Gaussian 09 GINC-KIMIK2073 CBGUSER 000226796 EM64L-G09RevD.01 8-Jan-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 226.16599999999988 0 1 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1874.inp" -scrdir="/scratch/" chk=000226796.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226796 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 5 12 9 4 9 19 5 6 8 10 20 9 13 14 11 21 11 22 23 17 24 25 15 26 16 27 18 28 18 29 30 31 32 33 1.3631 1.4258 1.2417 1.4164 1.4019 1.0165 1.3849 1.3853 1.395 1.3948 1.0792 1.4542 1.395 1.3949 1.3949 1.0867 1.3947 1.0863 1.0861 1.5139 1.0954 1.0972 1.3948 1.0869 1.3949 1.086 1.3947 1.0861 1.3948 1.0862 1.0935 1.0951 1.095 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 3 3 5 1 1 4 4 4 10 9 9 13 5 5 11 2 2 3 6 6 11 8 8 10 1 1 1 17 17 24 7 7 15 7 7 16 13 13 18 14 14 18 12 12 12 30 30 31 15 15 16 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 9 19 19 5 6 6 4 8 8 10 20 20 13 14 14 11 21 21 3 7 7 11 22 22 10 23 23 17 24 25 24 25 25 15 26 26 16 27 27 18 28 28 18 29 29 30 31 32 31 32 32 16 33 33 117.0038 128.5153 113.089 118.3513 119.9671 118.6322 121.4006 121.6417 119.0582 119.3001 119.2993 125.4745 115.2261 119.995 120.0112 119.9938 119.9991 120.872 119.1269 125.0205 119.0794 115.8892 120.004 120.0899 119.9062 119.997 120.0091 119.9938 109.0086 108.927 111.0868 109.8696 109.1266 108.811 120.0039 121.1822 118.8132 119.9949 122.6893 117.274 119.998 120.0085 119.9935 120.0043 120.0322 119.9612 110.9717 110.568 110.6381 108.8446 108.835 106.8685 120.0051 119.9977 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 9 9 19 19 4 4 19 19 3 3 6 6 3 3 5 5 1 1 4 4 4 4 20 20 13 13 14 14 9 9 14 14 9 9 13 13 5 5 21 21 6 6 22 22 1 1 1 24 24 24 25 25 25 7 7 26 26 7 7 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 12 12 12 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 8 17 24 25 5 6 5 6 2 7 2 7 1 8 1 8 10 20 10 20 11 21 11 21 11 22 11 22 2 3 2 3 15 26 15 26 16 27 16 27 10 23 10 23 8 23 8 23 30 31 32 30 31 32 30 31 32 18 28 18 28 18 29 18 29 16 33 16 33 15 33 15 33 -120.0126 60.0014 149.3887 -90.733 29.1062 179.9937 -0.0012 -2.5018 177.5033 -0.0026 -178.7818 -177.3941 3.8267 0.0107 179.9966 -179.9946 -0.0087 179.9935 -0.013 -0.0012 179.9922 -179.9982 0.5243 0.0155 -179.462 0.0044 179.9715 -179.9897 -0.0225 28.1695 -152.9745 -151.859 26.997 179.9847 0.3 0.0132 -179.6715 -179.9773 2.4396 -0.0058 -177.5889 -0.0125 -179.8881 179.4741 -0.4014 0.0025 179.8781 -179.9647 -0.0892 179.3514 -59.7649 58.4327 60.0577 -179.0586 -60.861 -59.1662 61.7175 179.9151 -0.0074 -179.958 179.6848 -0.2659 -0.0074 -179.4605 177.7041 -1.749 -0.0058 179.8954 179.9448 -0.1539 0.0132 -179.8881 179.4668 -0.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8529 LenP2D= 27748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00344 0.00428 0.01477 0.01582 0.01613 0.01691 0.01920 0.02034 0.02151 0.02155 0.02156 0.02157 0.02158 0.02158 0.02158 0.02158 0.02158 0.02160 0.02169 0.02182 0.02210 0.02217 0.02284 0.02420 0.04609 0.05500 0.05563 0.05691 0.05808 0.11202 0.13758 0.14540 0.15628 0.15718 0.15982 0.15998 0.16000 0.16000 0.16007 0.16014 0.16022 0.16071 0.16127 0.16437 0.21951 0.21991 0.22008 0.22254 0.22656 0.22775 0.23375 0.24055 0.24699 0.25256 0.25512 0.26664 0.31048 0.32026 0.33849 0.34165 0.34238 0.34301 0.34421 0.35126 0.35183 0.35251 0.35263 0.35269 0.35291 0.35296 0.35424 0.35533 0.36986 0.37500 0.40187 0.42231 0.42722 0.42771 0.43855 0.44884 0.45048 0.45915 0.46304 0.46461 0.46512 0.46680 0.46840 0.49671 0.51028 0.51725 0.54948 0.86087 RFO step: Lambda=-2.15217204D-08. 1 2 3 0.00143848 0.00000125 0.00000000 0.00000093 0.00000003 0.00000003 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 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 2.66870 2.78768 2.40423 2.67656 2.62966 1.93524 2.70489 2.67457 2.66028 2.67279 2.06212 2.85348 2.68105 2.68506 2.67682 2.06689 2.66563 2.06921 2.06953 2.88418 2.09537 2.09548 2.66381 2.06891 2.66855 2.07328 2.67432 2.07012 2.67242 2.07036 2.08810 2.08555 2.08527 2.07055 2.06310 2.23902 1.97601 2.06761 2.01919 2.18458 2.07941 1.98871 2.18386 2.11062 2.08965 2.07063 2.12290 2.04142 2.16316 2.07830 2.08295 2.10880 2.09143 2.15231 2.11803 2.01276 2.10761 2.08012 2.09546 2.09612 2.08524 2.10182 1.86891 1.90360 1.90459 1.94444 1.94385 1.89770 2.10443 2.05752 2.12120 2.09978 2.11387 2.06884 2.09596 2.09223 2.09500 2.09810 2.09054 2.09450 1.91879 1.93342 1.93378 1.89032 1.89124 1.89516 2.08962 2.09807 2.09545 3.13224 -0.01012 3.13956 -1.03738 1.03346 -3.13791 0.00446 -0.03276 3.10960 0.05373 -3.10191 -3.04976 0.07779 0.00026 -3.14061 3.14113 0.00026 3.13824 -0.00728 -0.00255 3.13511 -3.13922 0.00224 0.00156 -3.14017 0.00306 -3.14117 -3.13449 0.00448 0.30160 -2.82625 -2.81337 0.34197 -3.13537 -0.00151 -0.01905 3.11481 3.13008 0.02887 0.01564 -3.08557 -0.00108 -3.14155 3.14064 0.00017 -0.00122 3.13924 -3.14016 0.00030 3.13972 -1.05481 1.04970 1.05963 -3.13490 -1.03039 -1.06250 1.02615 3.13067 0.00790 -3.13601 -3.12568 0.01360 -0.00113 -3.13182 3.10111 -0.02957 0.00685 3.13845 -3.13242 -0.00082 -0.01021 3.14136 3.12046 -0.01116 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00021 0.00003 0.00004 0.00002 0.00002 0.00012 -0.00005 0.00000 0.00007 0.00001 0.00003 0.00002 0.00003 0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00008 0.00000 0.00011 -0.00011 -0.00008 0.00002 0.00006 0.00005 0.00005 -0.00010 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00002 0.00011 -0.00013 -0.00003 -0.00004 0.00006 0.00000 -0.00008 0.00007 -0.00005 0.00002 -0.00013 0.00001 0.00013 0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00011 0.00009 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00019 -0.00020 0.00008 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00022 -0.00010 0.00035 0.00034 0.00029 -0.00001 -0.00007 -0.00004 -0.00010 0.00007 0.00018 0.00010 0.00021 0.00004 -0.00007 0.00010 -0.00001 0.00005 0.00010 -0.00001 0.00004 -0.00010 -0.00013 0.00003 -0.00001 0.00003 0.00006 -0.00003 0.00000 0.00123 0.00112 0.00131 0.00120 0.00004 -0.00001 -0.00004 -0.00009 -0.00005 0.00002 0.00003 0.00010 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00187 -0.00167 -0.00168 -0.00186 -0.00167 -0.00167 -0.00198 -0.00179 -0.00179 0.00002 0.00000 0.00007 0.00005 0.00001 0.00002 -0.00007 -0.00006 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00009 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00010 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00004 0.00005 -0.00010 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00008 0.00000 0.00000 -0.00005 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00008 -0.00022 0.00023 0.00022 0.00017 0.00015 0.00013 -0.00008 -0.00011 -0.00019 -0.00018 0.00006 0.00007 -0.00013 0.00001 -0.00011 0.00003 0.00006 -0.00004 0.00003 -0.00007 0.00009 -0.00003 -0.00007 -0.00018 -0.00005 -0.00008 0.00005 0.00002 0.00038 0.00037 0.00050 0.00049 -0.00002 0.00004 -0.00014 -0.00007 -0.00002 -0.00002 0.00010 0.00010 0.00004 0.00006 0.00016 0.00017 0.00002 0.00000 0.00004 0.00003 -0.00029 -0.00030 -0.00028 -0.00032 -0.00032 -0.00031 -0.00024 -0.00025 -0.00023 0.00009 0.00008 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00016 0.00012 0.00000 0.00003 0.00004 0.00001 0.00011 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00007 -0.00008 -0.00007 0.00002 0.00005 0.00004 0.00007 -0.00011 0.00001 -0.00005 0.00004 0.00004 -0.00006 0.00002 0.00007 -0.00006 -0.00002 0.00007 0.00002 -0.00009 -0.00002 -0.00005 0.00007 0.00000 -0.00006 0.00006 0.00002 0.00002 -0.00013 -0.00003 0.00014 -0.00002 -0.00002 0.00007 -0.00006 -0.00001 -0.00012 0.00013 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00022 -0.00020 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00030 -0.00032 0.00058 0.00056 0.00047 0.00014 0.00006 -0.00013 -0.00021 -0.00012 0.00000 0.00016 0.00028 -0.00009 -0.00006 -0.00001 0.00002 0.00010 0.00006 0.00002 -0.00002 -0.00001 -0.00016 -0.00004 -0.00019 -0.00002 -0.00002 0.00002 0.00002 0.00160 0.00149 0.00180 0.00169 0.00001 0.00003 -0.00018 -0.00016 -0.00007 0.00000 0.00013 0.00020 0.00003 0.00003 0.00018 0.00018 0.00000 0.00000 0.00000 0.00000 -0.00216 -0.00197 -0.00196 -0.00218 -0.00199 -0.00198 -0.00222 -0.00203 -0.00203 0.00011 0.00008 0.00009 0.00006 -0.00001 0.00002 -0.00009 -0.00005 0.00002 -0.00004 0.00005 -0.00001 -0.00006 -0.00001 -0.00010 -0.00004 2.66854 2.78780 2.40424 2.67659 2.62970 1.93525 2.70501 2.67453 2.66030 2.67284 2.06213 2.85351 2.68105 2.68507 2.67684 2.06691 2.66560 2.06922 2.06954 2.88418 2.09538 2.09550 2.66382 2.06893 2.66855 2.07329 2.67433 2.07013 2.67243 2.07037 2.08811 2.08553 2.08530 2.07056 2.06312 2.23902 1.97608 2.06753 2.01912 2.18461 2.07946 1.98875 2.18393 2.11051 2.08966 2.07058 2.12294 2.04146 2.16310 2.07832 2.08303 2.10875 2.09141 2.15239 2.11804 2.01267 2.10760 2.08006 2.09552 2.09612 2.08518 2.10188 1.86893 1.90361 1.90446 1.94441 1.94399 1.89767 2.10442 2.05760 2.12115 2.09977 2.11375 2.06897 2.09597 2.09219 2.09503 2.09811 2.09050 2.09453 1.91876 1.93364 1.93358 1.89038 1.89119 1.89516 2.08962 2.09807 2.09545 3.13194 -0.01044 3.14014 -1.03682 1.03393 -3.13777 0.00452 -0.03289 3.10939 0.05361 -3.10191 -3.04960 0.07806 0.00017 -3.14067 3.14112 0.00028 3.13834 -0.00722 -0.00254 3.13509 -3.13923 0.00208 0.00152 -3.14036 0.00303 -3.14119 -3.13447 0.00449 0.30321 -2.82476 -2.81156 0.34366 -3.13535 -0.00148 -0.01923 3.11465 3.13001 0.02886 0.01577 -3.08537 -0.00105 -3.14152 3.14082 0.00035 -0.00122 3.13924 -3.14016 0.00030 3.13756 -1.05679 1.04774 1.05745 -3.13689 -1.03236 -1.06472 1.02411 3.12864 0.00800 -3.13594 -3.12559 0.01366 -0.00114 -3.13180 3.10103 -0.02963 0.00686 3.13841 -3.13238 -0.00083 -0.01027 3.14135 3.12036 -0.01120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.007140 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.157353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 5 12 9 4 9 19 5 6 8 10 20 9 13 14 11 21 11 22 23 17 24 25 15 26 16 27 18 28 18 29 30 31 32 33 1.4122 1.4752 1.2723 1.4164 1.3916 1.0241 1.4314 1.4153 1.4078 1.4144 1.0912 1.51 1.4187 1.4209 1.4165 1.0938 1.4106 1.095 1.0951 1.5262 1.1088 1.1089 1.4096 1.0948 1.4121 1.0971 1.4152 1.0955 1.4142 1.0956 1.105 1.1036 1.1035 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 9 3 3 5 1 1 4 4 4 10 9 9 13 5 5 11 2 2 3 6 6 11 8 8 10 1 1 1 17 17 24 7 7 15 7 7 16 13 13 18 14 14 18 12 12 12 30 30 31 15 15 16 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 9 19 19 5 6 6 4 8 8 10 20 20 13 14 14 11 21 21 3 7 7 11 22 22 10 23 23 17 24 25 24 25 25 15 26 26 16 27 27 18 28 28 18 29 29 30 31 32 31 32 32 16 33 33 118.2067 128.2863 113.2173 118.4652 115.6909 125.1674 119.1417 113.9446 125.126 120.9294 119.728 118.6383 121.6334 116.9649 123.94 119.0779 119.3445 120.8255 119.83 123.3185 121.3539 115.3226 120.7572 119.1818 120.0608 120.099 119.4754 120.4255 107.0804 109.068 109.1252 111.4084 111.3742 108.73 120.5751 117.8875 121.5359 120.3088 121.116 118.5359 120.0895 119.8757 120.0347 120.2123 119.779 120.0058 109.9384 110.7771 110.7976 108.3074 108.3599 108.5849 119.7266 120.2107 120.0602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 9 9 19 19 4 4 19 19 3 3 6 6 3 3 5 5 1 1 4 4 4 4 20 20 13 13 14 14 9 9 14 14 9 9 13 13 5 5 21 21 6 6 22 22 1 1 1 24 24 24 25 25 25 7 7 26 26 7 7 27 27 13 13 28 28 14 14 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 12 12 12 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 8 17 24 25 5 6 5 6 2 7 2 7 1 8 1 8 10 20 10 20 11 21 11 21 11 22 11 22 2 3 2 3 15 26 15 26 16 27 16 27 10 23 10 23 8 23 8 23 30 31 32 30 31 32 30 31 32 18 28 18 28 18 29 18 29 16 33 16 33 15 33 15 179.464 -0.5799 179.8833 -59.4374 59.2129 -179.7889 0.2554 -1.8773 178.167 3.0783 -177.7264 -174.7384 4.4569 0.0147 -179.9435 179.9733 0.0151 179.808 -0.417 -0.1463 179.6287 -179.864 0.1281 0.0892 -179.9186 0.1752 -179.9755 -179.5929 0.2564 17.2805 -161.9321 -161.194 19.5934 -179.6432 -0.0863 -1.0913 178.4655 179.3405 1.6539 0.8963 -176.7903 -0.0621 -179.9978 179.9456 0.01 -0.07 179.865 -179.918 0.017 179.8928 -60.4364 60.1436 60.7125 -179.6168 -59.0367 -60.8768 58.794 179.3741 0.4524 -179.6804 -179.0881 0.7792 -0.0649 -179.44 177.6808 -1.6943 0.3923 179.8199 -179.4747 -0.0471 -0.5847 179.9868 178.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088144 0.000000 2.808299 2.346289 0.000000 2.399306 2.997928 1.416437 0.000000 1.363103 4.367551 2.425681 1.384902 0.000000 3.667660 2.813502 2.409568 1.385339 2.415849 0.000000 4.917086 2.326258 2.420793 3.789307 4.824627 4.393891 0.000000 2.377261 5.314489 3.697665 2.398969 1.395038 2.789606 6.118358 0.000000 4.202866 1.241679 1.401924 2.538664 3.763292 2.955679 1.454163 4.934687 0.000000 4.152676 4.133151 3.686988 2.399152 2.789698 1.394824 5.784604 2.415849 4.350115 0.000000 3.653118 5.219844 4.186589 2.770216 2.416145 2.415869 6.521188 1.394900 5.170218 1.394725 0.000000 1.425808 6.089884 3.851554 3.463173 2.378212 4.634129 5.794251 2.962676 5.192542 4.959437 4.271769 0.000000 6.220457 2.813534 3.661028 4.951953 6.070965 5.341492 1.395009 7.318828 2.467570 6.725926 7.599675 7.162864 0.000000 4.672341 3.541189 2.823900 4.208187 4.935809 5.112959 1.394901 6.306780 2.467679 6.446182 6.954876 5.301335 2.416058 0.000000 7.131786 4.189002 4.802000 6.167106 7.177725 6.677625 2.416133 8.487346 3.746628 8.068662 8.878387 7.973023 1.394846 2.789835 0.000000 5.830922 4.708649 4.198868 5.587525 6.247068 6.496279 2.415978 7.631908 3.746661 7.837018 8.333166 6.353570 2.789618 1.394902 2.415877 0.000000 2.393925 6.610728 4.350035 4.425431 3.599498 5.721487 5.768857 4.422043 5.542693 6.271536 5.722128 1.513887 7.106003 4.943738 7.672724 5.728634 0.000000 6.965254 4.967338 5.017195 6.432857 7.252837 7.171092 2.789749 8.624066 4.243912 8.555251 9.201511 7.622295 2.415808 2.416028 1.394717 1.394826 7.073306 0.000000 2.366815 3.224457 1.016494 2.041768 2.521188 3.281705 2.554319 3.909943 2.086167 4.438441 4.686076 3.348266 3.866455 2.470658 4.790975 3.756086 3.574455 4.746830 0.000000 4.588093 2.132490 2.714927 2.195227 3.423117 1.079174 4.147044 3.866079 2.710745 2.095998 3.359157 5.568079 4.880792 5.093530 6.260204 6.427442 6.535873 6.923425 3.711136 0.000000 2.627501 6.358414 4.585682 3.391240 2.163989 3.876199 6.988518 1.086708 5.893319 3.394672 2.145307 2.854649 8.225683 7.033656 9.333539 8.302189 4.334926 9.367303 4.622285 4.952132 0.000000 5.238917 4.531046 4.562257 3.385933 3.875958 2.155170 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5.844286 7.158272 8.225943 7.670715 3.446881 9.550701 4.670823 9.079323 9.928302 9.273322 2.173813 3.922012 1.095462 3.440584 9.120560 2.180529 5.937390 7.102595 10.396394 9.614013 11.006558 9.821848 9.951096 2.528012 5.018150 0.000000 5.851605 5.837813 4.998565 6.331165 6.728873 7.471914 3.447954 8.113237 4.758332 8.738380 9.022738 6.670719 3.918665 2.175136 3.440603 1.095586 5.976183 2.179415 4.380241 7.483037 8.608793 9.628922 10.082991 7.465877 7.262580 5.012946 2.480573 4.347310 0.000000 3.384570 8.136692 5.794946 5.767850 4.610761 7.037068 7.216160 5.051051 7.032903 7.324669 6.465684 2.168083 8.541176 6.416302 9.096355 7.141308 1.104976 8.472246 4.949503 7.927798 4.545826 8.398906 7.028855 2.534048 2.534627 9.243876 5.436009 10.157390 6.843127 0.000000 2.672941 6.912471 4.629732 4.884792 4.017578 6.238483 5.789020 4.838649 5.747954 6.788717 6.201768 2.177713 7.135767 4.877664 7.649859 5.604833 1.103628 6.984574 3.725336 6.998825 4.673555 7.875382 6.957275 3.107191 2.533379 7.905162 3.834215 8.734238 5.306145 1.790275 0.000000 2.670769 6.881577 4.617396 4.878554 4.017072 6.233899 5.785811 4.844450 5.731466 6.789714 6.207189 2.177860 7.029447 5.036804 7.554722 5.750160 1.103479 6.993088 3.696331 6.990032 4.683683 7.876480 6.965461 2.535626 3.106981 7.735709 4.197386 8.583684 5.575634 1.790747 1.792185 0.000000 7.744789 6.159193 6.217635 7.633506 8.370861 8.512505 3.936512 9.774893 5.444394 9.897799 10.464931 8.767361 3.440945 3.442565 2.182606 2.180085 8.227752 1.095690 5.907948 8.220145 10.434514 10.633590 11.558498 9.446715 9.433937 4.360009 4.333352 2.514825 2.510935 9.147357 7.679404 7.690996 0.000000 0.6479666 0.2402474 0.1769080 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8460 LenP2D= 27376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.422490567033 -784.388608654942 0.033881912091 -784.615397965031 -0.226789310090 -784.693369515569 -0.077971550537 -784.757149326755 -0.063779811186 -784.759909665119 -0.002760338364 -784.760501426778 -0.000591761659 -784.760599936173 -0.000098509395 -784.760605638035 -0.000005701861 -784.760561518287 0.000044119747 -784.760561464301 0.000000053986 -784.760561810922 -0.000000346621 -784.760561864491 -0.000000053569 -784.760561889348 -0.000000024856 -784.760561890788 -0.000000001440 -784.760561890801 -0.000000000013 -784.760561890819 -0.000000000018 -784.760561891 17 7.820712953617e+02 -4.279021827602e+03 1.487034407578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21040529e-01 -1.65524241e+00 1.70790217e-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 8 8 7 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 -0.037321963 -0.009777053 -0.020863450 0.008823297 0.042486558 0.006323769 0.000969520 -0.006391521 -0.002011866 -0.048129684 0.010494725 0.003277729 0.032382896 0.006629551 -0.000228604 0.021536104 0.029681487 0.005135359 0.000983715 -0.014168096 -0.004630965 0.010829561 0.002179094 0.000316989 0.017769896 -0.017198124 -0.002301858 0.004703077 0.005356833 0.001174384 0.014343604 0.002685842 0.000257952 0.008541060 -0.021302506 0.013487706 -0.008518454 0.012404945 -0.003637290 -0.004657512 -0.015701311 0.002864249 -0.006328924 0.006402745 -0.002076190 -0.000962843 -0.010595615 0.002777228 -0.004984422 -0.001633821 -0.005301527 -0.012131554 -0.007017957 -0.000809339 -0.003430996 -0.005069671 -0.003325519 -0.013760581 -0.003397626 -0.000314982 0.001804163 -0.006081328 -0.001687291 0.000759507 0.005773732 0.001347789 0.006648460 0.000871224 -0.000202408 0.008851852 -0.003062743 -0.000478694 0.003015783 0.005442286 0.005703683 0.005560122 0.004742484 0.000715245 0.006992441 -0.001203165 0.002209587 -0.004857821 0.003583680 -0.001787107 -0.000653622 -0.006256002 0.001540054 0.002443639 -0.005063327 0.004008178 -0.005576113 0.001718579 0.004217983 0.000271981 -0.003471725 -0.005392711 -0.005916189 -0.003062176 -0.000308085 0.048129684 0.011287472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.788080553679 -784.788181694542 -0.000101140863 -784.788181911301 -0.000000216759 -784.788279164669 -0.000097253368 -784.788278740880 0.000000423790 -784.788279436558 -0.000000695678 -784.788279459101 -0.000000022543 -784.788279509147 -0.000000050046 -784.788279510238 -0.000000001091 -784.788279510351 -0.000000000113 -784.788279510327 0.000000000024 -784.788279510 11 7.808359144540e+02 -4.232658278534e+03 1.464664044685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803583 -18.732100 -14.036285 -10.003130 -9.968991 -9.967915 -9.951011 -9.924572 -9.920476 -9.916685 -9.916366 -9.913242 -9.909809 -9.909297 -9.905892 -9.904522 -9.898966 -9.897215 -0.977975 -0.945074 -0.858607 -0.785623 -0.770132 -0.716281 -0.700370 -0.683220 -0.672806 -0.662124 -0.598545 -0.589319 -0.558562 -0.547393 -0.538868 -0.513695 -0.501146 -0.482357 -0.462383 -0.441566 -0.435931 -0.413185 -0.410370 -0.406286 -0.395201 -0.386906 -0.381449 -0.378966 -0.365901 -0.358805 -0.356642 -0.352150 -0.333729 -0.332690 -0.320487 -0.318206 -0.311861 -0.306485 -0.293333 -0.279301 -0.267369 -0.236020 -0.231695 -0.211501 -0.201475 -0.183785 -0.077141 -0.045867 -0.030146 -0.024198 0.018156 0.033450 0.070686 0.082714 0.084422 0.098418 0.107628 0.111933 0.116282 0.124705 0.134087 0.136134 0.143838 0.151082 0.154496 0.156492 0.166554 0.170320 0.174347 0.179495 0.180897 0.188459 0.198934 0.206541 0.212425 0.232494 0.238713 0.249416 0.252969 0.257157 0.259579 0.263121 0.272480 0.280462 0.284947 0.287927 0.297061 0.298276 0.303050 0.304614 0.330142 0.336797 0.338048 0.342841 0.349776 0.361860 0.363853 0.364273 0.369918 0.375040 0.384068 0.388999 0.392417 0.397140 0.402020 0.405501 0.409337 0.418875 0.419995 0.424433 0.436965 0.439304 0.455595 0.460674 0.466694 0.482457 0.489465 0.503044 0.525847 0.532608 0.538898 0.575951 0.581325 0.610070 0.616139 0.617138 0.621348 0.631726 0.640268 0.654801 0.667559 0.702181 0.714872 0.722438 0.769087 0.792517 0.818820 0.832911 0.839391 0.856241 0.877950 0.885664 0.904310 0.918750 0.931087 0.936601 0.960999 0.969539 0.981528 0.996860 1.018648 1.031862 1.047283 1.057582 1.066698 1.070583 1.094862 1.106508 1.126646 1.149446 1.157587 1.182155 1.216569 1.236766 1.266669 1.285185 1.292850 1.341375 1.360009 1.442734 1.478302 1.512639 1.723624 1.789158 22.259997 22.328042 22.488776 22.498022 22.547554 22.551597 22.587713 22.590471 22.614347 22.659904 22.667875 22.672708 22.684721 22.768951 22.778985 31.518026 41.553614 41.569491 29.116455 29.117412 22.044040 15.956974 15.959691 15.955333 15.955523 15.953847 15.954807 15.955766 15.956198 15.955761 15.954472 15.954666 15.956345 15.955983 15.955783 15.954506 2.497448 2.442858 2.147400 1.512789 1.581454 1.546523 1.628062 1.617844 1.684621 1.728165 1.567896 1.613190 1.499117 1.515611 1.559116 1.583623 1.357963 1.259466 1.471097 1.041761 1.444604 1.333837 1.529171 1.325741 1.317826 1.235997 1.253283 1.287736 1.491970 1.229252 1.254928 2.071074 1.096780 1.414600 1.261498 1.386665 1.482947 1.432585 2.001610 1.510186 1.544328 1.179262 1.358557 1.423593 2.383923 1.696438 1.667642 1.379371 1.497047 1.598000 1.926082 1.993304 1.369956 1.188262 1.192125 1.675077 1.353836 1.585661 1.856401 1.143224 1.229005 1.258016 1.201953 1.189664 1.255697 1.582151 1.473932 1.411282 1.149826 1.862856 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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 H 1S 2S 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 H 1S|2S|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|33 H 1S|2S 1.13229 0.85943 0.93676 0.91326 1.15760 0.96294 1.31784 0.38911 0.17403 0.48534 1.13251 0.85920 0.97093 0.86700 1.32402 1.02870 1.02606 0.45430 0.22121 0.38962 1.15911 0.83112 0.82110 0.75438 0.96568 1.01369 1.15064 0.12146 0.17975 0.47299 1.17432 0.81404 0.76058 0.32783 0.81198 0.94538 0.83502 -0.08807 -0.09228 0.21077 1.17439 0.81389 0.76830 0.32488 0.93738 0.76671 0.84260 0.00840 -0.04168 0.21397 1.17436 0.81407 0.75314 0.54647 0.94211 0.92096 0.75993 0.05324 0.12627 0.23530 1.17437 0.81389 0.75349 0.47865 0.90117 0.89865 0.80102 -0.06315 -0.17040 0.16236 1.17431 0.81414 0.74690 0.52138 0.90246 0.93533 0.80385 0.06447 0.07960 0.28569 1.17451 0.81400 0.78777 0.25429 0.88792 0.85900 0.74718 0.10849 0.05766 0.17734 1.17439 0.81414 0.75204 0.53806 0.91000 0.93535 0.76645 -0.02302 0.11494 0.25266 1.17440 0.81415 0.75202 0.53883 0.93832 0.90307 0.76570 0.13111 -0.01588 0.24898 1.17443 0.81420 0.74801 0.60682 0.85418 0.75463 0.96866 0.10721 0.02708 0.17744 1.17440 0.81402 0.75540 0.56234 0.90718 0.93743 0.76045 0.02582 0.18857 0.21630 1.17438 0.81403 0.75086 0.56204 0.92747 0.89648 0.78732 0.13440 0.07566 0.22552 1.17442 0.81414 0.75576 0.52823 0.92980 0.90140 0.77402 0.09738 0.02464 0.22577 1.17441 0.81413 0.75510 0.52303 0.90641 0.91825 0.78010 -0.02061 0.16653 0.22514 1.17422 0.81433 0.72490 0.69241 0.90356 0.88018 0.93617 0.18395 0.14732 0.23060 1.17444 0.81416 0.75837 0.52496 0.93065 0.89976 0.76600 0.12726 0.02887 0.20412 0.48696 0.16011 0.50519 0.18320 0.51650 0.24074 0.51552 0.25723 0.51586 0.25943 0.51428 0.27136 0.51440 0.27269 0.50962 0.21483 0.51729 0.26649 0.51550 0.25259 0.51584 0.25609 0.50711 0.27805 0.50859 0.26322 0.50833 0.25941 0.51551 0.25266 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 O O N 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 -0.328603 -0.273561 -0.469905 0.300429 0.191153 -0.325854 0.249952 -0.328133 0.131850 -0.235009 -0.250680 -0.232665 -0.341904 -0.348156 -0.225558 -0.242511 -0.687653 -0.228589 0.352937 0.311605 0.242762 0.227247 0.224707 0.214359 0.212910 0.275549 0.216216 0.231910 0.228072 0.214843 0.228192 0.232258 0.231829 0.00000 4.37017456e-01 -2.07601901e+00 5.82758403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1108 -5.2767 0.1481 5.3944 -83.6648 -98.3335 -110.7490 -1.9554 1.9339 -2.8223 13.9176 -0.7511 -13.1666 -1.9554 1.9339 -2.8223 -20.4833 -30.4524 -15.9905 30.6651 -16.2078 -12.7472 -0.7883 -0.2012 -1.3315 9.8707 -4947.2622 -2042.9117 -177.0130 30.6484 0.5387 35.5312 38.2954 -93.8145 53.3895 -1146.1718 -1072.3818 -396.4336 -28.1628 -26.7296 -10.3344 0 -784.7882795 7.946E-9 1.5E-5 10.3474307,-0.5583964,-9.7890343,-1.453756,1.4378423,-2.0983368 C01[X(C15H15N1O2)] 0.4370175 -2.076019 0.0582758 @ 0.000023641 0.000049120 0.000002685 -0.000005434 0.000009694 0.000013060 -0.000002446 -0.000015448 0.000007424 -0.000019707 0.000055571 0.000001842 -0.000012689 -0.000092955 -0.000004446 0.000012217 0.000006311 -0.000000011 -0.000011015 -0.000017306 0.000000660 0.000007565 0.000028987 -0.000012530 0.000020986 0.000011416 -0.000024525 0.000015292 -0.000012829 0.000000308 -0.000001458 0.000007653 0.000001260 -0.000012193 -0.000013602 -0.000016312 0.000003922 0.000004787 0.000002140 -0.000013507 -0.000011624 0.000009367 -0.000004631 -0.000006347 0.000001343 0.000001252 0.000003848 -0.000001654 -0.000006163 -0.000002354 0.000017617 -0.000005087 -0.000000066 0.000000491 -0.000000280 0.000001304 -0.000001222 -0.000011380 -0.000004331 0.000000636 -0.000003905 -0.000010230 0.000006828 -0.000005679 0.000004181 -0.000001117 0.000001552 -0.000003188 -0.000003852 0.000014256 -0.000008643 0.000002898 0.000000893 0.000014569 0.000006960 -0.000001582 0.000003290 0.000001149 0.000006195 0.000001813 0.000001712 0.000000195 0.000003584 -0.000000229 0.000003327 -0.000003093 0.000002951 0.000004929 -0.000001346 -0.000013210 0.000005274 -0.000012099 -0.000001078 -0.000004227 0.000010977 -0.000003401 -0.000000112 -0.000001642 0.000002259 226.16599999999988 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000226796 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2709.inp" -scrdir="/scratch/" chk=000226796-Freq.chk nprocshared=4 mem=3GB #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 000226796 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000029 0.123712 0.030182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.737434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.3699974129 210 492 210 64 64 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 33 33 33 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 0 226.16599999999988 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926362 0.000000 2.618579 2.345221 0.000000 2.384101 2.968948 1.416374 0.000000 1.412212 4.373059 2.410956 1.431368 0.000000 3.693396 2.926067 2.513654 1.415323 2.454590 0.000000 4.655839 2.428571 2.452345 3.824726 4.824565 4.582418 0.000000 2.502779 5.388325 3.719819 2.470219 1.407763 2.844297 6.167283 0.000000 3.987102 1.272266 1.391558 2.526843 3.752240 3.094431 1.509998 4.980144 0.000000 4.221462 4.295782 3.780578 2.447229 2.813812 1.414380 5.978638 2.449563 4.502298 0.000000 3.768998 5.352033 4.250276 2.837643 2.437779 2.455775 6.652411 1.416511 5.279057 1.410589 0.000000 1.475175 6.400044 4.091481 3.747080 2.477863 4.929170 6.012282 2.923259 5.450608 5.156608 4.338571 0.000000 6.022485 2.842834 3.709413 4.994860 6.111118 5.518120 1.418749 7.410457 2.497154 6.930366 7.760655 7.382521 0.000000 4.413916 3.713172 2.929032 4.317528 4.970194 5.360193 1.420872 6.369640 2.587422 6.676651 7.107865 5.575554 2.447680 0.000000 6.961433 4.245632 4.891088 6.248995 7.250995 6.881262 2.456514 8.601432 3.808667 8.293672 9.059327 8.219368 1.409625 2.826558 0.000000 5.630402 4.871851 4.330778 5.723945 6.321624 6.756889 2.457271 7.725228 3.869101 8.084714 8.508989 6.646685 2.823174 1.412139 2.446926 0.000000 2.414153 7.049431 4.712574 4.784537 3.744532 6.106882 6.121833 4.419421 5.932448 6.534224 5.826318 1.526241 7.456260 5.368287 8.055582 6.176319 0.000000 6.798112 5.089530 5.144131 6.558436 7.344318 7.417964 2.840823 8.742630 4.348889 8.805461 9.393696 7.901266 2.447466 2.450280 1.415189 1.414182 7.495553 0.000000 2.088278 3.239704 1.024087 2.049021 2.465660 3.368340 2.569343 3.872210 2.084141 4.494987 4.697358 3.477818 3.937123 2.536424 4.910082 3.880206 3.848579 4.890540 0.000000 4.545570 2.218557 2.761381 2.162024 3.438015 1.091227 4.310606 3.935372 2.812947 2.193223 3.452349 5.875866 5.016189 5.317169 6.416964 6.656081 6.945049 7.128888 3.755698 0.000000 2.789142 6.422487 4.591358 3.465167 2.180845 3.938019 6.997955 1.093750 5.917338 3.438549 2.178103 2.615814 8.289343 7.037713 9.414937 8.336679 4.132994 9.439261 4.556640 5.029114 0.000000 5.315921 4.738930 4.675858 3.434753 3.908791 2.170186 6.697608 3.442215 5.190944 1.094980 2.176269 6.231618 7.512929 7.521689 8.907577 8.916665 7.624769 9.537994 5.474795 2.520749 4.343062 0.000000 4.669074 6.372193 5.345040 3.932793 3.428142 3.448576 7.745681 2.175427 6.361368 2.180309 1.095150 4.997468 8.840260 8.193481 10.147995 9.592110 6.520548 10.488276 5.767768 4.361457 2.499446 2.513691 0.000000 2.115271 6.810942 4.591668 4.076939 2.755952 5.116805 6.610092 2.867669 5.951216 5.166642 4.222078 1.108824 7.921062 6.303778 8.804535 7.386469 2.189601 8.570930 4.077644 6.104669 2.379121 6.197682 4.753428 0.000000 2.116043 6.839547 4.601391 4.082352 2.755279 5.120722 6.609722 2.857967 5.964240 5.164490 4.214118 1.108881 8.012857 6.173412 8.883442 7.270034 2.189215 8.560642 4.101234 6.112787 2.360706 6.195557 4.742126 1.802428 0.000000 6.483575 2.477323 3.987467 5.090776 6.346898 5.339919 2.159752 7.545840 2.642735 6.722346 7.703453 7.903052 1.094821 3.428190 2.190904 3.917572 8.147062 3.449723 4.446026 4.662262 8.499742 7.166205 8.749328 8.359045 8.513836 0.000000 3.573957 4.076860 2.667030 3.908603 4.297512 5.109196 2.198579 5.679418 2.848379 6.312572 6.555091 4.636103 3.451593 1.097131 3.922792 2.162883 4.395357 3.433311 2.010844 5.276563 6.246724 7.241327 7.613434 5.454288 5.175258 4.344032 0.000000 7.999274 4.893176 5.844285 7.158272 8.225943 7.670715 3.446880 9.550701 4.670822 9.079324 9.928302 9.273322 2.173813 3.922013 1.095461 3.440583 9.120560 2.180528 5.937391 7.102595 10.396394 9.614013 11.006557 9.821848 9.951096 2.528012 5.018150 0.000000 5.851606 5.837813 4.998564 6.331165 6.728872 7.471914 3.447954 8.113237 4.758332 8.738379 9.022738 6.670719 3.918665 2.175135 3.440603 1.095586 5.976183 2.179415 4.380241 7.483037 8.608792 9.628922 10.082990 7.465877 7.262580 5.012946 2.480572 4.347310 0.000000 3.384569 8.136692 5.794945 5.767850 4.610760 7.037067 7.216160 5.051050 7.032902 7.324668 6.465684 2.168082 8.541176 6.416301 9.096355 7.141307 1.104976 8.472246 4.949502 7.927798 4.545825 8.398905 7.028854 2.534047 2.534626 9.243875 5.436009 10.157390 6.843127 0.000000 2.672942 6.912472 4.629732 4.884792 4.017578 6.238484 5.789021 4.838649 5.747955 6.788717 6.201768 2.177713 7.135767 4.877664 7.649860 5.604834 1.103628 6.984575 3.725336 6.998825 4.673555 7.875383 6.957276 3.107191 2.533379 7.905163 3.834216 8.734238 5.306145 1.790274 0.000000 2.670769 6.881577 4.617396 4.878554 4.017072 6.233898 5.785811 4.844450 5.731467 6.789714 6.207189 2.177860 7.029447 5.036804 7.554723 5.750161 1.103479 6.993089 3.696331 6.990032 4.683683 7.876480 6.965460 2.535626 3.106980 7.735709 4.197386 8.583685 5.575635 1.790746 1.792186 0.000000 7.744789 6.159193 6.217634 7.633506 8.370860 8.512505 3.936512 9.774892 5.444393 9.897799 10.464930 8.767360 3.440945 3.442564 2.182606 2.180085 8.227752 1.095689 5.907948 8.220145 10.434513 10.633590 11.558498 9.446715 9.433936 4.360009 4.333352 2.514825 2.510935 9.147356 7.679404 7.690996 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,12,18,15,16,10,11,13,14,6,8,7,4,5,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s5;s2s3s7;s6;s8s10;s1;s7;s7;s13;s14;s12;s15s16;s3;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6479666 0.2402474 0.1769080 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= 9591 NPrTT= 49251 LenC2= 8460 LenP2D= 27376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.464326918850 -784.379228165875 0.085098752975 -784.655312367047 -0.276084201172 -784.710600137717 -0.055287770670 -784.782081666820 -0.071481529103 -784.787303673931 -0.005222007110 -784.788134498191 -0.000830824260 -784.788244761691 -0.000110263500 -784.788255105928 -0.000010344238 -784.788280205306 -0.000025099377 -784.788280234913 -0.000000029607 -784.788280487220 -0.000000252307 -784.788280562094 -0.000000074873 -784.788280572842 -0.000000010748 -784.788280573253 -0.000000000412 -784.788280573303 -0.000000000050 -784.788280573299 0.000000000004 -784.788280573 17 7.808359000359e+02 -4.232658213131e+03 1.464664035109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 6.31D+02 1.53D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.66D+02 3.17D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.85D-01 7.68D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.91D-04 1.55D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.98D-08 1.54D-05. 12 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.52D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.11D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.064 -15.486 200.987 -6.135 -7.418 81.523 479.456 -13.173 410.438 -16.415 -22.757 128.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1984.100S Mon Jan 8 18:19:33 2018 -18.80357 -18.73210 -14.03629 -10.00313 -9.96899 -9.96792 -9.95101 -9.92457 -9.92047 -9.91668 -9.91636 -9.91324 -9.90981 -9.90930 -9.90589 -9.90453 -9.89897 -9.89722 -0.97797 -0.94508 -0.85861 -0.78562 -0.77014 -0.71628 -0.70037 -0.68322 -0.67280 -0.66212 -0.59854 -0.58932 -0.55856 -0.54739 -0.53887 -0.51370 -0.50115 -0.48236 -0.46238 -0.44156 -0.43593 -0.41318 -0.41037 -0.40629 -0.39520 -0.38691 -0.38145 -0.37897 -0.36590 -0.35880 -0.35664 -0.35215 -0.33373 -0.33269 -0.32049 -0.31821 -0.31186 -0.30649 -0.29333 -0.27930 -0.26737 -0.23602 -0.23169 -0.21150 -0.20148 -0.18378 -0.07714 -0.04586 -0.03015 -0.02420 0.01815 0.03345 0.07069 0.08271 0.08442 0.09842 0.10763 0.11193 0.11628 0.12471 0.13409 0.13613 0.14385 0.15108 0.15450 0.15649 0.16656 0.17032 0.17435 0.17950 0.18090 0.18846 0.19893 0.20654 0.21243 0.23250 0.23873 0.24943 0.25298 0.25716 0.25958 0.26314 0.27249 0.28048 0.28496 0.28796 0.29708 0.29828 0.30304 0.30462 0.33013 0.33681 0.33805 0.34284 0.34978 0.36186 0.36385 0.36427 0.36992 0.37504 0.38406 0.38901 0.39239 0.39711 0.40201 0.40550 0.40934 0.41880 0.42000 0.42443 0.43696 0.43929 0.45560 0.46068 0.46670 0.48245 0.48947 0.50305 0.52587 0.53261 0.53889 0.57595 0.58134 0.61007 0.61615 0.61715 0.62135 0.63172 0.64028 0.65482 0.66757 0.70219 0.71488 0.72243 0.76909 0.79251 0.81882 0.83291 0.83940 0.85624 0.87796 0.88565 0.90432 0.91875 0.93109 0.93660 0.96100 0.96955 0.98154 0.99686 1.01865 1.03185 1.04729 1.05758 1.06670 1.07059 1.09487 1.10650 1.12666 1.14945 1.15761 1.18216 1.21658 1.23677 1.26667 1.28520 1.29286 1.34138 1.36001 1.44274 1.47830 1.51263 1.72362 1.78917 22.26000 22.32804 22.48878 22.49802 22.54755 22.55159 22.58771 22.59047 22.61436 22.65990 22.66787 22.67271 22.68472 22.76895 22.77898 31.51802 41.55363 41.56949 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 O O N 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 -0.328630 -0.273582 -0.469906 0.300483 0.191139 -0.325865 0.249833 -0.328165 0.131835 -0.234984 -0.250664 -0.232535 -0.341838 -0.348015 -0.225565 -0.242519 -0.687585 -0.228599 0.352917 0.311578 0.242763 0.227244 0.224709 0.214329 0.212869 0.275527 0.216181 0.231913 0.228070 0.214815 0.228174 0.232239 0.231835 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 O O N C C C C C C C C C C C C C C C -0.328630 -0.273582 -0.116989 0.300483 0.191139 -0.014287 0.249833 -0.085402 0.131835 -0.007741 -0.025955 0.194662 -0.066311 -0.131833 0.006348 -0.014449 -0.012356 0.003236 0.00000 5.24433528e-01 2.05553180e+00 6.25794668e-02 2.77064467e+02 -1.54860439e+01 2.00986861e+02 -6.13531138e+00 -7.41827206e+00 8.15226987e+01 0.0006 0.0007 0.0008 3.8333 6.6556 8.8520 23.1215 42.4536 56.7341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8928 42.4094 56.7272 65.9546 88.3603 114.9450 131.2644 159.9227 200.7919 221.1197 245.6336 252.0397 302.1948 312.4245 335.8357 400.8547 419.9910 457.5638 468.7327 485.0270 558.8415 570.1926 592.3190 614.5109 672.8191 684.1321 697.7796 720.3936 743.5757 754.8295 758.7666 790.7847 825.0089 826.9702 853.8184 858.6953 870.3178 910.5481 934.7287 939.3298 983.8461 987.3831 988.9232 1005.9255 1024.2984 1039.2862 1041.2665 1079.4081 1087.9463 1113.6753 1118.2267 1139.3650 1172.9582 1173.0116 1190.5247 1193.3461 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