.954724 6.437800 2.494450 1.030562 2.116315 8.287571 4.243578 3.813072 5.672487 2.038424 6.216592 4.185103 5.191190 7.900088 4.013293 2.552431 6.868900 4.901879 4.899095 6.278403 6.263959 9.276562 10.687290 4.213498 5.193797 4.227520 6.290823 4.914899 4.921944 8.145793 8.410344 8.409205 0.000000 7.978570 9.548994 6.926827 4.888783 7.220674 8.446848 4.757939 2.547372 2.122782 6.306867 6.109477 5.989763 7.460745 3.929884 8.413664 5.109395 7.516178 9.857694 2.197075 1.108167 4.899979 2.675179 3.498189 4.080956 4.651539 7.146844 8.614742 4.829528 6.210531 4.847791 8.615793 7.202182 7.209106 9.935951 10.414919 10.413403 2.325151 0.000000 9.926066 11.920864 4.701791 6.988295 9.606520 10.684910 7.151566 4.862007 4.018376 4.655106 8.312394 8.341838 9.585427 6.223565 10.759842 6.847714 9.924877 12.047708 2.180937 2.699350 3.429883 1.097277 3.439319 2.160399 3.905516 5.159737 6.683977 6.400951 7.910213 6.420695 11.024407 9.588250 9.594351 12.013678 12.630140 12.627812 4.734551 2.409741 0.000000 6.540715 9.913705 6.427829 4.437223 7.943222 8.045273 5.971428 3.937907 2.609901 4.602655 5.824408 6.562600 6.671520 4.611119 8.649245 3.475191 8.867083 9.136796 2.177863 2.752506 3.451662 3.433571 1.094248 3.933459 2.171116 5.933882 7.008402 2.974668 4.279651 2.970061 9.873845 8.803495 8.815619 8.783138 9.801578 9.805472 4.721334 3.845308 4.342807 0.000000 11.398373 14.001833 2.199650 8.755128 11.747513 12.523995 9.345410 6.978508 5.861038 2.745541 10.154909 10.418146 11.288102 8.256695 12.790481 8.251569 12.217169 13.790225 3.465848 4.674802 2.174685 2.183393 3.930045 1.090875 3.443765 2.789965 4.310798 7.701010 9.201842 7.716385 13.313853 11.918434 11.926291 13.596983 14.408774 14.407763 7.053748 4.767652 2.502166 5.024288 0.000000 8.597696 12.326588 4.900019 6.877426 10.419819 10.350902 8.464626 6.356220 4.986119 2.641111 8.229340 9.044105 8.933029 7.107232 11.061970 5.750809 11.364228 11.323031 3.446851 4.691683 2.188463 3.906319 2.164587 3.451901 1.098073 4.039695 4.793706 5.195264 6.340205 5.190829 12.367776 11.286704 11.299371 10.835111 11.994175 11.998690 7.033710 5.620325 5.003588 2.497252 4.349984 0.000000 10.892031 14.537316 3.222391 9.062940 12.553063 12.613977 10.463851 8.215389 6.844678 1.023363 10.443524 11.168847 11.205973 9.140100 13.272404 8.011054 13.404052 13.611452 4.768743 6.210778 2.074925 4.515702 3.934547 3.379658 2.536361 2.065135 2.507467 7.424724 8.632544 7.424669 14.440051 13.264786 13.277314 13.129534 14.276284 14.280217 8.731838 6.907326 5.487192 4.625981 3.749810 2.294507 0.000000 13.300438 16.949863 3.184535 11.481946 14.941511 15.038933 12.802243 10.511324 9.164366 2.758795 12.865389 13.558652 13.632384 11.503445 15.687028 10.445858 15.746331 16.027660 6.945325 8.397436 4.129333 6.359265 6.316905 5.015993 4.959713 2.189703 1.105943 9.767477 11.052546 9.929226 16.794940 15.624731 15.535656 15.528298 16.735977 16.645213 10.938404 8.943485 7.132376 7.068459 4.863495 4.763912 2.557092 0.000000 14.407191 17.823141 2.564590 12.356744 15.721259 16.017739 13.470249 11.117626 9.815349 3.371132 13.766389 14.341346 14.639465 12.223649 16.565667 11.437213 16.416144 17.085417 7.449920 8.884196 4.669863 6.589662 7.085037 5.182740 5.801641 2.147721 1.099165 10.828545 12.136294 10.833653 17.489714 16.189436 16.201151 16.652354 17.739077 17.741751 11.418597 9.263086 7.174234 7.972693 4.697137 5.842161 3.576412 1.791762 0.000000 13.308697 16.949289 3.179033 11.484543 14.939539 15.042151 12.798746 10.508044 9.162390 2.762400 12.867870 13.557579 13.637342 11.501963 15.687168 10.452981 15.741379 16.032807 6.942337 8.393331 4.129733 6.354393 6.317296 5.012060 4.962425 2.188573 1.105926 9.936784 11.063441 9.773613 16.789712 15.515863 15.632768 15.535626 16.644927 16.745756 10.932539 8.936914 7.125664 7.069984 4.857864 4.770257 2.565962 1.790792 1.791606 0.000000 0.6704071 0.0503398 0.0468801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 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 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= 20100 NPrTT= 103909 LenC2= 14087 LenP2D= 43439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.57D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 275 276 276 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1266.00608939287 -1265.16112096755 0.844968425321 -1266.01976671598 -0.858645748424 -1266.48798548713 -0.468218771152 -1266.52913162166 -0.041146134532 -1266.55338492735 -0.024253305691 -1266.55752617613 -0.004141248778 -1266.55780658094 -0.000280404813 -1266.55789377085 -0.000087189907 -1266.55791259410 -0.000018823246 -1266.55783420571 0.000078388390 -1266.55783496092 -0.000000755210 -1266.55783332522 0.000001635692 -1266.55783949783 -0.000006172607 -1266.55783996435 -0.000000466520 -1266.55783998457 -0.000000020220 -1266.55783998536 -0.000000000789 -1266.55783998542 -0.000000000064 -1266.55783998540 0.000000000019 -1266.55783999 19 1.261350793023e+03 -7.456367356525e+03 2.677699769825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 1.92739204e+00 3.65313166e-01 3.79332754e-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 7 7 7 7 7 7 7 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 0.019469208 -0.024774505 0.074409642 -0.061641032 0.025722859 -0.007855941 0.021875699 -0.038654908 -0.058325708 0.000064591 0.004494538 -0.006235215 0.005561545 -0.001131527 -0.002317582 -0.004597026 0.001712804 -0.006627426 0.012805727 -0.007578160 0.004691534 -0.025970926 0.021101152 0.002335585 0.004965684 -0.005322591 0.005755694 0.000305664 -0.003099491 -0.005314160 -0.006234084 0.005746322 -0.013467096 0.005788411 -0.007577467 0.019984233 -0.014827730 0.020575874 -0.061792442 -0.015001049 -0.001989809 -0.016045222 0.052933302 -0.021473685 0.003519940 0.008372784 -0.006311606 0.012203169 -0.001820157 0.000813219 -0.000735450 -0.000934047 -0.003149580 0.001205074 -0.012626717 -0.003117224 -0.014093940 0.014594640 0.002464452 0.006720237 0.014683055 0.004484301 0.011917714 -0.002194701 0.000576730 -0.004063717 -0.006919781 0.004973683 0.008964680 0.014636672 -0.007782441 -0.008202363 -0.001642824 -0.000556962 0.000072008 -0.030077905 0.036327189 0.052073394 0.018284140 0.001284233 0.007059890 -0.002644517 -0.001670133 -0.002245012 0.000246455 0.001998669 -0.008964269 -0.000707094 0.002192256 -0.000986686 0.004458265 -0.002785762 0.004823530 0.000807450 -0.000104556 0.001106738 0.000559237 -0.000846888 0.000924574 0.003499352 0.001907842 -0.005293027 0.003181216 0.001328288 -0.002360591 -0.000212706 0.000905031 -0.000359195 -0.001677086 -0.004351084 0.003175154 -0.005101369 -0.003844609 -0.003270384 -0.000437320 -0.001747672 -0.003245048 -0.001856345 0.000024938 -0.001276095 -0.004114063 0.002550660 0.003281628 0.001080445 0.003562996 0.005591227 0.002253665 -0.000161312 0.000270606 -0.002582937 0.004987837 0.000464794 -0.003053614 -0.000518568 -0.001660991 -0.003552176 -0.001185334 0.004186514 0.074409642 0.015848775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.58304642816 -1266.58306540041 -0.000018972256 -1266.58306520324 0.000000197173 -1266.58306549268 -0.000000289440 -1266.58306552312 -0.000000030438 -1266.58306552955 -0.000000006434 -1266.58306552979 -0.000000000243 -1266.58306552982 -0.000000000030 -1266.58306552976 0.000000000060 -1266.58306553 9 1.260808861778e+03 -7.418751776838e+03 2.658972806949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753374 -18.739674 -18.738707 -14.087552 -14.079232 -14.063161 -14.060261 -14.059595 -14.052845 -14.008812 -10.035367 -10.023563 -10.022080 -10.014352 -9.984356 -9.971987 -9.956046 -9.949369 -9.935007 -9.932453 -9.929569 -9.927216 -9.922969 -9.922948 -9.917784 -9.917410 -9.914343 -0.987905 -0.975481 -0.966834 -0.949738 -0.943147 -0.891076 -0.879815 -0.852882 -0.836277 -0.810266 -0.784782 -0.723903 -0.712247 -0.694688 -0.680685 -0.667787 -0.662137 -0.645998 -0.620721 -0.603233 -0.590846 -0.577644 -0.564228 -0.551490 -0.537665 -0.522653 -0.506529 -0.492062 -0.487122 -0.468983 -0.454876 -0.453930 -0.445243 -0.440030 -0.429542 -0.421660 -0.415063 -0.407174 -0.401894 -0.401236 -0.400867 -0.392713 -0.388766 -0.377674 -0.376532 -0.371146 -0.370385 -0.365413 -0.359752 -0.359464 -0.349613 -0.347149 -0.343773 -0.339805 -0.337341 -0.330820 -0.319152 -0.300703 -0.281622 -0.260062 -0.259002 -0.253345 -0.243961 -0.232977 -0.232256 -0.226003 -0.218468 -0.208806 -0.204983 -0.177209 -0.095676 -0.056873 -0.053956 -0.042526 -0.022683 0.000595 0.007736 0.030730 0.034988 0.060251 0.071024 0.071241 0.080065 0.081063 0.082826 0.092378 0.094947 0.096373 0.099967 0.110398 0.119502 0.122211 0.125101 0.132323 0.141294 0.147550 0.149968 0.154820 0.159814 0.166014 0.166648 0.167770 0.173600 0.178935 0.181280 0.184019 0.184293 0.192799 0.195909 0.202712 0.204107 0.206484 0.213994 0.217413 0.230268 0.234143 0.238095 0.243251 0.248456 0.251320 0.253750 0.259680 0.264210 0.268849 0.270025 0.273022 0.282861 0.287243 0.289698 0.294557 0.300500 0.304114 0.305606 0.312041 0.317765 0.324769 0.326458 0.331635 0.335281 0.335432 0.342190 0.347805 0.355918 0.361320 0.361555 0.369950 0.375118 0.379597 0.383251 0.387116 0.392557 0.396618 0.405742 0.406278 0.409552 0.419801 0.425002 0.426364 0.426858 0.428088 0.442884 0.462516 0.467949 0.478825 0.485430 0.485854 0.490902 0.504099 0.509747 0.519586 0.529349 0.531996 0.538687 0.547836 0.561279 0.582408 0.591845 0.598619 0.609657 0.620337 0.623623 0.630574 0.635351 0.640795 0.647631 0.667360 0.678225 0.678604 0.700198 0.701091 0.721101 0.742001 0.752068 0.759018 0.776298 0.786790 0.787842 0.795220 0.801526 0.816117 0.823594 0.829105 0.843865 0.861529 0.874085 0.881329 0.893344 0.902355 0.909743 0.916225 0.928376 0.942343 0.952878 0.968620 0.976573 0.988761 0.996982 1.013850 1.019433 1.034933 1.036723 1.047994 1.053676 1.062246 1.066178 1.071954 1.080344 1.085863 1.090185 1.109105 1.136496 1.148827 1.159523 1.176050 1.192287 1.210746 1.224051 1.237808 1.253995 1.276162 1.285990 1.312760 1.353676 1.390068 1.399862 1.432048 1.448105 1.457528 1.487665 1.528554 1.532840 1.659795 1.682102 1.723926 22.275247 22.318812 22.395685 22.400710 22.462987 22.510032 22.548401 22.558612 22.560836 22.567828 22.581266 22.597040 22.606160 22.649532 22.706246 22.718563 22.769884 31.424341 31.475148 31.476114 31.491734 31.504501 31.518191 31.563144 41.527670 41.556117 41.569773 29.117421 29.117691 29.117597 22.045051 22.045793 22.044840 22.046485 22.044727 22.045740 22.046658 15.958955 15.958876 15.955853 15.956871 15.952909 15.957097 15.953794 15.951677 15.956690 15.954677 15.957096 15.954460 15.953559 15.955459 15.954910 15.956999 15.954157 1.911210 2.180848 2.460788 2.207189 2.316782 2.196794 2.107658 2.204941 2.031857 1.851447 1.688872 1.714511 1.689058 1.598534 1.582987 1.604677 1.760275 1.700445 1.697176 1.733916 1.581344 1.660577 1.658617 1.703481 1.623486 1.530753 1.236142 1.670266 1.649425 1.686414 1.118367 1.528097 1.654039 1.512889 1.186051 1.089094 1.615923 1.387499 1.451902 1.114432 1.771736 1.270313 1.225622 1.568040 1.485742 1.067041 1.640716 1.161090 1.770991 1.979766 1.463197 1.643928 1.233911 1.467521 1.735535 1.367566 1.386224 1.521782 1.625563 1.668126 1.851006 1.934031 1.144629 2.354981 1.787607 1.999771 2.389366 2.453803 1.775820 1.844201 1.776589 2.059900 1.408729 2.045960 2.225828 1.965741 1.936489 1.266433 1.462932 1.531655 1.686618 2.271973 1.592029 2.235926 1.325835 1.335590 1.683778 1.343937 1.489361 1.849771 1.460004 1.584576 1.312948 1.784684 1.542674 1.864248 1.533846 1.209473 1.509859 0.934428 1.159770 1.752835 0.926140 1.690027 1.586013 1.961916 0.978135 1.890065 1.794087 1.492887 1.584569 1.229231 1.645444 1.344467 1.858474 1.566649 1.187723 1.312989 1.804817 1.334522 1.612147 1.569163 1.658900 1.591388 1.808760 1.403698 2.027140 1.490805 1.606568 1.293663 1.765962 1.328055 1.755727 2.156938 1.340238 1.992070 1.902486 2.502321 1.676507 1.353619 1.722045 1.955584 2.290450 2.328719 1.623291 2.196567 2.292776 1.955333 1.366157 2.681236 2.187833 1.851118 1.459270 2.230223 1.912793 1.441234 2.538933 1.452610 2.164557 2.043479 2.355924 3.028256 1.589234 2.723676 1.571923 2.554074 3.080806 2.526296 2.442066 2.475743 2.779750 2.020823 3.337933 2.651757 2.104911 2.017334 2.450387 2.559747 2.326410 2.677503 2.224922 2.193069 2.732841 2.301234 2.131542 2.289737 2.404902 2.483970 2.312914 2.495563 2.176134 2.322933 2.667983 2.607554 2.638134 2.526974 2.661209 2.747932 2.780786 2.939047 2.516626 3.006061 2.741818 2.734868 2.834713 2.876336 2.976375 2.777380 2.839500 2.726932 2.925202 2.909963 2.819343 2.735879 2.710589 2.887681 2.831307 2.810394 2.682707 2.913812 2.534630 2.669045 2.887890 2.862596 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1.17458 0.81419 0.79432 0.24698 0.85580 0.72891 0.88221 0.09248 0.16309 0.03266 1.17418 0.81430 0.72468 0.72720 0.91171 0.92576 0.90289 0.21383 0.20146 0.20241 0.51018 0.24708 0.50147 0.20746 0.51021 0.24731 0.50308 0.22457 0.50943 0.24621 0.50944 0.24629 0.50386 0.22755 0.50873 0.24302 0.50875 0.24309 0.48635 0.20393 0.51379 0.27162 0.51486 0.25932 0.51380 0.22850 0.50477 0.18355 0.51515 0.26429 0.49749 0.19068 0.50479 0.25700 0.50459 0.22403 0.50473 0.25651 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 N N N N N N N 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 -0.295752 -0.273312 -0.252573 -0.197710 -0.161230 -0.221637 -0.139738 -0.357072 0.021700 -0.437835 0.172369 0.120786 0.169889 0.160426 0.203849 -0.631126 -0.617233 -0.602411 0.484289 -0.409017 0.491502 -0.391592 -0.359675 -0.353600 -0.442168 0.214789 -0.798428 0.242740 0.291063 0.242480 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0.000000713 0.000003760 -0.000033364 -0.000041343 0.000066645 -0.000019139 0.000034540 -0.000062961 -0.000007750 -0.000068763 -0.000037734 0.000020943 -0.000007100 -0.000096727 0.000003656 -0.000002902 -0.000010489 0.000000224 0.000040430 0.000070791 -0.000080485 0.000024998 0.000018207 0.000024628 0.000068859 -0.000047587 0.000006801 -0.000028769 -0.000005743 -0.000038439 0.000020536 0.000001987 -0.000003277 0.000014835 0.000001826 0.000010507 -0.000007484 0.000008299 -0.000009533 -0.000011797 0.000008079 0.000019562 0.000001903 0.000018022 -0.000005446 0.000018551 -0.000012151 -0.000007809 -0.000002749 -0.000009731 0.000009853 0.000006689 0.000010745 0.000003301 0.000006509 -0.000001657 -0.000005566 -0.000007705 0.000018790 -0.000043290 -0.000030795 0.000019165 0.000018182 0.000014931 -0.000001875 0.000003436 -0.000000098 -0.000005166 0.000006140 -0.000002631 -0.000000975 0.000007518 -0.000001395 -0.000001374 -0.000000250 0.000000293 -0.000003267 0.000000021 -0.000004632 0.000001349 -0.000002062 0.000000168 0.000000907 -0.000004056 0.000001185 -0.000001951 -0.000000703 0.000006762 -0.000003256 -0.000003213 -0.000001571 -0.000005232 0.000008715 0.000002731 0.000000912 0.000003508 0.000002412 0.000001791 0.000000122 -0.000000670 0.000004606 0.000000205 0.000002178 -0.000002975 -0.000003617 -0.000004340 0.000000097 0.000001604 0.000001644 0.000008385 0.000002207 0.000001464 -0.000005789 -0.000001527 0.000000364 -0.000002551 0.000002210 0.000002724 -0.000004862 -0.000007467 -0.000009688 350.22699999999975 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239630 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H19N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.22699999999975 0 1 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5332.inp" -scrdir="/scratch/" chk=000239630-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 000239630 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 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000040 0.048391 0.013863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.681945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.3870484003 308 724 308 97 97 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 0 350.22699999999975 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717740 0.000000 12.965383 15.937768 0.000000 3.141033 5.478843 10.564034 0.000000 4.200021 2.347285 13.736377 3.577539 0.000000 2.373393 2.344932 14.315389 3.769237 2.412576 0.000000 4.738753 4.806213 11.384306 2.303311 2.465730 4.112015 0.000000 5.619517 7.066488 9.008718 2.478508 4.775695 5.901972 2.375643 0.000000 5.945077 8.152016 7.796553 2.973695 5.942562 6.707794 3.659603 1.377813 0.000000 11.072509 14.463541 2.349266 8.991328 12.390238 12.647030 10.193844 7.876221 6.535958 0.000000 2.429361 4.097583 11.981111 1.418292 2.439701 2.378942 2.309912 3.583280 4.328874 10.398427 0.000000 3.696207 3.588777 12.380004 2.247421 1.385180 2.738495 1.381851 3.481443 4.583630 11.006722 1.404491 0.000000 1.274697 3.702527 13.008313 2.597869 2.926975 1.445687 3.674187 4.968985 5.568550 11.272300 1.435143 2.499552 0.000000 4.422116 5.746043 10.223023 1.384908 3.514682 4.521360 1.369639 1.382533 2.427887 8.913179 2.229989 2.162248 3.645711 0.000000 3.706021 1.265158 14.702613 4.215757 1.417061 1.420733 3.732218 5.897847 6.931593 13.203863 2.832714 2.423926 2.566693 4.549497 0.000000 3.147412 6.619859 9.860771 1.478173 4.946468 4.603135 3.742524 3.171971 2.990665 8.071523 2.563765 3.679451 3.202969 2.595918 5.363471 0.000000 5.674865 2.826399 14.294806 4.712661 1.474845 3.775059 2.951157 5.302479 6.610340 13.144984 3.787422 2.483880 4.401677 4.267011 2.500924 6.161456 0.000000 2.803365 2.727562 15.503097 5.069132 3.742610 1.480724 5.592739 7.323081 8.041065 13.726437 3.749447 4.218224 2.502804 5.950732 2.451405 5.662162 4.952304 0.000000 8.006140 10.581073 5.365859 5.289316 8.370762 9.058176 6.040929 3.673573 2.431551 4.274545 6.690325 7.015086 7.831421 4.857167 9.354859 4.867351 8.976045 10.331604 0.000000 7.258804 9.341519 6.712709 4.288979 7.073397 7.999250 4.678022 2.305220 1.321878 5.736183 5.622442 5.753297 6.886166 3.598039 8.146488 4.246341 7.582763 9.350639 1.461707 0.000000 9.991880 13.169067 2.991166 7.721011 11.051627 11.430983 8.813649 6.478774 5.154425 1.420529 9.137222 9.672401 10.089377 7.554845 11.915953 6.912167 11.763551 12.571271 2.855618 4.316876 0.000000 9.422375 11.827556 4.274119 6.645698 9.565579 10.405057 7.162595 4.795156 3.707424 3.765523 8.028096 8.241167 9.213016 6.081533 10.623358 6.287517 10.043096 11.707425 1.422454 2.492205 2.440778 0.000000 7.581082 10.738547 5.390751 5.273883 8.668751 8.973161 6.530370 4.296451 2.919793 3.727813 6.687138 7.284102 7.634606 5.215729 9.480633 4.470509 9.473924 10.121391 1.425992 2.530012 2.457893 2.442769 0.000000 10.328296 13.054245 2.915692 7.742024 10.832339 11.509929 8.469417 6.093776 4.902626 2.500843 9.150933 9.483705 10.250321 7.322931 11.828969 7.183860 11.379716 12.753093 2.474114 3.797177 1.421316 1.406988 2.839231 0.000000 8.661099 12.061242 4.394560 6.582920 10.034466 10.216365 7.927614 5.694274 4.318926 2.432411 7.982430 8.649352 8.839913 6.605060 10.798635 5.639566 10.867960 11.296752 2.454846 3.806147 1.426173 2.808246 1.400763 2.457408 0.000000 12.441834 15.715046 1.264316 10.263486 13.590849 13.958989 11.325585 8.970548 7.673435 1.401790 11.678371 12.213666 12.601879 10.087211 14.461639 9.408960 14.270128 15.070542 5.302201 6.738262 2.545991 4.483829 4.991997 3.081754 3.781452 0.000000 13.382814 16.902122 2.456499 11.425196 14.842251 15.046899 12.643291 10.315842 8.984087 2.453407 12.826187 13.458308 13.654648 11.366429 15.640486 10.452261 15.594299 16.083173 6.680814 8.136433 3.837499 5.972154 6.175817 4.582301 4.843758 1.528644 0.000000 3.860406 7.292622 9.270054 2.128790 5.561395 5.324166 4.163886 3.214366 2.780891 7.480120 3.279949 4.273216 3.953691 2.942347 6.043385 1.101316 6.703863 6.371479 4.396807 3.913971 6.336387 5.795112 3.942760 6.636075 5.075448 8.810416 9.848821 0.000000 2.274061 6.363591 10.707295 2.086393 5.037363 4.152486 4.359659 4.204555 4.091295 8.798643 2.607757 3.947979 2.707308 3.422598 5.155818 1.101174 6.391294 4.989305 5.880641 5.337361 7.727083 7.302890 5.336196 8.121192 6.388029 10.168246 11.116859 1.807155 0.000000 3.847119 7.285048 9.281260 2.129220 5.558367 5.314195 4.168219 3.227168 2.793540 7.484758 3.275579 4.272376 3.943667 2.948977 6.036355 1.101446 6.703211 6.359215 4.409602 3.929593 6.343688 5.811221 3.946563 6.649545 5.077445 8.817137 9.851148 1.788129 1.806260 0.000000 6.095388 2.307070 15.385665 5.610556 2.088005 3.927525 4.019636 6.385089 7.676555 14.204830 4.527704 3.364843 4.857942 5.301789 2.514365 7.016520 1.099640 4.841460 10.057325 8.672967 12.830843 11.138290 10.517392 12.470116 11.906090 15.345199 16.656424 7.592373 7.122360 7.589130 0.000000 6.142345 3.585150 14.019349 4.865713 2.123524 4.404023 2.929721 5.136005 6.464832 12.961073 4.122094 2.790948 4.886259 4.247880 3.226175 6.319958 1.102996 5.618541 8.761905 7.349779 11.569196 9.764905 9.343834 11.117784 10.737857 14.045869 15.396507 6.927399 6.653303 6.693692 1.807155 0.000000 6.142491 3.581174 14.028790 4.870071 2.123805 4.402652 2.936353 5.143395 6.473442 12.972412 4.124156 2.793926 4.886425 4.254366 3.224021 6.323489 1.103044 5.615731 8.771115 7.358060 11.579718 9.772816 9.354963 11.126495 10.749413 14.056875 15.409262 6.697349 6.653170 6.933917 1.806906 1.791991 0.000000 2.247906 3.805341 15.203249 5.052635 4.500664 2.089414 6.010919 7.454640 7.997875 13.320220 3.902631 4.691345 2.486011 6.127738 3.358000 5.355644 5.827060 1.099707 10.173335 9.319690 12.234767 11.578301 9.814576 12.535608 10.908669 14.689594 15.624283 6.047553 4.521945 6.033259 5.834010 6.448689 6.446924 0.000000 3.563324 2.692898 16.139525 5.709849 4.062202 2.128276 6.060638 7.883451 8.648968 14.383060 4.378140 4.698467 3.233466 6.514363 2.731042 6.351939 5.118056 1.102332 10.954172 9.945366 13.220881 12.317139 10.774595 13.379918 11.957627 15.720875 16.740943 7.162274 5.705490 6.923751 4.867480 5.660476 5.932839 1.810462 0.000000 3.560991 2.695423 16.139909 5.708554 4.062422 2.128147 6.060203 7.882710 8.649130 14.385554 4.376542 4.697686 3.231611 6.513688 2.732055 6.349727 5.118781 1.102345 10.954536 9.944946 13.222531 12.316260 10.777080 13.379715 11.960595 15.722865 16.744729 6.934642 5.700070 7.149631 4.870216 5.936468 5.656627 1.810475 1.786253 0.000000 6.450672 7.299218 9.175544 3.342413 4.954723 6.437799 2.494450 1.030562 2.116315 8.287572 4.243579 3.813072 5.672486 2.038424 6.216592 4.185103 5.191190 7.900087 4.013294 2.552432 6.868900 4.901879 4.899096 6.278404 6.263959 9.276562 10.687290 4.213498 5.193797 4.227520 6.290822 4.914899 4.921944 8.145793 8.410344 8.409205 0.000000 7.978570 9.548995 6.926827 4.888783 7.220674 8.446848 4.757939 2.547373 2.122781 6.306867 6.109477 5.989763 7.460744 3.929883 8.413665 5.109395 7.516179 9.857693 2.197075 1.108167 4.899979 2.675179 3.498189 4.080956 4.651539 7.146844 8.614742 4.829528 6.210531 4.847791 8.615792 7.202182 7.209107 9.935951 10.414919 10.413403 2.325151 0.000000 9.926066 11.920863 4.701791 6.988294 9.606519 10.684910 7.151565 4.862007 4.018375 4.655107 8.312393 8.341838 9.585426 6.223564 10.759842 6.847714 9.924877 12.047707 2.180937 2.699350 3.429883 1.097277 3.439319 2.160399 3.905515 5.159737 6.683977 6.400950 7.910212 6.420694 11.024406 9.588249 9.594351 12.013677 12.630139 12.627812 4.734551 2.409740 0.000000 6.540715 9.913705 6.427829 4.437223 7.943222 8.045272 5.971427 3.937906 2.609901 4.602655 5.824408 6.562600 6.671520 4.611119 8.649245 3.475192 8.867083 9.136795 2.177863 2.752506 3.451662 3.433571 1.094248 3.933459 2.171116 5.933882 7.008402 2.974667 4.279651 2.970061 9.873845 8.803495 8.815619 8.783137 9.801578 9.805473 4.721333 3.845307 4.342807 0.000000 11.398373 14.001833 2.199650 8.755128 11.747513 12.523994 9.345410 6.978507 5.861037 2.745541 10.154909 10.418145 11.288101 8.256695 12.790481 8.251569 12.217169 13.790225 3.465847 4.674803 2.174685 2.183393 3.930045 1.090875 3.443765 2.789965 4.310798 7.701010 9.201842 7.716385 13.313853 11.918434 11.926291 13.596983 14.408774 14.407763 7.053748 4.767651 2.502166 5.024288 0.000000 8.597696 12.326588 4.900019 6.877426 10.419818 10.350902 8.464626 6.356220 4.986119 2.641110 8.229340 9.044105 8.933028 7.107232 11.061970 5.750810 11.364228 11.323031 3.446851 4.691683 2.188464 3.906319 2.164587 3.451901 1.098073 4.039696 4.793706 5.195263 6.340205 5.190829 12.367776 11.286704 11.299371 10.835111 11.994175 11.998690 7.033710 5.620324 5.003588 2.497253 4.349984 0.000000 10.892031 14.537317 3.222391 9.062940 12.553063 12.613977 10.463851 8.215390 6.844679 1.023363 10.443525 11.168848 11.205973 9.140100 13.272405 8.011055 13.404053 13.611452 4.768743 6.210779 2.074926 4.515702 3.934547 3.379658 2.536362 2.065135 2.507466 7.424724 8.632544 7.424669 14.440051 13.264787 13.277315 13.129534 14.276284 14.280218 8.731838 6.907326 5.487192 4.625982 3.749810 2.294507 0.000000 13.300439 16.949863 3.184535 11.481946 14.941511 15.038933 12.802243 10.511324 9.164366 2.758796 12.865389 13.558652 13.632384 11.503445 15.687029 10.445858 15.746332 16.027659 6.945325 8.397436 4.129334 6.359265 6.316905 5.015993 4.959714 2.189704 1.105943 9.767477 11.052546 9.929227 16.794940 15.624732 15.535656 15.528298 16.735977 16.645213 10.938405 8.943485 7.132376 7.068460 4.863495 4.763912 2.557092 0.000000 14.407192 17.823141 2.564590 12.356744 15.721259 16.017739 13.470249 11.117627 9.815348 3.371132 13.766389 14.341346 14.639465 12.223650 16.565668 11.437213 16.416144 17.085417 7.449919 8.884197 4.669863 6.589662 7.085037 5.182740 5.801641 2.147721 1.099166 10.828544 12.136294 10.833653 17.489713 16.189436 16.201151 16.652354 17.739077 17.741751 11.418598 9.263086 7.174234 7.972693 4.697137 5.842161 3.576411 1.791762 0.000000 13.308698 16.949289 3.179032 11.484543 14.939538 15.042151 12.798746 10.508044 9.162389 2.762400 12.867871 13.557579 13.637341 11.501963 15.687169 10.452982 15.741379 16.032806 6.942336 8.393331 4.129732 6.354393 6.317295 5.012059 4.962425 2.188573 1.105926 9.936784 11.063441 9.773613 16.789712 15.515863 15.632768 15.535625 16.644927 16.745757 10.932539 8.936914 7.125664 7.069984 4.857864 4.770257 2.565962 1.790793 1.791606 0.000000 C17H19N7O3 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 0 350.22699999999975 AuxInfo=1/0/N:27,16,17,18,22,23,24,25,20,26,19,21,11,12,13,14,15,9,10,7,8,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s4;s5s7s11;s1s6s11;s4s7s8;s2s5s6;s4;s5;s6;;s9s19;s10;s19;s19;s21s22;s21s23;s3s10;s26;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s20;s22;s23;s24;s25;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6704071 0.0503398 0.0468801 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= 20100 NPrTT= 103909 LenC2= 14087 LenP2D= 43439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.57D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 275 275 276 276 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1266.01484206440 -1265.00413242719 1.010709637214 -1265.95946799541 -0.955335568223 -1266.48334168563 -0.523873690212 -1266.49646611288 -0.013124427258 -1266.57664393935 -0.080177826470 -1266.58222189908 -0.005577959722 -1266.58285826284 -0.000636363767 -1266.58302872106 -0.000170458221 -1266.58305603984 -0.000027318776 -1266.58304657280 0.000009467041 -1266.58304714606 -0.000000573261 -1266.58304463651 0.000002509548 -1266.58305186875 -0.000007232243 -1266.58305227023 -0.000000401477 -1266.58305228193 -0.000000011696 -1266.58305228229 -0.000000000359 -1266.58305228236 -0.000000000069 -1266.58305228243 -0.000000000078 -1266.58305228 19 1.260808941105e+03 -7.418751870921e+03 2.658972829133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 2.05D+03 3.62D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 4.87D+02 4.19D+00. 138 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.51D+00 8.96D-02. 138 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 8.39D-04 2.10D-03. 106 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.61D-07 3.92D-05. 26 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.73D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.25D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 686 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 628.536 -1.189 256.602 -0.131 0.235 112.206 1031.139 -21.799 579.188 -0.692 0.563 175.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5447.800S Sun Feb 4 15:17:38 2018 -18.75337 -18.73968 -18.73870 -14.08756 -14.07922 -14.06316 -14.06027 -14.05960 -14.05284 -14.00881 -10.03536 -10.02357 -10.02208 -10.01436 -9.98435 -9.97199 -9.95605 -9.94937 -9.93500 -9.93245 -9.92957 -9.92721 -9.92297 -9.92295 -9.91778 -9.91741 -9.91434 -0.98790 -0.97548 -0.96683 -0.94974 -0.94315 -0.89107 -0.87982 -0.85288 -0.83627 -0.81027 -0.78478 -0.72390 -0.71225 -0.69469 -0.68069 -0.66778 -0.66214 -0.64600 -0.62072 -0.60323 -0.59085 -0.57764 -0.56423 -0.55149 -0.53767 -0.52265 -0.50653 -0.49206 -0.48712 -0.46898 -0.45488 -0.45393 -0.44524 -0.44003 -0.42954 -0.42166 -0.41506 -0.40717 -0.40189 -0.40124 -0.40087 -0.39271 -0.38876 -0.37767 -0.37653 -0.37114 -0.37038 -0.36541 -0.35975 -0.35946 -0.34961 -0.34715 -0.34377 -0.33981 -0.33734 -0.33082 -0.31915 -0.30070 -0.28162 -0.26006 -0.25901 -0.25334 -0.24396 -0.23298 -0.23226 -0.22600 -0.21847 -0.20881 -0.20498 -0.17721 -0.09568 -0.05687 -0.05395 -0.04253 -0.02268 0.00060 0.00774 0.03073 0.03499 0.06025 0.07103 0.07124 0.08007 0.08107 0.08283 0.09238 0.09495 0.09637 0.09997 0.11040 0.11950 0.12221 0.12510 0.13233 0.14129 0.14755 0.14996 0.15482 0.15981 0.16599 0.16665 0.16777 0.17361 0.17893 0.18129 0.18402 0.18428 0.19281 0.19591 0.20272 0.20411 0.20648 0.21400 0.21741 0.23027 0.23413 0.23810 0.24325 0.24846 0.25132 0.25375 0.25968 0.26422 0.26886 0.27004 0.27302 0.28287 0.28725 0.28970 0.29457 0.30050 0.30412 0.30561 0.31204 0.31776 0.32477 0.32648 0.33164 0.33529 0.33543 0.34219 0.34781 0.35592 0.36133 0.36155 0.36995 0.37512 0.37960 0.38325 0.38712 0.39256 0.39662 0.40574 0.40630 0.40958 0.41981 0.42500 0.42637 0.42687 0.42810 0.44288 0.46252 0.46800 0.47881 0.48544 0.48586 0.49091 0.50410 0.50975 0.51959 0.52934 0.53200 0.53870 0.54784 0.56128 0.58243 0.59184 0.59861 0.60966 0.62034 0.62363 0.63058 0.63535 0.64080 0.64763 0.66735 0.67822 0.67861 0.70020 0.70111 0.72109 0.74201 0.75207 0.75901 0.77630 0.78679 0.78784 0.79521 0.80153 0.81612 0.82360 0.82912 0.84387 0.86154 0.87409 0.88134 0.89334 0.90236 0.90974 0.91622 0.92837 0.94235 0.95287 0.96862 0.97657 0.98876 0.99698 1.01384 1.01944 1.03495 1.03673 1.04800 1.05367 1.06224 1.06618 1.07195 1.08034 1.08586 1.09018 1.10910 1.13650 1.14883 1.15952 1.17605 1.19228 1.21074 1.22406 1.23781 1.25400 1.27616 1.28599 1.31276 1.35367 1.39008 1.39987 1.43205 1.44812 1.45753 1.48768 1.52855 1.53285 1.65979 1.68211 1.72391 22.27525 22.31881 22.39568 22.40071 22.46299 22.51003 22.54840 22.55861 22.56083 22.56783 22.58126 22.59704 22.60616 22.64953 22.70625 22.71856 22.76988 31.42434 31.47515 31.47612 31.49174 31.50450 31.51819 31.56315 41.52767 41.55612 41.56977 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 N N N N N N N 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 -0.295729 -0.273342 -0.252587 -0.197697 -0.161243 -0.221566 -0.139778 -0.357089 0.021704 -0.437785 0.172313 0.120901 0.169863 0.160443 0.203809 -0.631127 -0.617204 -0.602412 0.484342 -0.409010 0.491525 -0.391654 -0.359685 -0.353603 -0.442188 0.214793 -0.798430 0.242720 0.291078 0.242470 0.272329 0.244363 0.244251 0.268586 0.248237 0.248158 0.309725 0.214599 0.225829 0.257712 0.311649 0.220561 0.311828 0.238202 0.271385 0.238757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N N N N N C C C C C C C C C C C C C C C C C -0.295729 -0.273342 -0.252587 -0.197697 -0.161243 -0.221566 -0.139778 -0.047364 0.021704 -0.125957 0.172313 0.120901 0.169863 0.160443 0.203809 0.145141 0.143739 0.162568 0.484342 -0.194411 0.491525 -0.165826 -0.101973 -0.041954 -0.221627 0.214793 -0.050086 0.00000 2.28920637e+00 3.59594160e-01 1.14774603e-02 6.28535801e+02 -1.18882111e+00 2.56602194e+02 -1.31039206e-01 2.34871362e-01 1.12205701e+02 -71.2560 -4.1652 -1.0982 -0.0012 -0.0001 0.0009 2.3379 14.8455 21.7800 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 -71.2554 14.5990 21.7066 25.3899 44.2034 72.6403 80.7813 88.1296 98.7044 110.7526 112.9887 117.5870 129.2806 133.9862 143.2112 180.4419 201.8198 207.8184 223.1486 235.5316 244.2667 257.9030 289.4849 310.2117 315.5415 330.5897 351.0012 362.8223 378.4723 389.7994 390.8610 417.3133 418.0315 428.6925 473.1393 505.4223 532.1359 538.4782 562.2431 581.9929 624.7914 629.3380 641.8848 651.2090 656.8713 686.4865 698.9408 702.5885 709.3762 730.7702 740.9730 779.7376 782.5181 824.2977 836.8975 855.6548 882.2729 926.1576 929.6373 953.3564 958.8601 969.5949 984.2042 992.7618 1005.0993 1030.4017 1031.3836 1051.8779 1102.5952 1127.5599 1129.5353 1132.4167 1133.8898 1179.0573 1185.1318 1196.1787 1219.7784 1226.7216 1229.2762 1245.1022 1265.0195 1268.4942 1298.6435 1302.8256 1317.0057 1351.8139 1375.2093 1376.9205 1395.0878 1413.2561 1423.5522 1427.0601 1441.2734 1448.3163 1461.3921 1467.9433 1474.2517 1477.6220 1480.6278 1480.8093 1486.7862 1492.9305 1494.8086 1508.3458 1521.1568 1556.2263 1564.9304 1588.8273 1601.0890 1622.2897 1626.9141 1636.0379 1644.8455 2985.9077 2988.0443 3005.3096 3008.1530 3010.5932 3072.8340 3093.9145 3101.8277 3110.3377 3112.2206 3120.2763 3125.2227 3136.9432 3137.1182 3137.4601 3164.3559 3197.8817 3407.0099 3518.7498 1.0567 5.6339 4.6963 6.0597 5.0295 4.5291 4.4017 3.7581 5.9199 1.2183 2.6025 1.2332 2.7467 6.7446 5.1794 1.0998 4.8608 3.1928 6.3003 4.5222 4.1956 5.8106 3.0414 4.3190 6.4747 3.8739 4.6403 4.3153 8.3073 9.1045 3.9544 3.1859 6.4503 6.2939 5.8607 6.5928 2.4509 5.1847 5.7656 2.9258 1.6211 6.9115 3.2295 1.1780 6.2009 11.3786 7.3413 11.3110 7.1190 11.1105 3.6353 5.1192 5.1728 4.7304 1.3778 1.4299 4.3852 1.5245 6.3966 2.8283 5.1955 1.3796 1.7028 1.3407 2.5490 1.6649 2.7928 3.0536 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