Gaussian 09 GINC-KIMIK2035 CBGUSER 000220709 EM64L-G09RevD.01 5-Dec-2017 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 280.1521999999998 0 1 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10883.inp" -scrdir="/scratch/" chk=000220709.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 000220709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 14 37 8 8 9 9 7 16 33 15 17 20 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 17 18 19 21 34 20 35 21 36 1.4341 0.9762 1.2155 1.2354 1.2203 1.2198 1.386 1.381 1.0512 1.3021 1.4544 1.469 1.5343 1.5315 1.1077 1.1088 1.5339 1.1076 1.1096 1.5319 1.1064 1.1095 1.5042 1.1131 1.113 1.1038 1.1072 1.1008 1.4356 1.4349 1.4132 1.3693 1.0965 1.3865 1.1061 1.4263 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 7 7 16 6 2 2 3 4 4 5 11 11 11 12 12 22 10 10 10 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 1 1 1 12 12 30 7 7 13 6 6 17 8 8 16 16 16 21 17 17 20 9 9 19 18 18 20 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 16 33 33 15 3 17 17 5 20 20 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 12 30 31 30 31 31 13 32 32 17 18 18 16 19 19 21 34 34 20 35 35 19 21 21 20 36 36 110.7878 118.6292 121.6805 119.6903 118.3949 123.3515 118.7167 117.9317 125.0365 117.4305 117.5329 111.317 110.0059 109.7374 110.0805 109.9311 105.6131 112.0769 110.1678 109.6723 110.3931 108.8588 105.4481 111.2115 110.4725 110.5401 110.1009 108.9363 105.4124 111.7013 110.0877 109.9989 111.2747 108.416 105.1411 110.413 109.2163 102.4265 112.4116 112.3501 109.542 117.5927 126.9366 115.4703 120.0639 121.6706 118.2655 123.4025 116.9111 119.6864 121.2035 118.3387 120.4578 120.318 119.2869 120.3951 120.2644 119.1498 120.5859 119.9407 121.5132 118.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 37 37 37 16 33 7 7 33 33 6 6 2 2 3 3 4 4 5 5 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 6 6 18 18 6 6 17 17 8 8 16 16 16 16 34 34 17 17 35 35 9 9 19 19 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 7 7 16 16 16 16 15 15 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 12 30 31 15 15 17 18 17 18 13 32 16 19 16 19 19 21 19 21 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 7 32 7 32 7 32 8 19 8 19 21 34 21 34 20 35 20 35 20 36 20 36 9 21 9 21 18 36 18 36 -62.8307 61.2614 177.3358 -179.3369 0.78 -179.7613 0.2607 0.1241 -179.8539 179.2544 -0.5153 179.9965 0.0108 0.0205 -179.9652 -179.9993 0.0003 0.0008 -179.9995 -179.4506 57.2125 -58.4241 58.2531 -65.0838 179.2795 -57.5279 179.1352 63.4986 179.0056 -58.4197 57.8645 -58.741 63.8336 -179.8822 57.1954 179.77 -63.9458 -68.3835 55.7661 171.1739 54.8266 178.9761 -65.616 170.1216 -65.7288 49.6791 -173.9778 63.7893 -60.3204 63.2335 -58.9994 176.8909 -51.9016 -174.1345 61.7559 134.3475 -45.8564 10.8669 -169.3369 -104.2886 75.5075 0.1039 -179.9107 -179.9173 0.068 179.9211 -0.0598 -0.0573 179.9618 179.9482 -0.0446 -0.0381 179.9691 0.0155 -179.9807 179.996 -0.0002 179.9948 -0.0049 -0.0125 179.9878 -179.9831 0.0132 0.0166 -179.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 9827 LenP2D= 30800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00303 0.00316 0.00334 0.00354 0.00780 0.01086 0.01187 0.01382 0.01532 0.01602 0.01641 0.01729 0.01821 0.01922 0.01964 0.02036 0.02109 0.02122 0.02230 0.03319 0.03442 0.03503 0.03579 0.04252 0.04667 0.04800 0.04806 0.04838 0.04850 0.05313 0.05753 0.08312 0.08348 0.08448 0.09158 0.09599 0.09651 0.11873 0.12127 0.12204 0.12296 0.12842 0.14009 0.14938 0.15786 0.16002 0.16005 0.16030 0.16437 0.19620 0.21720 0.21929 0.22004 0.22021 0.22105 0.22228 0.22474 0.22870 0.23517 0.24559 0.24953 0.24998 0.25005 0.25044 0.25177 0.26780 0.28684 0.29099 0.29301 0.29341 0.30498 0.32179 0.32286 0.32317 0.32647 0.32692 0.32753 0.32848 0.32865 0.32990 0.33047 0.33234 0.33270 0.33655 0.33822 0.34118 0.36268 0.36851 0.38890 0.39774 0.40559 0.41118 0.42655 0.46622 0.48485 0.49127 0.49719 0.51997 0.63006 0.68176 0.85729 0.94398 0.95332 0.97944 RFO step: Lambda=-4.75491608D-08. 1 2 0.00137668 0.00000062 0.00000033 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.78054 1.87203 2.43057 2.48715 2.44593 2.44194 2.63890 2.60079 1.96859 2.48009 2.76428 2.78558 2.91982 2.92089 2.09705 2.09652 2.93827 2.09725 2.09269 2.91052 2.10012 2.09293 2.84336 2.08790 2.09795 2.10214 2.08525 2.09719 2.73214 2.71140 2.66858 2.62967 2.06225 2.64319 2.06542 2.69094 2.06569 1.90063 2.09070 2.16963 2.02285 2.02977 2.13064 2.08521 2.06733 2.16755 2.05201 2.06363 1.96462 1.91370 1.90630 1.91407 1.90976 1.85196 1.98001 1.91304 1.90889 1.91071 1.89142 1.85553 1.96393 1.90844 1.92151 1.90942 1.89507 1.86269 1.96505 1.93094 1.89450 1.90290 1.89350 1.87440 1.96743 1.93619 1.81743 1.92242 1.92924 1.88722 2.10844 2.13294 2.04181 2.12651 2.10523 2.05144 2.13277 2.03618 2.11423 2.11617 2.04758 2.11943 2.07832 2.09376 2.11111 2.08004 2.08463 2.11852 2.08769 2.11965 2.07585 -1.07699 1.08824 3.11451 -3.12697 0.01942 -3.13078 0.01263 0.00641 -3.13336 3.13786 -0.00295 3.13617 -0.00416 -0.00471 3.13814 -3.14111 0.00003 0.00016 3.14130 -3.12222 1.01938 -1.00852 1.02525 -1.11633 3.13895 -0.99726 -3.13885 1.11644 3.13615 -1.02147 1.01967 -1.01152 1.11404 -3.12801 1.01316 3.13873 -1.10332 -1.14777 0.98634 3.03885 0.99510 3.12922 -1.10146 3.01193 -1.13715 0.91536 -3.10085 1.00953 -1.07495 1.05733 -1.11547 3.08323 -0.96934 3.14104 1.05656 2.20303 -0.93931 0.05318 -3.08916 -1.98302 1.15783 0.00441 -3.13849 -3.13894 0.00134 3.13852 -0.00147 -0.00134 -3.14133 3.13994 -0.00139 -0.00041 3.14145 0.00042 -3.14027 3.14034 -0.00034 3.14057 -0.00057 -0.00129 3.14075 -3.14056 0.00014 0.00057 3.14128 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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0.00048 -0.00079 -0.00016 -0.00002 -0.00025 -0.00011 -0.00013 -0.00007 0.00002 0.00008 -0.00030 -0.00041 -0.00044 -0.00027 -0.00038 -0.00041 -0.00030 -0.00041 -0.00044 0.00025 0.00032 0.00036 0.00021 0.00028 0.00032 0.00016 0.00023 0.00027 -0.00049 -0.00041 -0.00040 -0.00035 -0.00027 -0.00025 -0.00041 -0.00033 -0.00031 0.00040 0.00036 0.00025 0.00040 0.00035 0.00024 0.00036 0.00031 0.00021 -0.00136 -0.00016 -0.00137 -0.00016 -0.00152 -0.00032 0.00004 -0.00011 0.00034 0.00019 0.00013 0.00015 -0.00016 -0.00015 -0.00022 -0.00014 -0.00008 0.00001 0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00007 -0.00010 -0.00015 0.00004 0.00000 0.00010 0.00005 2.78049 1.87202 2.43050 2.48720 2.44592 2.44192 2.63887 2.60080 1.96857 2.48010 2.76425 2.78557 2.91987 2.92089 2.09702 2.09651 2.93838 2.09726 2.09265 2.91048 2.10009 2.09293 2.84335 2.08792 2.09791 2.10212 2.08526 2.09717 2.73208 2.71142 2.66861 2.62967 2.06225 2.64319 2.06540 2.69090 2.06567 1.90065 2.09078 2.16962 2.02278 2.02980 2.13052 2.08524 2.06743 2.16752 2.05203 2.06363 1.96459 1.91368 1.90641 1.91407 1.90971 1.85195 1.98003 1.91313 1.90888 1.91074 1.89131 1.85552 1.96394 1.90840 1.92152 1.90949 1.89497 1.86273 1.96496 1.93092 1.89440 1.90302 1.89352 1.87447 1.96740 1.93614 1.81734 1.92259 1.92921 1.88724 2.10838 2.13292 2.04189 2.12647 2.10529 2.05142 2.13272 2.03614 2.11432 2.11615 2.04760 2.11943 2.07820 2.09384 2.11114 2.07998 2.08460 2.11860 2.08768 2.11962 2.07588 -1.07639 1.08901 3.11521 -3.12686 0.01969 -3.13035 0.01275 0.00669 -3.13340 3.13833 -0.00375 3.13601 -0.00418 -0.00497 3.13803 -3.14124 -0.00004 0.00018 3.14138 -3.12251 1.01897 -1.00895 1.02499 -1.11671 3.13855 -0.99756 -3.13926 1.11600 3.13641 -1.02115 1.02003 -1.01131 1.11432 -3.12769 1.01333 3.13896 -1.10304 -1.14826 0.98593 3.03845 0.99476 3.12895 -1.10172 3.01152 -1.13747 0.91505 -3.10045 1.00989 -1.07470 1.05772 -1.11513 3.08348 -0.96898 3.14135 1.05677 2.20166 -0.93947 0.05181 -3.08932 -1.98454 1.15752 0.00446 -3.13860 -3.13860 0.00153 3.13865 -0.00132 -0.00150 -3.14147 3.13972 -0.00152 -0.00049 3.14146 0.00044 -3.14019 3.14035 -0.00029 3.14056 -0.00064 -0.00139 3.14060 -3.14052 0.00014 0.00067 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.004862 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.706128e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 14 37 8 8 9 9 7 16 33 15 17 20 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 17 18 19 21 34 20 35 21 36 1.4714 0.9906 1.2862 1.3161 1.2943 1.2922 1.3964 1.3763 1.0417 1.3124 1.4628 1.4741 1.5451 1.5457 1.1097 1.1094 1.5549 1.1098 1.1074 1.5402 1.1113 1.1075 1.5046 1.1049 1.1102 1.1124 1.1035 1.1098 1.4458 1.4348 1.4122 1.3916 1.0913 1.3987 1.093 1.424 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 7 7 16 6 2 2 3 4 4 5 11 11 11 12 12 22 10 10 10 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 1 1 1 12 12 30 7 7 13 6 6 17 8 8 16 16 16 21 17 17 20 9 9 19 18 18 20 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 16 33 33 15 3 17 17 5 20 20 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 12 30 31 30 31 31 13 32 32 17 18 18 16 19 19 21 34 34 20 35 35 19 21 21 20 36 36 108.8979 119.7882 124.3105 115.9007 116.2971 122.0769 119.4737 118.4494 124.1912 117.5713 118.2375 112.5642 109.6469 109.2231 109.6682 109.4213 106.1097 113.4462 109.6093 109.3714 109.4756 108.3705 106.3139 112.5248 109.3453 110.0941 109.4018 108.5793 106.7242 112.5889 110.6348 108.5468 109.0281 108.4896 107.3951 112.7254 110.9355 104.1311 110.1468 110.5372 108.1299 120.8048 122.2083 116.9869 121.8403 120.6205 117.5391 122.1986 116.6648 121.1366 121.2474 117.3179 121.4346 119.0788 119.9636 120.9576 119.1773 119.4404 121.3824 119.6157 121.4471 118.9372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 37 37 37 16 33 7 7 33 33 6 6 2 2 3 3 4 4 5 5 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 6 6 18 18 6 6 17 17 8 8 16 16 16 16 34 34 17 17 35 35 9 9 19 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 7 7 16 16 16 16 15 15 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 12 30 31 15 15 17 18 17 18 13 32 16 19 16 19 19 21 19 21 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 7 32 7 32 7 32 8 19 8 19 21 34 21 34 20 35 20 35 20 36 20 36 9 21 9 21 18 36 18 -61.7069 62.3518 178.4481 -179.1622 1.1126 -179.3802 0.7238 0.3675 -179.5285 179.7859 -0.1692 179.6894 -0.2385 -0.2701 179.802 -179.9724 0.002 0.0091 179.9835 -178.8898 58.4063 -57.7837 58.7427 -63.9612 179.8488 -57.1389 -179.8428 63.9673 179.6884 -58.5257 58.4228 -57.9561 63.8298 -179.2216 58.05 179.8359 -63.2156 -65.7624 56.5133 174.1131 57.0153 179.2909 -63.1092 172.5707 -65.1536 52.4462 -177.6657 57.842 -61.5899 60.5805 -63.9119 176.6562 -55.5393 179.9684 60.5365 126.2241 -53.8185 3.0468 -176.9959 -113.6184 66.339 0.2528 -179.8225 -179.8482 0.0766 179.8238 -0.0844 -0.0765 -179.9847 179.9052 -0.0794 -0.0236 179.9919 0.0239 -179.9239 179.9283 -0.0196 179.9414 -0.0325 -0.0742 179.952 -179.9411 0.0081 0.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.212789 0.000000 9.498667 2.157532 0.000000 12.827372 6.157271 7.028822 0.000000 13.303975 4.772250 6.205952 2.164697 0.000000 8.190311 4.140342 2.582843 6.320268 6.340682 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.03017 0.21025 0.19646 1.17439 0.81397 0.77231 0.31099 0.84380 0.89681 0.83199 -0.02416 -0.03155 0.08278 1.17423 0.81397 0.75359 0.36656 0.93514 0.80936 0.87510 -0.09781 0.03220 0.13416 1.17430 0.81409 0.75038 0.54653 0.94386 0.86514 0.83675 0.07882 0.07571 0.19782 1.17435 0.81397 0.75303 0.61689 0.92680 0.88696 0.81055 0.17699 0.17900 0.17955 1.17430 0.81398 0.76292 0.35684 0.81319 0.89935 0.89459 -0.04538 -0.13651 0.05173 1.17439 0.81398 0.75708 0.57180 0.90319 0.91677 0.79460 0.09262 0.16639 0.17543 0.51476 0.27769 0.51264 0.28418 0.51440 0.28684 0.51310 0.26645 0.51478 0.29689 0.51013 0.27123 0.50637 0.26377 0.50714 0.26752 0.51908 0.29186 0.51553 0.26803 0.51339 0.25694 0.46042 0.18302 0.50494 0.20109 0.49252 0.18023 0.50361 0.20667 0.49714 0.17102 6.6906 1.9207 2.8815 7.5337 -161.9793 -137.1404 -123.6379 11.7787 2.1910 1.1144 -21.0601 3.7788 17.2813 11.7787 2.1910 1.1144 75.7413 -16.7546 -1.8832 7.7040 189.3176 63.2278 -6.4321 0.5194 31.7759 -56.4488 -14442.9279 -1801.7498 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0.000000 3.878983 8.554334 6.617590 9.966835 10.537283 4.814791 3.824992 7.351775 9.628693 0.000000 5.077858 8.637849 6.538989 10.309966 10.853666 4.710621 3.597116 7.393919 9.940880 1.545104 0.000000 2.507611 9.659162 7.715362 11.308431 11.823016 6.197039 5.318247 8.519223 10.957445 1.545670 2.570847 0.000000 6.433496 7.844625 5.828447 9.199906 9.801102 3.711080 2.451309 6.566278 8.854442 2.591667 1.554863 3.967861 0.000000 1.471399 9.925934 8.197661 11.292474 11.817258 6.782072 6.046179 8.865583 10.980408 2.566163 3.945220 1.540179 5.157682 0.000000 6.889595 6.350421 4.326447 8.276506 8.612027 2.301377 1.312408 5.077012 7.770383 3.141938 2.545358 4.558752 1.504643 5.545665 0.000000 9.045428 3.701969 2.860949 5.040349 5.059358 1.376276 2.398701 2.546355 4.313616 5.839192 5.901609 7.228133 4.849202 7.623461 3.564480 0.000000 9.979820 2.376029 2.388787 4.792096 4.180268 2.466555 3.738807 1.462794 3.770532 7.017991 7.127815 8.311924 6.155394 8.611556 4.767901 1.445787 0.000000 9.295608 4.838825 4.290546 4.165748 4.808782 2.442220 2.800980 3.826830 3.776435 6.080168 6.224710 7.524291 5.087934 7.837311 4.111987 1.434811 2.463173 0.000000 10.994849 2.733074 3.642784 3.633241 2.768584 3.751826 4.887561 2.447033 2.477820 8.150682 8.351552 9.448904 7.338343 9.622590 6.028618 2.489155 1.412152 2.840084 0.000000 11.158455 4.131739 4.808682 2.369461 2.375954 4.215824 5.052211 3.735338 1.474067 8.277946 8.532219 9.629702 7.449342 9.750227 6.318084 2.839573 2.422915 2.433652 1.398716 0.000000 10.361462 5.016022 5.080804 2.774614 3.662746 3.715162 4.192534 4.288284 2.502806 7.339670 7.575271 8.745614 6.448870 8.919738 5.503441 2.463040 2.826633 1.391562 2.461407 1.423982 0.000000 4.181607 7.564883 5.686963 9.290274 9.693604 4.063044 3.316135 6.397456 8.857451 1.109710 2.184442 2.185214 2.831203 2.799008 2.804867 5.056685 6.128695 5.441457 7.271399 7.497552 6.683311 0.000000 4.154288 8.867000 7.075170 9.536613 10.329900 4.999560 3.891946 7.650065 9.335529 1.109431 2.178753 2.181817 2.811876 2.795766 3.495146 5.843222 7.108789 5.818223 8.116245 8.055602 6.995811 1.773562 0.000000 5.219685 8.528466 6.329567 10.874379 11.211406 4.893569 3.999202 7.332452 10.389762 2.184035 1.109814 2.805388 2.190878 4.241218 2.776009 6.192853 7.286437 6.740374 8.595155 8.944156 8.116775 2.544234 3.097110 0.000000 5.188533 9.702620 7.602959 11.083905 11.764568 5.696866 4.490725 8.448340 10.798881 2.179168 1.107405 2.795793 2.174689 4.229765 3.476992 6.850746 8.128397 7.047945 9.320377 9.415999 8.375164 3.096930 2.533002 1.774399 0.000000 2.771728 9.560324 7.538040 11.825387 12.151688 6.337930 5.599742 8.465186 11.366062 2.182249 2.802957 1.111333 4.261321 2.178165 4.693773 7.468201 8.448057 7.956960 9.664471 9.996467 9.219136 2.541013 3.098277 2.578925 3.124797 0.000000 2.718549 10.627522 8.642281 12.021708 12.668143 6.983558 5.967277 9.454845 11.745248 2.189065 2.812313 1.107533 4.260464 2.164665 5.147202 8.028026 9.190080 8.223933 10.320087 10.425309 9.451617 3.104172 2.542271 3.141414 2.581368 1.780471 0.000000 6.613490 8.163664 6.324348 8.714430 9.557608 3.929629 2.538974 6.878315 8.515546 2.830133 2.202080 4.268430 1.104869 5.284652 2.137452 4.834627 6.238294 4.754038 7.279461 7.182008 6.036918 3.152922 2.597798 3.111790 2.553310 4.805151 4.469677 0.000000 7.248001 8.307835 6.254685 9.784987 10.369563 4.285683 3.118529 7.047316 9.436508 3.528432 2.179048 4.744763 1.110189 6.063056 2.134473 5.438804 6.703338 5.706474 7.899154 8.035977 7.052845 3.855354 3.789380 2.528977 2.440895 4.920483 4.882638 1.785125 0.000000 2.138262 9.092605 7.474253 10.702179 11.074031 6.279060 5.746886 8.098124 10.313456 2.805232 4.247988 2.188564 5.293256 1.112405 5.372728 7.048633 7.909403 7.358326 8.894539 9.100754 8.392034 2.578737 3.126026 4.449617 4.778591 2.546008 3.092986 5.474038 6.270792 0.000000 2.043392 10.257368 8.629278 10.980139 11.698648 6.976810 6.149513 9.175947 10.790582 2.837223 4.267375 2.186833 5.317161 1.103467 5.806703 7.691951 8.750564 7.702404 9.659389 9.628975 8.705725 3.174175 2.614757 4.804072 4.444248 3.098864 2.510358 5.212230 6.258757 1.794161 0.000000 6.993897 6.071122 3.875338 8.870258 8.941341 2.541918 2.122889 4.856910 8.227349 3.518620 2.855047 4.717511 2.238544 5.751245 1.109787 3.916394 4.877350 4.766894 6.240132 6.754032 6.133187 3.066849 4.143324 2.633738 3.839310 4.588782 5.380655 3.121170 2.611890 5.497950 6.202737 0.000000 8.285515 3.782307 1.781959 7.057758 6.773704 1.041734 2.162234 2.529308 6.221994 5.086140 4.917925 6.339021 4.088274 6.962760 2.584556 2.057152 2.610344 3.358772 4.015437 4.767817 4.518205 4.263491 5.473272 4.865062 5.956064 6.298384 7.181946 4.543219 4.575668 6.395369 7.309607 2.352817 0.000000 8.784475 5.804585 4.946263 4.841706 5.787196 2.645376 2.415312 4.703091 4.670360 5.450986 5.555798 6.933983 4.384471 7.314250 3.677831 2.164898 3.442508 1.091295 3.931108 3.435691 2.170564 4.974372 5.066807 6.202971 6.277437 7.463954 7.530433 3.881241 5.015638 6.972143 7.097906 4.530279 3.677094 0.000000 11.767296 2.375312 3.950432 3.985743 2.450371 4.637540 5.862669 2.639209 2.702303 9.060120 9.273380 10.303817 8.302230 10.435591 6.938121 3.477354 2.174975 3.933058 1.092975 2.173431 3.455226 8.132537 9.083234 9.441608 10.271375 10.454712 11.215140 8.306347 8.842750 9.645324 10.520778 7.035438 4.722260 5.024070 0.000000 10.736459 6.073607 6.160497 2.426387 3.980669 4.611169 4.851773 5.380187 2.697320 7.775331 8.047783 9.177197 6.912501 9.299834 6.153605 3.462001 3.919232 2.172217 3.437273 2.174609 1.093114 7.220346 7.288041 8.699107 8.754200 9.754143 9.806772 6.343689 7.510271 8.844448 8.962060 6.900652 5.490321 2.530990 4.339992 0.000000 0.990636 11.082950 9.304663 13.101430 13.436707 8.284535 7.666261 10.108709 12.694797 4.145267 5.201132 2.708008 6.616471 2.022516 6.984041 9.223660 10.084870 9.617664 11.162765 11.444904 10.725543 4.354854 4.646552 5.129975 5.371543 2.555024 3.017814 6.950658 7.374187 2.418482 2.877322 6.930903 8.265660 9.171545 11.886183 11.185223 0.000000 0.4399202 0.0974486 0.0924696 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 9819 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1059.87673019907 -1059.98313666771 -0.106406468638 -1057.32412494949 2.659011718214 -1060.13643612691 -2.812311177417 -1060.38987174669 -0.253435619783 -1060.28353113251 0.106340614179 -1060.36750074148 -0.083969608972 -1060.44387709766 -0.076376356180 -1060.46648495837 -0.022607860703 -1060.47024496688 -0.003760008509 -1060.47060385843 -0.000358891554 -1060.47072094374 -0.000117085305 -1060.47073066481 -0.000009721076 -1060.47072294612 0.000007718688 -1060.47072255533 0.000000390794 -1060.47072319301 -0.000000637677 -1060.47072325708 -0.000000064078 -1060.47072341507 -0.000000157988 -1060.47072342287 -0.000000007794 -1060.47072342348 -0.000000000609 -1060.47072342366 -0.000000000184 -1060.47072342364 0.000000000015 -1060.47072342368 -0.000000000032 -1060.47072342 23 1.057028671289e+03 -5.621215340208e+03 1.932506701474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63227620e+00 7.55670936e-01 1.13367166e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022646703 -0.013783254 -0.009660348 -0.078140895 0.034618052 -0.050350943 0.083543391 0.045218229 0.005134758 -0.008581470 -0.086123434 0.047602106 -0.069665019 0.045176643 -0.053283455 0.007157709 0.005781414 -0.000365819 -0.006570745 -0.003941724 -0.000637857 -0.004035070 -0.061465091 0.034893713 0.062099726 0.034745517 0.003174988 0.000134321 0.002659946 0.001906965 0.005173284 -0.001142692 0.004787061 -0.003279149 -0.005856356 0.000144908 0.000044358 -0.000055386 0.010758779 0.000422605 -0.003022004 0.004036949 0.007052801 -0.010847394 0.009015782 0.005643677 0.010552035 -0.004254596 -0.009410977 -0.021334780 0.009077382 0.021710189 0.006625331 0.004401499 -0.008827186 0.012710220 -0.010820969 0.017183987 -0.001740503 0.007569881 -0.020878495 -0.011656523 -0.001146720 -0.000778914 0.000989429 -0.000890124 0.000784457 -0.000098193 0.000816324 -0.000543602 0.001507739 -0.001273879 -0.000528942 -0.000688227 -0.001333498 -0.001136445 0.002793231 -0.002409595 -0.001620410 -0.002180019 -0.001113185 -0.002232578 0.005232474 -0.003841484 0.001250111 0.001411071 -0.001287077 -0.008842291 0.001526905 0.001077854 -0.005596064 0.004146565 0.002564128 -0.004468345 0.004975430 -0.003971608 -0.008773525 -0.010830399 0.003102990 -0.000914273 0.003685516 -0.002484569 0.005835560 -0.003404440 0.004218646 0.000833882 0.003142739 -0.001530486 0.003307634 0.010671935 -0.003628501 0.086123434 0.021899115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.50277763597 -1060.50279500234 -0.000017366378 -1060.50279413653 0.000000865813 -1060.50279508315 -0.000000946619 -1060.50279521469 -0.000000131538 -1060.50279526321 -0.000000048520 -1060.50279526948 -0.000000006271 -1060.50279527048 -0.000000000996 -1060.50279527053 -0.000000000050 -1060.50279527053 0.000000000000 -1060.50279527 10 1.055812146283e+03 -5.587565971926e+03 1.916516386178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819122 -18.818530 -18.803989 -18.803690 -18.763046 -14.230765 -14.216018 -14.096729 -14.075463 -10.016873 -10.003975 -9.989468 -9.977645 -9.964914 -9.960018 -9.950415 -9.950014 -9.932679 -9.923605 -9.914832 -9.909051 -1.125751 -1.113011 -0.980768 -0.967019 -0.957746 -0.928708 -0.861063 -0.820889 -0.779220 -0.754892 -0.739587 -0.708868 -0.677688 -0.659168 -0.638921 -0.612588 -0.576290 -0.568281 -0.551558 -0.538541 -0.526780 -0.514414 -0.501472 -0.488502 -0.485092 -0.478913 -0.473606 -0.458676 -0.450992 -0.440863 -0.431178 -0.429754 -0.428020 -0.411743 -0.411160 -0.404433 -0.394371 -0.371741 -0.365876 -0.362812 -0.348023 -0.337726 -0.326273 -0.314650 -0.304880 -0.297193 -0.289685 -0.288069 -0.283062 -0.276038 -0.270552 -0.270219 -0.261479 -0.253394 -0.242738 -0.228283 -0.222323 -0.156908 -0.142520 -0.088581 -0.067378 -0.044404 0.026816 0.032331 0.048659 0.054721 0.067035 0.068362 0.071668 0.072198 0.090076 0.102413 0.106044 0.109885 0.119406 0.124382 0.129083 0.131273 0.134773 0.139178 0.148060 0.150008 0.152920 0.156271 0.165982 0.172448 0.182354 0.185857 0.192190 0.193196 0.208160 0.214093 0.217555 0.221250 0.228507 0.238729 0.241463 0.252431 0.271594 0.274627 0.282418 0.285481 0.291179 0.291723 0.294654 0.299629 0.307165 0.310621 0.321796 0.327292 0.336365 0.341181 0.346081 0.350548 0.355187 0.360060 0.362017 0.367922 0.369667 0.387481 0.397335 0.401740 0.410330 0.428274 0.439518 0.444576 0.453319 0.460034 0.462396 0.474056 0.480220 0.484202 0.499644 0.519527 0.534512 0.544859 0.547884 0.566334 0.572651 0.573280 0.588528 0.595199 0.603132 0.616631 0.630402 0.651652 0.657284 0.661409 0.666586 0.679462 0.680417 0.717335 0.729207 0.736113 0.767432 0.784551 0.795151 0.810822 0.831599 0.838646 0.848256 0.860166 0.872939 0.885942 0.893045 0.927043 0.944089 0.946262 0.958474 0.969667 0.974955 0.982456 0.994505 1.018733 1.035521 1.052271 1.070220 1.078548 1.084806 1.116941 1.122008 1.133924 1.148087 1.167099 1.183883 1.223439 1.234127 1.284197 1.296938 1.335117 1.366667 1.398831 1.415155 1.438475 1.487589 1.548000 1.577447 1.635491 1.719140 1.764936 22.206217 22.412943 22.492311 22.519801 22.541399 22.556502 22.604734 22.607957 22.637276 22.650725 22.665248 22.723620 31.318926 31.347619 31.431655 31.491279 41.437712 41.445011 41.478044 41.531234 41.560242 29.116945 29.116630 29.116827 29.116850 29.119128 22.047063 22.046810 22.043957 22.046870 15.955545 15.954094 15.953992 15.955007 15.952905 15.954160 15.953982 15.960124 15.956822 15.958455 15.958299 15.957395 2.477004 2.490539 2.127783 2.683541 2.813703 2.544124 1.746382 1.837977 1.938341 1.472100 1.745850 1.535657 2.053881 1.831788 1.718833 1.586747 1.585842 1.908432 1.640117 1.467365 1.724749 1.401111 2.399624 1.644389 1.804647 2.149942 1.706181 1.280311 2.396533 1.177752 1.279187 2.070202 1.409897 1.464148 1.192168 1.338597 1.282092 1.289078 1.470434 1.286349 1.286090 1.432532 1.260821 1.209516 1.149565 1.460828 2.183156 1.977929 1.771392 1.956042 2.393200 2.284403 2.383465 2.402448 2.585243 1.753379 2.200812 2.461519 2.410554 1.710410 1.901616 2.008854 2.915292 1.429633 1.615637 2.357947 2.161446 2.428960 1.193255 1.955041 1.245540 1.220086 1.650622 1.664575 1.565086 1.285039 1.492800 2.165767 1.551757 1.892829 1.775721 1.363505 1.693767 2.271569 1.295444 1.622018 1.770989 1.904405 1.630918 1.835323 1.666140 1.511939 1.684446 2.356550 1.321720 1.414336 1.490947 2.429536 1.233088 1.424205 1.415890 1.281418 1.401880 1.603966 1.785452 1.466211 1.615320 1.851509 1.747355 1.865757 2.116156 1.547695 1.768285 1.780882 2.426052 2.133543 1.901467 2.127282 1.544288 1.834990 2.297124 2.272717 1.981111 2.398199 2.212188 1.821328 1.590026 1.834191 2.472891 2.634574 2.458844 1.884497 2.503108 2.511547 2.679759 2.133957 2.521705 2.143122 2.876218 2.594947 2.507235 2.354388 2.088329 2.054152 2.084007 2.594284 2.449377 2.579217 2.508779 2.379343 2.509749 2.334542 2.427101 2.302916 2.473636 2.513420 2.487029 2.308520 2.679445 3.018928 2.778004 2.726326 2.736219 2.576208 2.863807 2.785334 2.688926 2.825058 2.922143 2.884593 2.637798 2.886521 2.954923 2.570151 2.793557 2.889467 2.917820 2.861098 2.778939 2.821281 2.570492 2.652228 2.633131 2.765984 2.758817 2.640465 2.708278 2.729734 2.816799 3.869035 3.481773 3.521300 3.115642 3.558005 4.010984 4.841730 4.880094 4.635532 5.354404 5.359466 57.414158 57.413328 57.409029 57.413222 57.404109 57.406414 57.396356 57.397533 57.379452 57.374382 57.400503 57.383707 80.066276 80.067342 80.088345 80.049455 105.850878 105.851562 105.851660 105.838861 105.837526 1.055812146283D+03 PT4204.300S Tue Dec 5 13:08:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.427031 -0.163290 -0.245009 -0.186394 -0.183229 -0.434897 0.039406 0.046708 0.029913 -0.360165 -0.403533 -0.385079 -0.436099 -0.343152 -0.254210 0.328681 0.203502 -0.283380 -0.518097 0.414975 -0.366263 0.207550 0.203186 0.198762 0.220451 0.188324 0.218643 0.229865 0.225336 0.189064 0.216444 0.229673 0.356565 0.293963 0.327253 0.289716 0.331846 0.00000 -14.23077 -14.21602 -14.09673 -14.07546 -10.01687 -10.00398 -9.98947 -9.97765 -9.96491 -9.96002 -9.95042 -9.95001 -9.93268 -9.92361 -9.91483 -9.90905 -1.12575 -1.11301 -0.98077 -0.96702 -0.95775 -0.92871 -0.86106 -0.82089 -0.77922 -0.75489 -0.73959 -0.70887 -0.67769 -0.65917 -0.63892 -0.61259 -0.57629 -0.56828 -0.55156 -0.53854 -0.52678 -0.51441 -0.50147 -0.48850 -0.48509 -0.47891 -0.47361 -0.45868 -0.45099 -0.44086 -0.43118 -0.42975 -0.42802 -0.41174 -0.41116 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85947 0.94889 0.90538 1.08164 1.10203 1.24696 0.35667 0.34214 0.45959 1.13277 0.85880 0.99286 0.93351 1.03881 1.23373 1.01267 0.27586 0.38973 0.31625 1.13272 0.85890 0.98191 0.94212 0.94034 1.19234 1.16618 0.22911 0.40025 0.42243 1.13276 0.85882 0.99140 0.92916 1.32948 0.90645 1.04898 0.44204 0.22416 0.34663 1.13277 0.85882 0.99179 0.92980 1.08896 1.19593 0.99994 0.31168 0.37768 0.31726 1.15917 0.83099 0.83155 0.76384 0.95939 1.04448 1.08527 0.14590 0.25437 0.34924 1.15993 0.83012 0.90629 0.75451 0.89113 1.08953 0.88317 -0.01340 0.25638 0.21606 1.15965 0.83049 0.89109 0.65195 0.94224 0.99243 0.97635 0.07969 0.20427 0.24608 1.15965 0.83048 0.89345 0.64525 0.99153 0.96058 0.95991 0.17829 0.13324 0.23106 1.17429 0.81427 0.72338 0.61949 0.88141 0.89823 0.87725 0.11695 0.15389 0.09697 1.17432 0.81425 0.72446 0.63017 0.86623 0.90239 0.87988 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0.26784 0.46292 0.19083 0.50671 0.19430 0.49611 0.16763 0.50492 0.20153 0.49111 0.17810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.435144 -0.184982 -0.266286 -0.209888 -0.204630 -0.424212 0.026266 0.025748 0.016558 -0.356124 -0.388003 -0.383881 -0.439116 -0.326663 -0.217181 0.311949 0.264057 -0.296644 -0.497065 0.446256 -0.367701 0.203690 0.199488 0.198347 0.220191 0.184855 0.217284 0.230400 0.225153 0.183497 0.217438 0.220508 0.346254 0.298982 0.336257 0.293556 0.330787 0.00000 2.83059979e+00 7.21009906e-01 1.39940621e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1947 1.8326 3.5569 8.2325 -163.7359 -139.9340 -123.8957 11.0995 3.0357 0.7833 -21.2140 2.5879 18.6262 11.0995 3.0357 0.7833 80.8260 -17.6589 3.3901 11.6713 194.5682 82.3489 -6.4825 5.5848 38.6053 -55.0958 -14379.5221 -1942.7465 -1202.6131 605.1586 305.9950 138.9007 68.3784 85.6685 -17.4911 -2766.4470 -2195.4896 -556.7067 -289.8130 97.6477 188.9012 0 -1060.5027953 7.446E-9 1.792E-5 -15.7721177,1.9240071,13.8481106,8.2522177,2.2569465,0.5824014 C01 [X(C12H16N4O5)] 2.8305998 0.7210099 1.3994062 @ -0.000024296 0.000012722 -0.000006968 0.000048088 0.000004479 0.000037680 -0.000002584 0.000028639 0.000000442 -0.000005061 0.000009352 -0.000025107 0.000010327 -0.000013097 0.000002091 0.000004560 -0.000004344 0.000012917 0.000011208 -0.000004556 -0.000039312 -0.000030771 -0.000033194 -0.000008689 0.000006455 0.000018990 0.000014456 -0.000006415 -0.000015414 -0.000001568 0.000024841 0.000020150 -0.000015537 0.000014115 0.000014283 -0.000015305 -0.000025131 -0.000025163 0.000024123 -0.000010920 0.000033422 0.000000830 0.000009096 0.000046883 0.000042995 -0.000021932 0.000038146 0.000002642 0.000022750 -0.000030835 0.000033223 -0.000003281 -0.000014639 -0.000004855 -0.000051076 0.000032595 -0.000032616 0.000032534 -0.000009039 0.000010999 -0.000024600 -0.000012311 -0.000018510 0.000002253 -0.000002199 0.000003741 0.000005283 -0.000001625 -0.000012694 0.000005005 -0.000000531 0.000009147 -0.000015916 -0.000004101 -0.000003133 -0.000007461 -0.000004297 0.000011977 -0.000001121 -0.000011434 -0.000009851 0.000004784 -0.000015491 0.000006486 0.000002867 -0.000016398 -0.000005685 0.000012411 -0.000007378 -0.000013619 0.000008566 -0.000000968 -0.000005922 -0.000001554 -0.000020537 -0.000014018 -0.000005494 -0.000007257 0.000012746 -0.000000622 -0.000007379 -0.000003122 0.000003804 -0.000003236 0.000006984 0.000006347 0.000002473 -0.000006187 0.000002942 0.000003288 0.000009220 280.1521999999998 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000220709 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1521999999998 0 1 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30432.inp" -scrdir="/scratch/" chk=000220709-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 000220709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000083 0.067279 0.028080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.175902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.7346572805 242 568 242 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.157851 0.000000 9.428810 2.276954 0.000000 12.686425 6.275587 7.175580 0.000000 13.172798 4.799273 6.316646 2.285812 0.000000 8.180583 4.236059 2.607050 6.385668 6.410202 0.000000 7.473971 5.631818 3.912111 6.966467 7.378761 1.396443 0.000000 10.146070 1.286201 1.316143 6.064212 5.032938 2.952108 4.348417 0.000000 12.369139 5.025163 6.106571 1.294331 1.292221 5.689842 6.490080 4.923524 0.000000 3.878983 8.554334 6.617590 9.966835 10.537283 4.814791 3.824992 7.351776 9.628693 0.000000 5.077858 8.637849 6.538989 10.309966 10.853667 4.710621 3.597116 7.393920 9.940880 1.545104 0.000000 2.507611 9.659163 7.715362 11.308431 11.823017 6.197039 5.318247 8.519224 10.957445 1.545670 2.570846 0.000000 6.433496 7.844625 5.828447 9.199906 9.801103 3.711081 2.451310 6.566279 8.854441 2.591667 1.554863 3.967861 0.000000 1.471399 9.925934 8.197661 11.292474 11.817258 6.782072 6.046179 8.865583 10.980408 2.566164 3.945220 1.540180 5.157682 0.000000 6.889595 6.350421 4.326447 8.276507 8.612028 2.301378 1.312408 5.077013 7.770382 3.141939 2.545358 4.558752 1.504643 5.545665 0.000000 9.045428 3.701968 2.860949 5.040350 5.059358 1.376276 2.398701 2.546355 4.313616 5.839192 5.901610 7.228134 4.849202 7.623462 3.564480 0.000000 9.979819 2.376029 2.388787 4.792096 4.180268 2.466554 3.738807 1.462794 3.770532 7.017991 7.127815 8.311924 6.155394 8.611556 4.767901 1.445787 0.000000 9.295608 4.838825 4.290546 4.165748 4.808782 2.442220 2.800979 3.826830 3.776435 6.080168 6.224710 7.524291 5.087933 7.837312 4.111987 1.434811 2.463173 0.000000 10.994849 2.733073 3.642785 3.633241 2.768584 3.751826 4.887561 2.447034 2.477819 8.150682 8.351552 9.448904 7.338343 9.622591 6.028619 2.489154 1.412152 2.840084 0.000000 11.158455 4.131738 4.808682 2.369461 2.375954 4.215824 5.052211 3.735338 1.474067 8.277946 8.532220 9.629702 7.449342 9.750227 6.318084 2.839573 2.422915 2.433653 1.398715 0.000000 10.361462 5.016022 5.080804 2.774614 3.662746 3.715161 4.192533 4.288284 2.502805 7.339670 7.575271 8.745614 6.448871 8.919739 5.503441 2.463040 2.826633 1.391562 2.461406 1.423983 0.000000 4.181607 7.564883 5.686962 9.290274 9.693604 4.063044 3.316135 6.397456 8.857451 1.109710 2.184442 2.185214 2.831203 2.799009 2.804867 5.056685 6.128695 5.441457 7.271400 7.497552 6.683312 0.000000 4.154288 8.867000 7.075170 9.536613 10.329900 4.999560 3.891946 7.650065 9.335529 1.109431 2.178753 2.181817 2.811876 2.795766 3.495147 5.843223 7.108789 5.818224 8.116245 8.055603 6.995811 1.773563 0.000000 5.219685 8.528466 6.329567 10.874379 11.211406 4.893569 3.999202 7.332452 10.389762 2.184035 1.109814 2.805388 2.190877 4.241219 2.776009 6.192854 7.286437 6.740374 8.595156 8.944156 8.116775 2.544233 3.097110 0.000000 5.188533 9.702620 7.602959 11.083905 11.764568 5.696866 4.490726 8.448341 10.798880 2.179168 1.107405 2.795792 2.174689 4.229765 3.476992 6.850746 8.128397 7.047945 9.320377 9.416000 8.375164 3.096930 2.533002 1.774398 0.000000 2.771729 9.560324 7.538039 11.825387 12.151687 6.337930 5.599741 8.465185 11.366061 2.182248 2.802956 1.111333 4.261320 2.178165 4.693773 7.468200 8.448057 7.956959 9.664470 9.996466 9.219135 2.541012 3.098276 2.578925 3.124796 0.000000 2.718549 10.627522 8.642281 12.021708 12.668144 6.983558 5.967278 9.454845 11.745248 2.189065 2.812313 1.107533 4.260465 2.164664 5.147202 8.028026 9.190080 8.223933 10.320087 10.425309 9.451617 3.104172 2.542271 3.141414 2.581368 1.780471 0.000000 6.613490 8.163664 6.324348 8.714430 9.557608 3.929629 2.538974 6.878315 8.515546 2.830133 2.202080 4.268430 1.104869 5.284652 2.137451 4.834628 6.238294 4.754038 7.279462 7.182009 6.036919 3.152922 2.597799 3.111789 2.553310 4.805150 4.469678 0.000000 7.248001 8.307835 6.254684 9.784987 10.369563 4.285683 3.118529 7.047316 9.436507 3.528432 2.179048 4.744764 1.110189 6.063057 2.134472 5.438804 6.703338 5.706474 7.899154 8.035977 7.052845 3.855354 3.789381 2.528978 2.440895 4.920483 4.882639 1.785124 0.000000 2.138262 9.092605 7.474252 10.702179 11.074030 6.279060 5.746886 8.098124 10.313455 2.805232 4.247988 2.188564 5.293256 1.112405 5.372728 7.048633 7.909403 7.358326 8.894539 9.100754 8.392033 2.578737 3.126026 4.449617 4.778591 2.546008 3.092985 5.474039 6.270792 0.000000 2.043392 10.257368 8.629278 10.980139 11.698648 6.976809 6.149512 9.175947 10.790581 2.837223 4.267375 2.186833 5.317161 1.103467 5.806703 7.691951 8.750563 7.702403 9.659389 9.628975 8.705724 3.174175 2.614757 4.804072 4.444248 3.098864 2.510358 5.212230 6.258757 1.794161 0.000000 6.993896 6.071122 3.875338 8.870258 8.941341 2.541918 2.122889 4.856910 8.227348 3.518620 2.855047 4.717511 2.238543 5.751245 1.109787 3.916394 4.877350 4.766893 6.240132 6.754032 6.133187 3.066849 4.143324 2.633738 3.839310 4.588781 5.380655 3.121170 2.611890 5.497950 6.202737 0.000000 8.285515 3.782308 1.781960 7.057758 6.773705 1.041734 2.162233 2.529309 6.221993 5.086139 4.917925 6.339020 4.088273 6.962760 2.584555 2.057152 2.610345 3.358771 4.015437 4.767817 4.518204 4.263490 5.473271 4.865061 5.956063 6.298383 7.181946 4.543219 4.575667 6.395369 7.309606 2.352816 0.000000 8.784474 5.804585 4.946262 4.841706 5.787196 2.645375 2.415311 4.703091 4.670359 5.450986 5.555798 6.933983 4.384471 7.314250 3.677831 2.164898 3.442508 1.091295 3.931107 3.435691 2.170564 4.974372 5.066807 6.202971 6.277437 7.463953 7.530433 3.881241 5.015637 6.972142 7.097906 4.530279 3.677093 0.000000 11.767296 2.375311 3.950432 3.985743 2.450372 4.637539 5.862668 2.639209 2.702303 9.060119 9.273380 10.303817 8.302229 10.435591 6.938120 3.477353 2.174974 3.933057 1.092975 2.173430 3.455225 8.132536 9.083234 9.441608 10.271375 10.454711 11.215140 8.306347 8.842750 9.645324 10.520778 7.035437 4.722260 5.024070 0.000000 10.736458 6.073606 6.160497 2.426387 3.980670 4.611168 4.851772 5.380187 2.697320 7.775330 8.047783 9.177197 6.912501 9.299834 6.153605 3.462001 3.919232 2.172217 3.437273 2.174609 1.093114 7.220346 7.288041 8.699107 8.754200 9.754142 9.806772 6.343689 7.510270 8.844447 8.962060 6.900652 5.490320 2.530990 4.339992 0.000000 0.990637 11.082950 9.304663 13.101431 13.436708 8.284535 7.666261 10.108709 12.694797 4.145267 5.201133 2.708009 6.616472 2.022516 6.984042 9.223660 10.084870 9.617665 11.162765 11.444905 10.725543 4.354854 4.646552 5.129975 5.371543 2.555025 3.017814 6.950659 7.374188 2.418483 2.877322 6.930903 8.265660 9.171545 11.886183 11.185223 0.000000 C12H16N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:11,10,13,12,21,18,15,14,19,20,16,17,7,6,9,8,1,4,5,2,3/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1,20.1,21.1/rA:37OO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s11;s1s12;s7s13;s6;s8s16;s16;s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4399202 0.0974486 0.0924696 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 9819 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1059.87569874736 -1059.98959046730 -0.113891719939 -1057.06663893799 2.922951529312 -1060.06676357162 -3.000124633635 -1058.33026432959 1.736499242029 -1060.44911379860 -2.118849469012 -1060.37708262634 0.072031172266 -1060.42125719420 -0.044174567862 -1060.50026489642 -0.079007702222 -1060.50106714051 -0.000802244083 -1060.50204565475 -0.000978514245 -1060.50250242998 -0.000456775226 -1060.50250353075 -0.000001100775 -1060.50250927320 -0.000005742451 -1060.50273290423 -0.000223631024 -1060.50272636812 0.000006536106 -1060.50273420361 -0.000007835492 -1060.50273443335 -0.000000229735 -1060.50273466481 -0.000000231459 -1060.50273477386 -0.000000109055 -1060.50273477818 -0.000000004315 -1060.50273478109 -0.000000002911 -1060.50273478143 -0.000000000347 -1060.50273478149 -0.000000000053 -1060.50273478151 -0.000000000021 -1060.50273478 25 1.055812407963e+03 -5.587566530469e+03 1.916516730444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468316. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D+03 2.67D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 9.83D+02 7.99D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.83D+00 1.35D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.88D-03 4.27D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.57D-07 5.36D-05. 18 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.95D-11 7.88D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.04D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.276 40.076 199.659 54.364 -24.460 139.381 681.317 95.759 484.828 176.917 -105.302 274.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644.400S Tue Dec 5 13:19:59 2017 -18.81912 -18.81853 -18.80398 -18.80369 -18.76305 -14.23076 -14.21602 -14.09673 -14.07546 -10.01687 -10.00397 -9.98946 -9.97765 -9.96491 -9.96001 -9.95041 -9.95000 -9.93268 -9.92360 -9.91482 -9.90904 -1.12575 -1.11301 -0.98077 -0.96702 -0.95774 -0.92871 -0.86106 -0.82089 -0.77922 -0.75489 -0.73958 -0.70886 -0.67769 -0.65916 -0.63892 -0.61259 -0.57629 -0.56828 -0.55156 -0.53854 -0.52678 -0.51441 -0.50147 -0.48850 -0.48509 -0.47891 -0.47360 -0.45867 -0.45099 -0.44086 -0.43118 -0.42975 -0.42802 -0.41174 -0.41116 -0.40443 -0.39436 -0.37174 -0.36587 -0.36281 -0.34802 -0.33772 -0.32627 -0.31465 -0.30488 -0.29719 -0.28968 -0.28807 -0.28306 -0.27604 -0.27055 -0.27022 -0.26148 -0.25339 -0.24274 -0.22828 -0.22232 -0.15691 -0.14252 -0.08858 -0.06738 -0.04440 0.02682 0.03234 0.04867 0.05473 0.06704 0.06837 0.07167 0.07221 0.09008 0.10243 0.10605 0.10990 0.11941 0.12438 0.12909 0.13129 0.13478 0.13919 0.14806 0.15001 0.15293 0.15628 0.16598 0.17245 0.18236 0.18587 0.19220 0.19320 0.20816 0.21410 0.21756 0.22128 0.22852 0.23873 0.24147 0.25247 0.27162 0.27464 0.28242 0.28549 0.29120 0.29174 0.29467 0.29966 0.30718 0.31063 0.32181 0.32731 0.33639 0.34118 0.34609 0.35058 0.35519 0.36007 0.36203 0.36796 0.36969 0.38748 0.39735 0.40174 0.41033 0.42828 0.43952 0.44458 0.45333 0.46004 0.46240 0.47408 0.48022 0.48421 0.49966 0.51952 0.53451 0.54484 0.54789 0.56634 0.57265 0.57328 0.58853 0.59519 0.60316 0.61664 0.63042 0.65166 0.65729 0.66141 0.66658 0.67946 0.68042 0.71733 0.72922 0.73610 0.76743 0.78454 0.79515 0.81082 0.83160 0.83865 0.84826 0.86017 0.87296 0.88593 0.89304 0.92704 0.94409 0.94626 0.95847 0.96967 0.97496 0.98246 0.99451 1.01873 1.03552 1.05230 1.07020 1.07857 1.08481 1.11694 1.12200 1.13393 1.14808 1.16710 1.18388 1.22343 1.23410 1.28422 1.29693 1.33513 1.36667 1.39883 1.41516 1.43847 1.48758 1.54801 1.57745 1.63549 1.71914 1.76493 22.20622 22.41295 22.49232 22.51981 22.54140 22.55651 22.60474 22.60796 22.63728 22.65073 22.66525 22.72362 31.31893 31.34762 31.43166 31.49128 41.43771 41.44501 41.47804 41.53124 41.56024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.435154 -0.184993 -0.266298 -0.209903 -0.204629 -0.424329 0.026243 0.025730 0.016552 -0.356006 -0.387919 -0.383779 -0.439312 -0.326623 -0.217070 0.312151 0.264178 -0.296717 -0.497212 0.446279 -0.367686 0.203645 0.199440 0.198317 0.220165 0.184799 0.217251 0.230455 0.225198 0.183467 0.217407 0.220469 0.346280 0.298975 0.336291 0.293546 0.330790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N N N C C C C C C C C C C C C -0.104364 -0.184993 -0.266298 -0.209903 -0.204629 -0.078049 0.026243 0.025730 0.016552 0.047079 0.030563 0.018271 0.016341 0.074251 0.003399 0.312151 0.264178 0.002258 -0.160921 0.446279 -0.074140 0.00000 2.79281950e+00 6.53571075e-01 1.50473916e+00 3.32275670e+02 4.00762992e+01 1.99659204e+02 5.43640210e+01 -2.44597786e+01 1.39381102e+02 -2.8283 0.0002 0.0004 0.0006 4.0584 5.5787 11.1493 19.7979 47.6597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4898 19.5917 47.6560 55.4294 59.0342 63.5861 72.2787 91.9383 115.7639 135.0660 142.5036 158.5329 162.3602 171.4413 227.1261 238.4622 272.0257 299.5802 317.3180 319.4691 332.5639 344.5111 373.5734 401.4708 441.4338 446.7262 499.6198 505.4322 516.0337 531.6784 617.1443 652.8307 654.2978 675.4390 706.7943 726.6731 736.0750 754.5908 785.0011 810.1041 821.0391 840.0782 864.9405 885.1511 898.4442 930.3477 952.1911 965.1932 991.4489 1002.0276 1011.9201 1038.1335 1054.0191 1055.0339 1063.9558 1091.9326 1097.0975 1101.4401 1137.8928 1166.3142 1168.6956 1190.4716 1213.4681 1229.4845 1233.3518 1259.9401 1282.7453 1287.8793 1296.4113 1311.5591 1312.2192 1326.4974 1342.6499 1346.9950 1360.9667 1365.3145 1382.1942 1400.1011 1447.7457 1448.7061 1463.8762 1465.3256 1475.0660 1476.4341 1486.8006 1517.3172 1577.6517 1600.8185 1625.4892 2947.1625 2959.2315 2963.5048 2967.6719 2975.5908 2980.8158 3005.4765 3027.8314 3044.4494 3063.2822 3073.5717 3179.9416 3188.9696 3201.0574 3217.9378 3560.8182 6.8968 7.4971 6.9105 1.8369 8.5095 5.9387 9.8853 3.2960 3.8987 2.1760 5.4421 5.1067 6.3518 3.0680 3.5031 5.1711 4.8722 3.3566 1.5290 4.7464 3.9584 3.6034 11.2627 5.0434 4.3903 4.5099 7.1040 3.2175 3.6797 4.0607 6.1432 7.8696 5.7716 10.6663 7.6226 5.0035 1.1100 12.5196 1.2038 1.5987 2.0069 1.8449 1.4198 4.3623 1.6010 1.8582 2.7870 1.4043 2.8949 2.1182 1.3166 3.3517 2.6709 2.5752 2.4411 2.3708 1.3605 3.6471 1.3714 3.3512 2.7199 1.3153 4.8385 1.7979 1.4726 1.2677 1.2290 1.0726 1.7794 1.3003 1.2721 1.9025 1.5850 2.8070 1.8806 3.9637 1.2548 3.2175 1.3290 2.9313 1.0813 1.0724 1.4028 1.8035 1.0969 3.8922 5.4665 6.3420 7.2328 1.0691 1.0616 1.0618 1.0639 1.0682 1.0826 1.0949 1.0980 1.1010 1.0964 1.0979 1.0896 1.0920 1.0961 1.0794 1.0662 0.0004 0.0017 0.0092 0.0033 0.0175 0.0141 0.0304 0.0164 0.0308 0.0234 0.0651 0.0756 0.0987 0.0531 0.1065 0.1733 0.2124 0.1775 0.0907 0.2854 0.2579 0.2520 0.9261 0.4789 0.5040 0.5303 1.0448 0.4843 0.5773 0.6763 1.3785 1.9761 1.4558 2.8671 2.2436 1.5567 0.3543 4.2002 0.4371 0.6181 0.7971 0.7671 0.6258 2.0137 0.7614 0.9476 1.4888 0.7708 1.6766 1.2531 0.7943 2.1283 1.7483 1.6888 1.6281 1.6655 0.9648 2.6069 1.0462 2.6858 2.1888 1.0983 4.1978 1.6013 1.3198 1.1856 1.1915 1.0482 1.7620 1.3178 1.2905 1.9724 1.6835 3.0008 2.0523 4.3533 1.4124 3.7161 1.6412 3.6247 1.3652 1.3567 1.7984 2.3162 1.4287 5.2796 8.0164 9.5755 11.2597 5.4712 5.4772 5.4942 5.5206 5.5724 5.6674 5.8270 5.9307 6.0123 6.0619 6.1107 6.4918 6.5427 6.6172 6.5857 7.9650 0.2666 1.6213 0.3668 4.2232 0.1996 1.3636 0.5425 1.7887 0.4308 1.5548 1.7166 4.8510 6.7813 4.8536 9.2940 5.3305 7.0369 6.1624 107.4692 19.2031 7.6085 17.3538 0.2371 7.5010 1.0730 4.9873 13.4475 5.2630 12.1722 1.6624 4.2763 16.8362 2.1461 11.4494 7.6088 1.4755 10.4469 10.7367 0.2211 32.6113 49.9470 34.5223 24.6753 7.9837 5.5256 9.4712 92.8204 25.1275 21.7591 24.0956 0.0871 27.6692 6.1588 19.9899 62.1632 4.8433 46.6928 60.1758 52.0772 174.8693 212.5432 28.8619 337.9976 153.0069 18.1433 9.4260 9.1198 3.8807 77.4967 10.2061 3.3699 73.2260 54.4048 131.3586 21.5230 39.5083 29.6692 21.8691 15.6141 4.7014 0.2281 1.4349 24.7161 24.1915 11.4714 125.2101 91.9753 33.3382 429.9802 50.0023 6.7171 11.6496 53.9444 65.4948 35.8889 10.7162 0.2125 67.4298 30.0332 63.4205 2.9920 19.9104 0.0732 68.8669 8.3058 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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