Gaussian 09 GINC-KIMIK2031 CBGUSER 000274870 EM64L-G09RevD.01 9-Mar-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25812.inp" -scrdir="/scratch/" chk=000274870.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 000274870 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 19 19 13 17 4 7 13 5 8 6 9 7 10 12 11 20 14 21 15 22 14 17 16 23 18 24 16 25 26 19 27 28 29 30 31 32 1.2145 1.2137 1.4478 1.4397 1.4293 1.4323 1.3936 1.4562 1.392 1.4383 1.3909 1.3947 1.4013 1.0945 1.3974 1.088 1.3993 1.089 1.4076 1.5021 1.4006 1.0851 1.4933 1.0952 1.4002 1.0888 1.0909 1.4998 1.1008 1.1013 1.1048 1.0983 1.0992 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 5 4 4 6 5 5 7 3 3 6 4 4 11 5 5 14 6 6 15 8 8 14 7 7 16 1 1 3 9 9 11 10 10 16 12 12 15 2 2 11 13 13 13 27 27 28 17 17 17 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 13 13 5 8 8 6 9 9 7 10 10 6 12 12 11 20 20 14 21 21 15 22 22 14 17 17 16 23 23 3 18 18 11 24 24 16 25 25 15 26 26 11 19 19 27 28 29 28 29 29 30 31 32 31 32 32 106.9013 122.8259 130.2696 109.2128 129.2436 121.5435 107.2707 119.9858 132.7435 107.741 131.7859 120.4727 108.8712 130.6918 120.4349 117.6034 120.3981 121.9983 118.481 120.6993 120.8195 118.7044 120.4193 120.8763 121.0975 121.5377 117.3637 118.0025 122.5342 119.4623 118.609 123.171 118.2177 121.2876 120.1044 118.6073 120.6379 119.6903 119.6717 121.745 118.9264 119.3286 120.7594 121.4004 117.8376 112.7854 112.0555 109.8199 108.125 106.9447 106.81 112.1891 111.7733 110.8656 107.3298 107.4401 106.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 4 4 13 13 4 4 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 3 3 6 6 4 4 20 20 5 5 21 21 6 6 22 22 8 8 17 17 8 8 14 14 7 7 23 23 1 1 1 3 3 3 10 10 25 25 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 4 4 4 4 7 7 7 7 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 5 8 5 8 6 12 6 12 1 18 1 18 6 9 6 9 11 20 11 20 7 10 7 10 14 21 14 21 3 12 3 12 15 22 15 22 16 23 16 23 14 17 14 17 11 24 11 24 16 25 16 25 9 24 9 24 2 19 2 19 15 26 15 26 27 28 29 27 28 29 12 26 12 26 30 31 32 30 31 32 0.5431 -179.589 -178.8695 0.9984 -0.5286 178.9386 178.8245 -1.7083 -3.0586 176.4042 177.6779 -2.8592 -0.3491 179.6414 179.771 -0.2385 -179.7475 0.0849 0.1061 179.9385 0.0185 -179.7278 -179.9703 0.2834 0.0485 -179.8091 -179.9638 0.1786 0.3201 -179.2114 -179.8994 0.5691 179.5367 -0.4079 -0.183 179.8725 -179.9637 -0.3163 -0.5485 179.0989 0.2096 179.8229 -179.6199 -0.0067 0.2659 -179.4214 -179.8767 0.436 -0.1996 179.9191 179.7447 -0.1366 -0.4053 179.2866 179.9658 -0.3423 -167.293 13.2884 12.3341 -167.0845 0.168 -179.8875 -179.4906 0.4539 -122.0652 115.6415 -2.8941 58.4982 -63.7951 177.6692 0.2129 -179.7314 -179.9058 0.1499 -125.5465 113.8345 -5.423 53.8682 -66.7508 173.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8848 LenP2D= 29232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00704 0.00927 0.01157 0.01397 0.01569 0.01600 0.01652 0.01719 0.01764 0.01824 0.02000 0.02030 0.02063 0.02084 0.02094 0.02098 0.02123 0.02142 0.02144 0.02158 0.02171 0.02515 0.03477 0.03743 0.07073 0.07203 0.07273 0.07787 0.14521 0.15563 0.15975 0.16000 0.16000 0.16000 0.16000 0.16008 0.16017 0.16026 0.16095 0.16324 0.16655 0.21930 0.22003 0.22490 0.22832 0.23703 0.24592 0.24743 0.24864 0.24997 0.25000 0.25301 0.25513 0.27142 0.31667 0.32374 0.32962 0.33170 0.33248 0.33578 0.33643 0.33720 0.33806 0.34080 0.34235 0.34357 0.34717 0.34942 0.34981 0.35130 0.35415 0.35988 0.38163 0.38542 0.38894 0.41451 0.42060 0.43078 0.43345 0.45117 0.45473 0.45832 0.46201 0.46561 0.46769 0.51449 0.74403 0.81637 0.98253 RFO step: Lambda=-5.76864666D-07. 1 2 0.00078423 0.00000056 0.00000060 0.00000037 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 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 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 2.38645 2.39484 2.72831 2.72757 2.68522 2.69980 2.66071 2.75086 2.67246 2.71191 2.66767 2.66923 2.68490 2.05745 2.65281 2.06945 2.66340 2.06953 2.69700 2.84332 2.67204 2.05739 2.86956 2.06860 2.67916 2.06886 2.07016 2.88121 2.08686 2.08717 2.07797 2.08982 2.08987 2.07956 1.87747 2.14435 2.26136 1.89651 2.26810 2.11858 1.87898 2.09736 2.30685 1.88265 2.29132 2.10922 1.88917 2.29916 2.09485 2.05943 2.09623 2.12752 2.07493 2.10380 2.10446 2.07737 2.10033 2.10549 2.10654 2.11648 2.06017 2.06625 2.14879 2.06815 2.09842 2.10722 2.07754 2.10953 2.12162 2.05203 2.09410 2.09804 2.09104 2.12458 2.07203 2.08658 2.10256 2.10327 2.07736 1.95186 1.95081 1.86814 1.89475 1.89906 1.89790 1.94049 1.94013 1.90219 1.86924 1.90552 1.90565 -0.00167 3.14053 3.13665 -0.00433 0.00193 -3.13768 -3.13610 0.00748 0.00768 -3.13192 -3.13796 0.00563 0.00077 -3.14088 -3.14137 0.00017 3.14030 -0.00203 -0.00062 3.14024 0.00043 3.14077 -3.14110 -0.00076 0.00027 -3.14089 -3.14139 0.00063 -0.00147 3.13842 3.14123 -0.00207 -3.13903 0.00202 0.00117 -3.14097 3.14081 -0.00036 0.00139 -3.13978 0.00064 3.14159 -3.14020 0.00075 -0.00024 -3.14141 3.14092 -0.00025 0.00036 3.14136 -3.14069 0.00031 -0.00022 3.14096 -3.14119 0.00000 3.14137 -0.00106 -0.00085 3.13991 0.00013 -3.14140 3.14132 -0.00021 -2.08904 2.06560 -0.01071 1.05055 -1.07800 3.12887 -0.00102 3.14051 3.14115 -0.00050 -2.10239 2.10004 -0.00115 1.04004 -1.04072 3.14128 0.00005 0.00019 -0.00007 -0.00023 0.00010 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00007 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00007 -0.00006 0.00005 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 0.00009 0.00010 -0.00018 -0.00006 0.00009 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00020 -0.00020 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00010 -0.00003 0.00000 0.00004 0.00007 0.00004 -0.00009 -0.00007 -0.00001 0.00007 0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00008 0.00012 0.00004 -0.00010 0.00007 0.00003 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00022 -0.00024 -0.00005 0.00013 -0.00008 0.00001 0.00006 -0.00008 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 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0.00002 0.00015 -0.00018 -0.00021 0.00072 -0.00050 -0.00007 0.00001 0.00005 -0.00007 0.00001 0.00006 0.00005 -0.00018 0.00013 -0.00013 0.00003 0.00011 -0.00068 -0.00031 0.00005 0.00013 0.00053 0.00032 -0.00049 -0.00053 -0.00002 0.00038 0.00054 0.00014 0.00043 0.00013 0.00052 0.00022 -0.00053 -0.00028 -0.00063 -0.00037 0.00047 -0.00013 0.00058 -0.00002 -0.00016 -0.00027 0.00011 0.00000 0.00048 0.00042 0.00014 0.00008 -0.00017 0.00009 -0.00004 0.00022 -0.00008 -0.00048 -0.00022 -0.00062 0.00043 0.00021 0.00020 -0.00002 -0.00028 -0.00029 0.00001 0.00001 -0.00028 -0.00007 0.00000 0.00021 -0.00020 -0.00031 -0.00014 -0.00025 0.00003 -0.00009 0.00043 0.00030 0.00001 -0.00004 0.00002 -0.00003 0.00012 0.00023 0.00023 0.00035 -0.00007 0.00049 -0.00018 0.00037 0.00003 0.00008 -0.00017 -0.00012 -0.00073 -0.00019 -0.00043 -0.00013 0.00041 0.00017 -0.00003 -0.00009 0.00002 -0.00003 -0.00194 -0.00174 -0.00158 -0.00249 -0.00229 -0.00213 2.38655 2.39511 2.72805 2.72707 2.68562 2.69985 2.66078 2.75085 2.67247 2.71186 2.66775 2.66932 2.68480 2.05747 2.65285 2.06942 2.66332 2.06952 2.69704 2.84365 2.67195 2.05750 2.86977 2.06854 2.67927 2.06883 2.07016 2.88144 2.08683 2.08709 2.07784 2.08974 2.08981 2.07942 1.87777 2.14430 2.26111 1.89631 2.26836 2.11851 1.87898 2.09746 2.30674 1.88260 2.29133 2.10926 1.88912 2.29929 2.09478 2.05938 2.09649 2.12731 2.07487 2.10383 2.10449 2.07739 2.10031 2.10548 2.10668 2.11657 2.05994 2.06628 2.14894 2.06797 2.09820 2.10794 2.07704 2.10947 2.12164 2.05208 2.09404 2.09805 2.09110 2.12463 2.07185 2.08671 2.10242 2.10329 2.07747 1.95118 1.95050 1.86820 1.89488 1.89959 1.89822 1.94000 1.93961 1.90217 1.86962 1.90607 1.90580 -0.00124 3.14066 3.13717 -0.00412 0.00140 -3.13796 -3.13672 0.00710 0.00815 -3.13205 -3.13738 0.00561 0.00061 -3.14115 -3.14126 0.00017 3.14078 -0.00161 -0.00047 3.14032 0.00026 3.14086 -3.14114 -0.00054 0.00019 -3.14137 3.14157 0.00001 -0.00103 3.13864 3.14143 -0.00208 -3.13931 0.00174 0.00118 -3.14096 3.14053 -0.00043 0.00138 -3.13957 0.00044 3.14127 -3.14034 0.00049 -0.00021 -3.14150 3.14134 0.00006 0.00037 3.14132 -3.14067 0.00028 -0.00010 3.14120 -3.14096 0.00034 3.14130 -0.00057 -0.00104 3.14028 0.00016 -3.14132 3.14115 -0.00034 -2.08976 2.06541 -0.01114 1.05042 -1.07759 3.12904 -0.00106 3.14042 3.14117 -0.00053 -2.10433 2.09830 -0.00272 1.03755 -1.04301 3.13915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000045 0.004039 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.756648e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 19 19 13 17 4 7 13 5 8 6 9 7 10 12 11 20 14 21 15 22 14 17 16 23 18 24 16 25 26 19 27 28 29 30 31 32 1.2629 1.2673 1.4438 1.4434 1.421 1.4287 1.408 1.4557 1.4142 1.4351 1.4117 1.4125 1.4208 1.0888 1.4038 1.0951 1.4094 1.0952 1.4272 1.5046 1.414 1.0887 1.5185 1.0947 1.4178 1.0948 1.0955 1.5247 1.1043 1.1045 1.0996 1.1059 1.1059 1.1005 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 4 4 7 3 3 5 4 4 6 5 5 7 3 3 6 4 4 11 5 5 14 6 6 15 8 8 14 7 7 16 1 1 3 9 9 11 10 10 16 12 12 15 2 2 11 13 13 13 27 27 28 17 17 17 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 13 13 5 8 8 6 9 9 7 10 10 6 12 12 11 20 20 14 21 21 15 22 22 14 17 17 16 23 23 3 18 18 11 24 24 16 25 25 15 26 26 11 19 19 27 28 29 28 29 29 30 31 32 31 32 32 107.5711 122.8623 129.5663 108.6619 129.9527 121.3855 107.6575 120.17 132.1725 107.8678 131.2828 120.8494 108.2416 131.7323 120.026 117.9967 120.1054 121.8979 118.8847 120.5387 120.5765 119.0244 120.3401 120.6355 120.6957 121.2654 118.0389 118.3875 123.1163 118.4961 120.2305 120.7349 119.0345 120.8674 121.5601 117.5725 119.9833 120.2087 119.808 121.7293 118.7185 119.5522 120.4676 120.5082 119.0242 111.8331 111.7731 107.0367 108.5609 108.8079 108.7417 111.1816 111.1615 108.9875 107.0995 109.1784 109.1858 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 13 13 4 4 13 13 4 4 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 3 3 6 6 4 4 20 20 5 5 21 21 6 6 22 22 8 8 17 17 8 8 14 14 7 7 23 23 1 1 1 3 3 3 10 10 25 25 2 2 2 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 4 4 4 4 7 7 7 7 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 5 8 5 8 6 12 6 12 1 18 1 18 6 9 6 9 11 20 11 20 7 10 7 10 14 21 14 21 3 12 3 12 15 22 15 22 16 23 16 23 14 17 14 17 11 24 11 24 16 25 16 25 9 24 9 24 2 19 2 19 15 26 15 26 27 28 29 27 28 29 12 26 12 26 30 31 32 30 31 -0.0957 179.9392 179.7169 -0.2483 0.1108 -179.7759 -179.685 0.4283 0.44 -179.4456 -179.7918 0.3226 0.044 -179.9591 -179.9873 0.0096 179.9261 -0.1162 -0.0353 179.9224 0.0248 179.9526 -179.9715 -0.0438 0.0154 -179.9598 180.0114 0.0362 -0.0841 179.8182 179.9792 -0.1185 -179.8531 0.1158 0.0668 -179.9642 179.9552 -0.0205 0.0795 -179.8962 0.0367 179.9996 -179.9202 0.0427 -0.0139 -179.9894 179.9614 -0.0141 0.0205 179.9868 -179.9483 0.0179 -0.0125 179.9639 -179.9767 -0.0003 179.9871 -0.0606 -0.049 179.9033 0.0075 -179.9891 179.9844 -0.0123 -119.6929 118.3503 -0.6137 60.1921 -61.7647 179.2713 -0.0587 179.9379 179.9749 -0.0285 -120.4581 120.3234 -0.0656 59.5897 -59.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.127715 0.000000 2.275989 6.126364 0.000000 2.800361 4.749456 1.447844 0.000000 4.192393 4.987327 2.347870 1.432277 0.000000 4.584093 6.442401 2.341190 2.326026 1.456211 0.000000 3.651862 7.006163 1.439723 2.319716 2.337906 1.438332 0.000000 2.790482 3.619311 2.567324 1.393576 2.466142 3.657077 3.686108 0.000000 5.213503 4.182611 3.660947 2.445780 1.391973 2.609534 3.712671 2.857069 0.000000 5.927174 7.448158 3.656254 3.697233 2.598950 1.390918 2.456130 4.984920 3.327841 0.000000 4.165678 2.365127 3.786644 2.390679 2.792234 4.220568 4.658867 1.401295 2.444766 5.371972 0.000000 4.466701 8.400080 2.576128 3.693196 3.661397 2.458946 1.394717 5.030918 4.992129 2.850239 6.050833 0.000000 1.214495 6.688903 1.429261 2.526375 3.711787 3.743208 2.603032 3.106681 4.940732 5.002598 4.494944 3.273241 0.000000 5.185905 2.788297 4.204412 2.774185 2.396932 3.815968 4.666879 2.445910 1.397355 4.695842 1.407593 6.032510 5.239899 0.000000 6.443671 8.765077 4.211838 4.664678 3.814643 2.400454 2.792424 6.033475 4.700460 1.399275 6.604705 2.446608 5.361249 6.045183 0.000000 5.828880 9.171273 3.790350 4.654890 4.213415 2.780932 2.396071 6.044411 5.368714 2.432189 6.879686 1.400581 4.651866 6.595278 1.400221 0.000000 4.939424 1.213660 5.094065 3.788140 4.292468 5.722368 6.098693 2.534108 3.790072 6.862116 1.502058 7.480447 5.547708 2.486183 8.106161 8.363379 0.000000 2.385273 8.177445 2.508193 3.864539 4.837918 4.466834 3.074219 4.591645 6.167653 5.500316 5.970536 3.076500 1.493299 6.631212 5.479286 4.444134 7.038267 0.000000 4.587444 2.370438 5.395237 4.340892 5.208219 6.540397 6.618287 2.952719 5.005536 7.801246 2.570871 7.933639 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C 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 H 1S 2S 21 H 1S 2S 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 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 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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 H 1S|2S|21 H 1S|2S|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 1.13243 0.85925 0.97027 0.84511 1.11515 1.29485 1.00635 0.21770 0.40673 0.36622 1.13245 0.85922 0.97343 0.84382 1.26076 1.15869 0.98466 0.34690 0.29674 0.33222 1.15923 0.83093 0.82383 0.76199 0.95956 0.98009 1.13473 0.12863 0.10128 0.42632 1.17433 0.81375 0.75700 0.34579 0.90222 0.86022 0.82826 -0.08307 -0.02595 0.20830 1.17428 0.81372 0.75283 0.44137 0.91769 0.92168 0.79756 -0.10949 -0.09422 0.20785 1.17428 0.81374 0.75113 0.43333 0.92234 0.90941 0.80698 -0.10670 -0.11851 0.21718 1.17433 0.81380 0.75919 0.33770 0.87928 0.88580 0.82374 -0.08366 -0.00685 0.20256 1.17430 0.81381 0.74486 0.62512 0.91444 0.97079 0.75979 0.07918 0.14922 0.22390 1.17431 0.81398 0.74742 0.56056 0.92945 0.94000 0.77285 0.08255 0.15421 0.23544 1.17433 0.81400 0.75080 0.55009 0.92577 0.94377 0.76710 0.07199 0.17980 0.23064 1.17433 0.81383 0.75310 0.46692 0.91044 0.92207 0.78856 -0.11918 -0.31037 0.22062 1.17428 0.81402 0.74847 0.52912 0.91067 0.95195 0.79380 -0.01333 0.11876 0.25289 1.17451 0.81408 0.79810 0.22523 0.91618 0.84687 0.73873 0.02003 0.10668 0.14467 1.17436 0.81397 0.75188 0.56626 0.93775 0.93795 0.74603 0.13175 0.13281 0.21644 1.17437 0.81411 0.75353 0.52107 0.93073 0.92472 0.77079 0.06133 0.05292 0.23756 1.17437 0.81408 0.75324 0.54731 0.94203 0.91592 0.76296 0.13231 -0.00311 0.23409 1.17456 0.81378 0.79434 0.30825 0.91707 0.87364 0.70442 0.08274 0.08478 0.14215 1.17414 0.81425 0.72471 0.73191 0.90702 0.92301 0.93140 0.17730 0.22778 0.20426 1.17416 0.81424 0.72703 0.71411 0.93586 0.90100 0.92105 0.25276 0.16802 0.20512 0.50535 0.17601 0.51835 0.23612 0.51793 0.23527 0.52085 0.23648 0.51009 0.21470 0.51824 0.24741 0.51764 0.25136 0.50736 0.24885 0.50487 0.24158 0.50306 0.23004 0.50740 0.24478 0.50673 0.24686 0.50656 0.23449 -5.5757 1.3638 0.7786 5.7926 -112.4089 -103.3974 -113.6912 5.6823 4.3642 0.0462 -2.5764 6.4351 -3.8587 5.6823 4.3642 0.0462 -155.9041 55.7158 45.2321 -61.7432 92.3742 43.2421 -2.2121 36.3304 6.5858 -16.5359 -5298.4600 -1891.3560 -205.3363 490.2565 205.1137 96.1453 -140.2518 59.7849 -175.6412 -1218.4110 -945.1817 -383.8223 -90.7411 33.0516 34.8315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.245270 0.000000 2.328276 6.214244 0.000000 2.842807 4.833611 1.443757 0.000000 4.231414 5.056788 2.333574 1.428673 0.000000 4.629333 6.512428 2.332280 2.328479 1.455693 0.000000 3.703271 7.095112 1.443369 2.329366 2.336754 1.435079 0.000000 2.833397 3.693509 2.584104 1.407987 2.473609 3.671722 3.711794 0.000000 5.272493 4.226813 3.671213 2.464122 1.414206 2.623592 3.731468 2.872751 0.000000 5.996172 7.512046 3.672446 3.717770 2.612180 1.411671 2.475868 5.013810 3.336553 0.000000 4.225958 2.409068 3.819410 2.424701 2.819194 4.250140 4.699896 1.420788 2.462389 5.406671 0.000000 4.537777 8.507527 2.606272 3.722441 3.674815 2.466421 1.412496 5.078039 5.021285 2.865785 6.110680 0.000000 1.262854 6.787609 1.420956 2.515938 3.691495 3.724319 2.591378 3.121039 4.946701 5.008666 4.527383 3.288976 0.000000 5.258780 2.823052 4.234455 2.810324 2.426649 3.840506 4.702323 2.475026 1.403808 4.714696 1.427193 6.081308 5.270033 0.000000 6.534225 8.849616 4.251657 4.704000 3.840620 2.431032 2.831376 6.083723 4.722505 1.409411 6.659194 2.473444 5.391070 6.080136 0.000000 5.912875 9.274511 3.829191 4.693347 4.237106 2.802854 2.427675 6.098348 5.399555 2.448194 6.942866 1.413983 4.678985 6.642977 1.417753 0.000000 4.987120 1.267297 5.126022 3.819964 4.322835 5.754170 6.139434 2.549805 3.816455 6.900332 1.504619 7.541065 5.581848 2.513882 8.163306 8.428382 0.000000 2.420901 8.306049 2.533658 3.886518 4.849015 4.475211 3.084834 4.634061 6.204635 5.530680 6.031824 3.097760 1.518506 6.691354 5.527139 4.479953 7.098400 0.000000 4.615607 2.427443 5.443416 4.391958 5.266880 6.601277 6.681187 2.984113 5.072121 7.877287 2.610468 8.018345 5.507138 3.901489 9.030432 9.080865 1.524670 6.960212 0.000000 2.186916 4.058785 2.885928 2.169253 3.457188 4.495411 4.233370 1.088758 3.961417 5.886725 2.199730 5.491518 2.894149 3.471740 6.837205 6.661022 2.800461 4.380882 2.632191 0.000000 6.299040 4.881327 4.517858 3.460353 2.184742 2.951074 4.280096 3.967856 1.095106 3.183316 3.457234 5.415904 5.867283 2.175768 4.586098 5.516215 4.689215 7.023158 6.040558 5.056513 0.000000 6.790749 7.388689 4.511549 4.255385 2.929077 2.180373 3.469043 5.401372 3.170864 1.095150 5.514661 3.960924 5.902793 4.569179 2.181483 3.445458 6.952698 6.551675 8.089879 6.375684 2.665818 0.000000 4.420364 9.139808 2.972689 4.306457 4.541359 3.474071 2.204726 5.555296 5.933268 3.953520 6.731119 1.088726 3.169269 6.883360 3.443016 2.157222 8.089015 2.483351 8.384360 5.774656 6.418339 5.048637 0.000000 6.271623 2.446558 5.328935 3.904040 3.433399 4.785042 5.749684 3.446188 2.185755 5.492444 2.163658 7.107953 6.348973 1.094654 6.891848 7.577679 2.665265 7.781641 4.183251 4.353255 2.533830 5.164274 7.943593 0.000000 7.628489 9.680135 5.345199 5.741143 4.769065 3.428051 3.926001 7.099753 5.477809 2.176636 7.577918 3.457443 6.478871 6.871192 1.094791 2.179843 9.074585 6.548696 10.015453 7.891969 5.154283 2.518322 4.330912 7.591477 0.000000 6.676316 10.360732 4.750231 5.727833 5.330635 3.898325 3.417158 7.124146 6.490339 3.437102 8.016919 2.165187 5.416801 7.738433 2.177650 1.095483 9.495026 4.940250 10.098114 7.623782 6.570356 4.347220 2.459803 8.670605 2.502280 0.000000 3.155964 8.768735 2.861215 4.235120 5.023066 4.467623 3.080960 5.111467 6.397915 5.378328 6.460810 2.830581 2.184649 7.001689 5.227843 4.111253 7.594668 1.104321 7.546715 4.966853 7.135544 6.421873 2.131539 8.088237 6.198099 4.474890 0.000000 3.148188 8.778897 2.871043 4.246932 5.040800 4.487727 3.097198 5.119156 6.416419 5.400457 6.471640 2.842994 2.184027 7.017251 5.248123 4.126668 7.602693 1.104483 7.548760 4.968270 7.156175 6.445291 2.132609 8.104352 6.218718 4.486441 1.793293 0.000000 2.486339 8.697413 3.415193 4.634619 5.746907 5.513143 4.152913 5.132185 7.048147 6.614373 6.552930 4.183967 2.119775 7.380274 6.624494 5.549370 7.449773 1.099615 7.085806 4.654365 7.931617 7.621435 3.485685 8.452251 7.639698 5.940059 1.792112 1.791503 0.000000 4.169513 3.160620 5.195763 4.294907 5.297726 6.544633 6.486781 2.950094 5.281661 7.860207 2.909627 7.771779 5.118191 4.247682 8.941211 8.892123 2.183133 6.515732 1.105886 2.411038 6.289858 8.158743 8.062931 4.662288 9.952208 9.876823 7.011307 7.234942 6.576280 0.000000 4.174131 3.159692 5.197437 4.295675 5.297549 6.544624 6.487347 2.951146 5.280696 7.859626 2.909600 7.771566 5.122937 4.246651 8.940324 8.891275 2.182899 6.523668 1.105910 2.412743 6.288343 8.157966 8.062669 4.660618 9.951019 9.875607 7.241477 7.017480 6.589043 1.779109 0.000000 5.638369 2.526594 6.543725 5.471064 6.273686 7.641971 7.772259 4.066019 5.939103 8.884907 3.518266 9.115796 6.580769 4.664338 10.072981 10.163974 2.151144 8.014241 1.100455 3.723360 6.838721 9.032888 9.483771 4.727326 11.039269 11.188043 8.607513 8.609304 8.082693 1.798211 1.798313 0.000000 0.6744015 0.2568865 0.1864691 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8834 LenP2D= 29099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.282063540371 -821.164299779944 0.117763760427 -821.553880050840 -0.389580270896 -821.601727697968 -0.047847647128 -821.652909873568 -0.051182175600 -821.659951609841 -0.007041736273 -821.660908790761 -0.000957180920 -821.660964016047 -0.000055225286 -821.660979175191 -0.000015159144 -821.661059225014 -0.000080049822 -821.661059025446 0.000000199568 -821.661059509491 -0.000000484045 -821.661059595499 -0.000000086008 -821.661059610605 -0.000000015106 -821.661059612335 -0.000000001730 -821.661059612441 -0.000000000106 -821.661059612430 0.000000000011 -821.661059612 17 8.184747925846e+02 -4.559621645920e+03 1.596509509460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19363817e+00 5.36578605e-01 3.06339907e-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 8 8 7 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 0.061483342 0.030621103 0.005364057 0.046284691 -0.057485335 -0.024454692 -0.002185883 -0.010958427 -0.002022471 -0.012132139 0.004027307 0.000996490 -0.011703463 0.016662349 0.002948956 0.011722155 0.012961847 0.001831858 0.012477232 -0.000459552 -0.000841256 0.002846507 0.015117458 0.003433066 0.003424960 -0.008556625 -0.001627249 -0.001791636 -0.009148053 -0.001435371 0.009741958 -0.001444672 -0.000898911 -0.003068075 0.008064165 0.001373205 -0.045770077 -0.032999295 -0.004789573 0.002087795 -0.014855563 -0.003268601 -0.006182448 -0.010290723 -0.001660812 -0.010649375 0.004173984 0.001111902 -0.041564085 0.043960053 0.019615730 -0.012440845 0.015649110 0.002638595 0.011535554 0.013609255 0.005643947 -0.001367478 -0.004438085 -0.000316758 -0.001244162 -0.004608451 -0.000577625 0.000418036 -0.004145335 -0.000636697 -0.002421681 0.001216063 -0.000600202 0.001360639 0.001439078 0.000237868 -0.003345277 -0.002657054 -0.000333471 -0.002983958 0.001006175 0.000321553 -0.000076088 -0.001366002 0.001448088 -0.001705578 -0.002501502 -0.002151458 0.003682871 -0.003704458 -0.000497976 -0.003907947 0.001006524 0.003285167 -0.003132477 0.003316485 -0.002474784 0.000606929 -0.003211822 -0.001662573 0.061483342 0.014899344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.672690181725 -821.672734670185 -0.000044488460 -821.672848975323 -0.000114305138 -821.672843237430 0.000005737893 -821.672849764693 -0.000006527263 -821.672849876829 -0.000000112136 -821.672849945355 -0.000000068526 -821.672849950401 -0.000000005047 -821.672849950843 -0.000000000442 -821.672849950886 -0.000000000043 -821.672849950897 -0.000000000011 -821.672849951 11 8.176444519956e+02 -4.535480180450e+03 1.584894859189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.763644 -18.748452 -14.080520 -10.032942 -9.986792 -9.971761 -9.962603 -9.933850 -9.932634 -9.930444 -9.927163 -9.926940 -9.923783 -9.922962 -9.922013 -9.920921 -9.920418 -9.914362 -9.893818 -0.980917 -0.942766 -0.911818 -0.796168 -0.791454 -0.738433 -0.708406 -0.699656 -0.688368 -0.676343 -0.657501 -0.615026 -0.586449 -0.566322 -0.545124 -0.528723 -0.507212 -0.475996 -0.459982 -0.446839 -0.436472 -0.435846 -0.428286 -0.411737 -0.404874 -0.401301 -0.398935 -0.396219 -0.389458 -0.379441 -0.368569 -0.357399 -0.356210 -0.344410 -0.340181 -0.336071 -0.328705 -0.318654 -0.314375 -0.311272 -0.295823 -0.268204 -0.247346 -0.227827 -0.216248 -0.214106 -0.198017 -0.102416 -0.074430 -0.055680 -0.049630 -0.014843 0.012246 0.063551 0.074851 0.082984 0.083488 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1.242291 1.266768 1.297458 1.356403 1.421435 1.438905 1.461732 1.490345 1.649540 1.684931 22.262446 22.396724 22.437380 22.510839 22.546614 22.560893 22.601134 22.608968 22.615729 22.635059 22.658931 22.669646 22.728200 22.744506 22.768706 22.804279 31.504147 41.526075 41.547942 29.116987 29.117241 22.045146 15.958247 15.956653 15.954052 15.953086 15.951744 15.951314 15.954103 15.954559 15.955692 15.953709 15.955777 15.954196 15.954257 15.952475 15.954223 15.954537 2.418182 2.619525 2.017811 1.654529 1.517490 1.605497 1.546246 1.707726 1.603028 1.635841 1.558260 1.518981 1.671062 1.602428 1.546109 1.451348 1.490320 1.314743 1.533834 1.682800 1.104252 1.353573 1.395106 1.308015 1.460774 1.497078 1.238758 1.013302 1.051555 1.625045 1.733415 1.669193 1.484656 1.285258 1.403177 1.055979 1.629165 1.519575 1.569241 1.503458 1.597460 1.262943 1.185140 2.405756 1.356450 1.519312 2.350830 1.676966 1.855223 1.618543 1.505456 1.753200 1.829736 1.247415 1.575806 1.377902 1.728172 1.172662 1.178968 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2.782720 2.784933 2.925643 2.876223 3.297777 3.914714 5.036930 5.094923 57.410450 57.404288 57.409050 57.412751 57.408817 57.404183 57.397988 57.396533 57.399537 57.402745 57.395693 57.401395 57.393867 57.400502 57.387191 57.382858 80.071418 105.845688 105.844227 8.176444519956D+02 PT2694.200S Fri Mar 9 13:17:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N 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 -0.214058 -0.188897 -0.306596 0.219164 0.176724 0.196828 0.214122 -0.455414 -0.410761 -0.408300 0.379662 -0.280635 0.214919 -0.409191 -0.241120 -0.273194 0.104268 -0.815786 -0.813343 0.318644 0.245524 0.246797 0.242672 0.275209 0.234350 0.231001 0.243788 0.253550 0.266901 0.247818 0.246408 0.258945 0.00000 -9.97176 -9.96260 -9.93385 -9.93263 -9.93044 -9.92716 -9.92694 -9.92378 -9.92296 -9.92201 -9.92092 -9.92042 -9.91436 -9.89382 -0.98092 -0.94277 -0.91182 -0.79617 -0.79145 -0.73843 -0.70841 -0.69966 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|21 H 1S|2S|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 1.13252 0.85918 0.97311 0.86828 1.09478 1.27416 1.00873 0.24424 0.41352 0.38175 1.13255 0.85915 0.97656 0.86715 1.24437 1.16243 0.95555 0.36519 0.30788 0.35703 1.15923 0.83095 0.82441 0.75678 0.96054 0.98282 1.13225 0.12527 0.09727 0.42041 1.17432 0.81377 0.75627 0.34966 0.89905 0.85938 0.83001 -0.08735 -0.03877 0.20820 1.17430 0.81373 0.75140 0.46549 0.91465 0.91954 0.79324 -0.11279 -0.09070 0.21004 1.17429 0.81376 0.74979 0.45282 0.91891 0.90695 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7.5018 1.5906 1.3323 -173.1340 53.3086 38.5108 -67.9517 100.9106 23.0551 0.7172 35.7741 2.7581 -12.1290 -5426.4992 -1952.2421 -196.1058 557.7169 102.3440 123.5327 -136.1956 14.8183 -175.5214 -1269.2630 -946.2038 -387.5228 -61.7026 13.6892 33.9362 0 -821.67285 7.258E-9 7.559E-5 -1.785208,3.8924769,-2.1072689,5.5774256,1.1825939,0.990515 C01 [X(C16H13N1O2)] -2.3932873 0.478731 0.0804794 @ 0.000081340 -0.000052023 -0.000046287 0.000104473 -0.000165335 0.000004997 -0.000116746 -0.000366667 -0.000088289 -0.000029751 0.000116575 0.000041046 0.000022511 -0.000005749 0.000023322 -0.000003147 0.000022135 -0.000030731 0.000160944 0.000129519 0.000026537 0.000033646 -0.000061000 -0.000006790 -0.000033144 -0.000014864 -0.000033936 -0.000058627 -0.000001008 0.000004521 -0.000155175 0.000055039 0.000042603 -0.000019008 -0.000061375 0.000000219 0.000006818 0.000192372 0.000118567 0.000045735 -0.000026498 -0.000009693 0.000040689 -0.000054792 -0.000005797 0.000034809 0.000050636 0.000005350 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CBGUSER 000274870 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26460.inp" -scrdir="/scratch/" chk=000274870-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 000274870 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000087 0.044348 0.008831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.526430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.2679961974 216 508 216 66 66 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 32 32 32 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.245270 0.000000 2.328275 6.214244 0.000000 2.842806 4.833611 1.443756 0.000000 4.231413 5.056788 2.333573 1.428674 0.000000 4.629333 6.512428 2.332280 2.328480 1.455693 0.000000 3.703270 7.095111 1.443369 2.329366 2.336753 1.435079 0.000000 2.833396 3.693509 2.584104 1.407987 2.473609 3.671723 3.711793 0.000000 5.272493 4.226812 3.671213 2.464123 1.414207 2.623593 3.731468 2.872751 0.000000 5.996172 7.512046 3.672446 3.717771 2.612180 1.411671 2.475868 5.013810 3.336553 0.000000 4.225958 2.409068 3.819409 2.424701 2.819195 4.250141 4.699896 1.420788 2.462389 5.406672 0.000000 4.537777 8.507527 2.606273 3.722442 3.674814 2.466420 1.412496 5.078039 5.021286 2.865785 6.110681 0.000000 1.262854 6.787610 1.420957 2.515938 3.691495 3.724319 2.591378 3.121039 4.946702 5.008667 4.527384 3.288976 0.000000 5.258780 2.823051 4.234454 2.810325 2.426649 3.840507 4.702323 2.475027 1.403807 4.714696 1.427193 6.081308 5.270034 0.000000 6.534225 8.849616 4.251657 4.704001 3.840620 2.431031 2.831376 6.083723 4.722505 1.409411 6.659194 2.473443 5.391070 6.080136 0.000000 5.912875 9.274511 3.829191 4.693348 4.237106 2.802854 2.427675 6.098348 5.399556 2.448194 6.942866 1.413983 4.678985 6.642977 1.417753 0.000000 4.987121 1.267297 5.126022 3.819964 4.322835 5.754171 6.139434 2.549806 3.816455 6.900333 1.504620 7.541065 5.581849 2.513883 8.163306 8.428383 0.000000 2.420901 8.306050 2.533659 3.886519 4.849015 4.475211 3.084835 4.634061 6.204636 5.530681 6.031824 3.097761 1.518506 6.691355 5.527139 4.479953 7.098401 0.000000 4.615607 2.427443 5.443416 4.391957 5.266880 6.601277 6.681186 2.984112 5.072121 7.877287 2.610468 8.018345 5.507137 3.901489 9.030432 9.080865 1.524670 6.960212 0.000000 2.186916 4.058785 2.885927 2.169252 3.457188 4.495411 4.233370 1.088757 3.961417 5.886725 2.199730 5.491518 2.894149 3.471740 6.837204 6.661022 2.800461 4.380882 2.632191 0.000000 6.299040 4.881327 4.517858 3.460354 2.184742 2.951074 4.280095 3.967857 1.095106 3.183317 3.457234 5.415904 5.867284 2.175767 4.586098 5.516216 4.689215 7.023159 6.040557 5.056512 0.000000 6.790748 7.388688 4.511548 4.255386 2.929077 2.180373 3.469043 5.401372 3.170863 1.095149 5.514661 3.960924 5.902793 4.569178 2.181483 3.445458 6.952698 6.551675 8.089879 6.375683 2.665819 0.000000 4.420364 9.139808 2.972689 4.306458 4.541359 3.474071 2.204727 5.555297 5.933268 3.953521 6.731119 1.088727 3.169269 6.883361 3.443016 2.157222 8.089016 2.483351 8.384360 5.774656 6.418339 5.048637 0.000000 6.271622 2.446557 5.328935 3.904040 3.433400 4.785042 5.749684 3.446188 2.185755 5.492445 2.163658 7.107953 6.348973 1.094654 6.891849 7.577679 2.665265 7.781641 4.183250 4.353255 2.533830 5.164274 7.943594 0.000000 7.628488 9.680135 5.345198 5.741143 4.769064 3.428050 3.926001 7.099753 5.477809 2.176636 7.577919 3.457442 6.478871 6.871191 1.094791 2.179843 9.074585 6.548696 10.015453 7.891969 5.154284 2.518322 4.330911 7.591477 0.000000 6.676315 10.360731 4.750231 5.727834 5.330635 3.898325 3.417158 7.124146 6.490340 3.437102 8.016919 2.165186 5.416801 7.738433 2.177650 1.095483 9.495027 4.940250 10.098113 7.623782 6.570356 4.347220 2.459803 8.670606 2.502280 0.000000 3.155964 8.768735 2.861215 4.235120 5.023065 4.467623 3.080961 5.111467 6.397915 5.378328 6.460810 2.830582 2.184648 7.001689 5.227843 4.111253 7.594668 1.104320 7.546715 4.966853 7.135544 6.421873 2.131539 8.088237 6.198099 4.474890 0.000000 3.148188 8.778896 2.871044 4.246932 5.040799 4.487727 3.097198 5.119156 6.416420 5.400457 6.471640 2.842995 2.184027 7.017251 5.248123 4.126668 7.602693 1.104484 7.548760 4.968270 7.156175 6.445291 2.132609 8.104352 6.218718 4.486441 1.793293 0.000000 2.486339 8.697413 3.415193 4.634619 5.746906 5.513143 4.152914 5.132185 7.048147 6.614374 6.552930 4.183968 2.119774 7.380274 6.624494 5.549370 7.449773 1.099614 7.085806 4.654365 7.931617 7.621435 3.485685 8.452250 7.639698 5.940059 1.792112 1.791503 0.000000 4.169514 3.160620 5.195763 4.294906 5.297727 6.544634 6.486781 2.950094 5.281661 7.860208 2.909628 7.771779 5.118192 4.247683 8.941211 8.892124 2.183134 6.515732 1.105886 2.411038 6.289858 8.158743 8.062931 4.662288 9.952208 9.876824 7.011307 7.234943 6.576280 0.000000 4.174131 3.159693 5.197436 4.295674 5.297549 6.544624 6.487346 2.951146 5.280697 7.859626 2.909600 7.771567 5.122937 4.246652 8.940324 8.891275 2.182899 6.523668 1.105910 2.412744 6.288343 8.157965 8.062669 4.660618 9.951019 9.875607 7.241476 7.017480 6.589042 1.779109 0.000000 5.638369 2.526595 6.543726 5.471064 6.273686 7.641972 7.772259 4.066019 5.939103 8.884908 3.518267 9.115797 6.580769 4.664339 10.072982 10.163975 2.151144 8.014242 1.100456 3.723361 6.838721 9.032888 9.483772 4.727326 11.039270 11.188044 8.607513 8.609304 8.082694 1.798212 1.798314 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,10,12,14,9,8,17,13,11,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s6;s8;s7;s1s3;s9s11;s10;s12s15;s2s11;s13;s17;s8;s9;s10;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6744014 0.2568865 0.1864691 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= 9870 NPrTT= 51159 LenC2= 8834 LenP2D= 29099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.296918763614 -821.094438762911 0.202480000703 -821.560112562326 -0.465673799414 -821.611680992278 -0.051568429952 -821.659805207549 -0.048124215272 -821.671416102340 -0.011610894790 -821.672745059545 -0.001328957205 -821.672849700474 -0.000104640929 -821.672878683957 -0.000028983482 -821.672850694554 0.000027989403 -821.672850267860 0.000000426694 -821.672850972982 -0.000000705122 -821.672851015824 -0.000000042843 -821.672851052918 -0.000000037093 -821.672851055873 -0.000000002955 -821.672851056029 -0.000000000156 -821.672851056026 0.000000000003 -821.672851056055 -0.000000000029 -821.672851056 18 8.176443436188e+02 -4.535479737822e+03 1.584894546950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753392. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 9.33D+02 2.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 2.06D+02 2.78D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 8.60D-01 9.43D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 4.06D-04 1.77D-03. 78 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 6.86D-08 2.29D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.12D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.57D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.254 7.778 211.981 0.093 -0.150 79.974 624.583 15.746 460.090 0.323 -0.630 125.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335.100S Fri Mar 9 13:27:12 2018 -18.76365 -18.74845 -14.08052 -10.03294 -9.98679 -9.97176 -9.96261 -9.93385 -9.93263 -9.93045 -9.92717 -9.92695 -9.92379 -9.92297 -9.92202 -9.92092 -9.92042 -9.91437 -9.89382 -0.98092 -0.94276 -0.91182 -0.79617 -0.79145 -0.73843 -0.70841 -0.69966 -0.68837 -0.67634 -0.65750 -0.61503 -0.58645 -0.56632 -0.54513 -0.52873 -0.50721 -0.47600 -0.45998 -0.44684 -0.43647 -0.43585 -0.42829 -0.41174 -0.40488 -0.40130 -0.39894 -0.39622 -0.38946 -0.37945 -0.36857 -0.35740 -0.35621 -0.34442 -0.34018 -0.33608 -0.32871 -0.31866 -0.31438 -0.31127 -0.29583 -0.26820 -0.24735 -0.22783 -0.21625 -0.21411 -0.19802 -0.10242 -0.07443 -0.05568 -0.04963 -0.01484 0.01224 0.06354 0.07485 0.08296 0.08348 0.09176 0.10385 0.11115 0.12100 0.12537 0.12564 0.13061 0.13849 0.14437 0.15018 0.15943 0.16042 0.16278 0.17686 0.18465 0.18874 0.19955 0.20782 0.21409 0.22404 0.22746 0.23478 0.23891 0.24147 0.24661 0.25440 0.25841 0.25978 0.27405 0.27747 0.28284 0.28477 0.30074 0.30692 0.31321 0.32307 0.33610 0.33765 0.34196 0.34612 0.35309 0.35586 0.35984 0.36408 0.36777 0.36962 0.37703 0.38904 0.39731 0.40270 0.40538 0.41005 0.41135 0.42364 0.43637 0.43695 0.46026 0.46881 0.46969 0.47977 0.48056 0.48489 0.49042 0.50861 0.52825 0.54330 0.55568 0.56974 0.58796 0.59726 0.59917 0.61477 0.63255 0.63943 0.65279 0.66266 0.67908 0.68988 0.72115 0.74245 0.75165 0.77078 0.77659 0.79349 0.81262 0.81829 0.84546 0.88249 0.88815 0.90605 0.93407 0.94389 0.94701 0.97255 0.98054 1.00235 1.02430 1.03129 1.06344 1.07135 1.08036 1.08411 1.09142 1.10701 1.12440 1.13482 1.15915 1.16663 1.18191 1.19710 1.21503 1.24229 1.26678 1.29742 1.35639 1.42140 1.43888 1.46170 1.49031 1.64954 1.68492 22.26244 22.39673 22.43737 22.51084 22.54661 22.56089 22.60113 22.60897 22.61573 22.63506 22.65893 22.66964 22.72820 22.74450 22.76870 22.80428 31.50415 41.52607 41.54795 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 O O N 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 -0.250316 -0.227879 -0.290031 0.235436 0.161169 0.190742 0.212162 -0.453084 -0.396912 -0.396281 0.379440 -0.279759 0.201670 -0.397167 -0.239736 -0.262127 0.097975 -0.793915 -0.790856 0.322489 0.240481 0.242934 0.246561 0.280122 0.233137 0.228986 0.244640 0.244413 0.268451 0.244137 0.244130 0.258985 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 O O N C C C C C C C C C C C C C C C C -0.250316 -0.227879 -0.290031 0.235436 0.161169 0.190742 0.212162 -0.130595 -0.156430 -0.153347 0.379440 -0.033198 0.201670 -0.117044 -0.006600 -0.033140 0.097975 -0.036410 -0.043603 0.00000 -2.42653303e+00 2.74330364e-01 1.34644072e-03 3.13254291e+02 7.77761815e+00 2.11981305e+02 9.31328278e-02 -1.49556067e-01 7.99736961e+01 -3.9968 -0.0010 -0.0008 -0.0007 5.0984 7.9463 43.0822 57.7567 59.9901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0349 57.7167 59.9557 92.8326 119.5255 142.8202 152.9131 178.6331 216.0125 236.2657 279.2833 309.7818 320.8386 341.7996 342.9617 388.6710 417.9546 429.6454 460.6113 505.7775 528.0086 545.7392 559.8510 582.5244 593.1237 594.1991 640.5480 666.5461 676.3116 718.9988 742.2624 757.2247 784.0308 794.5230 856.7236 870.4286 917.4046 936.1743 946.5218 948.9485 965.7702 985.1049 994.5836 994.8579 1013.5759 1027.9521 1037.9029 1039.2719 1070.7146 1116.8357 1131.9668 1173.3714 1176.1229 1208.7001 1231.8214 1285.5181 1290.8437 1311.2300 1332.1118 1370.9160 1386.5263 1397.3168 1400.2027 1434.7641 1443.4813 1447.5697 1455.4578 1462.4898 1469.5677 1475.8571 1494.7273 1569.6659 1586.8846 1601.4501 1605.3541 1614.1243 1628.4004 2986.9191 2995.9242 3070.5465 3087.2710 3124.4744 3133.4409 3135.4797 3140.3776 3146.3375 3164.8473 3167.1260 3214.0918 3217.0110 3.3051 7.1141 3.8881 5.2759 5.2514 3.4285 1.0974 4.7921 5.0179 4.6294 1.1311 6.8358 4.3910 3.8027 4.3962 8.7694 3.7501 3.1131 3.0928 6.6629 3.3170 4.7561 3.2829 4.5248 3.4220 4.3228 6.2527 3.3031 5.8095 5.6971 2.6100 1.6978 6.2160 2.8726 1.3612 1.6265 4.0198 1.4018 1.3986 2.0448 7.3134 1.3253 1.3529 6.5018 1.9540 1.8341 2.0284 1.6586 1.8736 1.8801 1.5893 2.2003 1.2650 2.0308 1.7658 2.9825 1.8074 3.2505 2.5484 1.2904 1.2453 4.2765 6.2174 5.4850 1.8744 1.2063 2.4289 1.0487 1.2740 1.0481 3.7189 7.4442 6.8005 8.0907 7.2282 7.9056 7.5868 1.0375 1.0379 1.0966 1.0988 1.0995 1.0982 1.0863 1.0888 1.0917 1.0962 1.0990 1.0928 1.0923 0.0036 0.0140 0.0082 0.0268 0.0442 0.0412 0.0151 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