Gaussian 09 GINC-KIMIK2122 CBGUSER 000121764 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.18629999999985 0 1 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1605.inp" -scrdir="/scratch/" chk=000121764.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121764 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 17 15 16 9 14 8 8 10 14 14 15 28 15 17 16 10 11 12 13 18 19 20 21 22 23 24 25 26 27 17 29 1.6959 1.715 1.4312 1.366 1.2642 1.2643 1.4761 1.2978 1.3619 1.4015 1.0178 1.2913 1.3813 1.3993 1.5313 1.5311 1.5267 1.5192 1.0984 1.0964 1.0959 1.0945 1.096 1.096 1.0946 1.0949 1.0957 1.0943 1.3791 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 10 14 14 15 15 3 3 4 2 2 2 10 10 11 5 5 5 9 9 13 9 9 9 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 2 2 5 1 1 6 1 1 8 7 7 16 1 2 5 6 6 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 16 14 14 15 28 28 17 4 16 16 10 11 12 11 12 12 9 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 6 7 7 8 17 17 16 29 29 87.9451 105.1174 103.7988 128.4564 115.8171 115.7263 107.3132 120.883 119.5671 119.5499 102.0414 107.8508 108.6372 115.417 111.9633 110.3517 104.317 109.9912 106.9548 116.5713 110.4695 108.1207 110.5116 111.3767 111.8632 106.0437 108.135 108.6859 111.0825 110.804 111.4676 106.1432 108.5986 108.5583 111.9943 110.2182 110.9972 106.7489 108.7219 107.9878 117.9454 113.791 128.2607 118.028 119.233 122.739 120.3353 109.5977 130.067 115.911 118.6588 125.4303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 14 14 14 9 9 14 14 14 10 10 15 15 28 28 14 14 28 28 17 17 15 15 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 5 5 5 9 9 9 18 18 18 1 1 8 8 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 15 15 16 16 9 9 9 14 14 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 17 17 16 16 16 16 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 13 13 13 17 17 17 17 6 7 8 17 10 11 12 5 6 9 13 18 2 6 2 5 2 5 1 7 1 7 1 6 16 29 1 17 1 17 5 13 18 5 13 18 5 13 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 29 7 29 -179.9848 0.0006 -179.9846 -0.0032 22.6959 -99.2928 141.09 -12.5392 166.8878 18.8264 144.5655 -98.2466 -4.7581 175.9096 -179.3239 0.0314 0.489 179.8443 179.9541 -0.0307 0.141 -179.8438 0.0022 179.9868 -0.0048 179.9966 179.9858 0.0087 -0.0572 179.9657 -25.6169 -147.0931 88.9978 91.0236 -30.4526 -154.3617 -141.6163 96.9076 -27.0016 -57.9142 59.6871 -178.4579 -171.2234 -53.6221 68.233 60.6112 178.2125 -59.9324 -55.7018 62.0242 -176.9607 56.2239 173.9499 -65.035 -173.7455 -56.0196 64.9956 -55.0865 63.5964 -176.8096 63.3488 -177.9683 -58.3743 -171.5458 -52.8629 66.7311 0.0053 -179.9962 179.9844 -0.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7221 LenP2D= 23446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.65D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00354 0.00403 0.00456 0.00528 0.01702 0.01807 0.01914 0.01926 0.01979 0.02063 0.02237 0.02457 0.02539 0.03278 0.03693 0.04271 0.04642 0.05504 0.05528 0.05550 0.05669 0.05701 0.05847 0.06390 0.07701 0.09687 0.10104 0.12693 0.14641 0.15268 0.15850 0.16000 0.16000 0.16001 0.16004 0.16018 0.16052 0.16114 0.16231 0.16447 0.16998 0.17873 0.20486 0.22100 0.23810 0.24593 0.24727 0.25070 0.25624 0.26435 0.27650 0.28452 0.29600 0.30281 0.30478 0.32012 0.33917 0.34042 0.34121 0.34142 0.34155 0.34191 0.34278 0.34294 0.34342 0.34450 0.35713 0.35963 0.37746 0.43283 0.44714 0.44892 0.46309 0.48997 0.49187 0.54110 0.63113 0.65752 0.78007 0.80052 RFO step: Lambda=-3.52827583D-08. 1 2 0.00039452 0.00000010 0.00000008 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 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 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 3.51898 3.42483 2.90467 2.67702 2.45124 2.45675 2.85210 2.45419 2.65255 2.60246 1.93299 2.51769 2.61345 2.70710 2.99694 2.90181 2.89156 2.89979 2.09770 2.08540 2.08622 2.08687 2.08528 2.08556 2.08938 2.08397 2.08426 2.08905 2.63042 2.06017 1.48322 1.81534 1.84045 2.23056 1.98470 2.06790 1.94296 2.17869 2.05267 2.05183 1.76880 1.84538 1.86967 2.00399 1.97830 1.97442 1.84729 1.93691 1.86063 2.03190 1.88779 1.89164 1.91568 1.94200 1.93369 1.89179 1.88974 1.88962 1.93371 1.94024 1.91721 1.89366 1.89123 1.88643 1.94988 1.90308 1.93889 1.88046 1.90046 1.88921 2.09049 1.91886 2.27383 2.05658 2.01612 2.21049 2.11071 1.95416 2.21831 2.02832 2.09514 2.15973 3.14041 -0.00077 -3.14000 0.00066 0.28397 -1.81195 2.36088 -0.16237 2.97829 0.24401 2.46346 -1.76326 -0.05603 3.08671 3.03429 -0.10837 -0.09847 3.04206 3.12080 -0.02127 -0.03000 3.11112 0.00065 -3.14048 -0.00010 3.14044 -3.14051 0.00216 0.00134 -3.13918 -0.32305 -2.48401 1.66554 1.65652 -0.50443 -2.63807 -2.32037 1.80187 -0.33177 -1.03591 1.05801 -3.12200 -2.97010 -0.87619 1.22699 1.00494 3.09885 -1.08115 -0.99088 1.11625 -3.07983 0.94518 3.05231 -1.14377 -3.01738 -0.91025 1.17686 -1.06661 1.00993 3.09058 1.04744 3.12399 -1.07855 -3.10412 -1.02757 1.05307 -0.00050 -3.14099 3.14010 -0.00040 -0.00005 -0.00001 0.00006 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -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 0.00002 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00026 0.00008 0.00002 0.00017 0.00000 -0.00002 -0.00005 -0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00015 -0.00014 -0.00003 -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 0.00004 -0.00010 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 0.00010 0.00005 0.00004 -0.00009 -0.00009 -0.00008 0.00017 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00005 0.00034 0.00030 0.00033 -0.00018 -0.00023 0.00031 0.00034 0.00029 -0.00008 -0.00001 -0.00010 -0.00016 -0.00013 -0.00020 -0.00011 -0.00016 -0.00007 -0.00012 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00040 -0.00039 -0.00042 -0.00039 -0.00038 -0.00041 -0.00037 -0.00036 -0.00039 0.00013 0.00009 0.00013 0.00011 0.00007 0.00011 0.00009 0.00005 0.00009 0.00025 0.00019 0.00023 0.00024 0.00018 0.00022 0.00028 0.00022 0.00026 -0.00018 -0.00020 -0.00020 -0.00019 -0.00021 -0.00021 -0.00013 -0.00015 -0.00015 0.00004 0.00002 0.00002 -0.00001 -0.00006 -0.00002 0.00014 0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00008 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00006 -0.00005 -0.00001 -0.00004 -0.00003 0.00003 -0.00004 0.00005 0.00002 0.00004 0.00002 0.00008 -0.00005 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00007 0.00004 0.00005 0.00017 0.00024 0.00022 -0.00018 -0.00001 0.00005 0.00002 0.00004 0.00010 -0.00011 -0.00059 -0.00040 -0.00052 -0.00033 -0.00023 -0.00013 -0.00030 -0.00020 0.00008 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00013 -0.00015 -0.00005 -0.00021 -0.00022 -0.00012 -0.00016 -0.00018 -0.00008 0.00009 0.00013 0.00010 0.00018 0.00022 0.00019 0.00012 0.00016 0.00013 0.00016 0.00017 0.00018 0.00015 0.00016 0.00017 0.00016 0.00017 0.00019 0.00001 0.00000 0.00001 0.00004 0.00002 0.00003 -0.00008 -0.00009 -0.00008 -0.00002 -0.00003 -0.00001 -0.00002 -0.00033 0.00005 0.00016 0.00019 0.00005 -0.00002 -0.00008 -0.00003 -0.00007 0.00004 0.00000 -0.00007 -0.00005 -0.00015 -0.00022 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00013 0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00000 0.00008 0.00001 0.00007 -0.00008 -0.00008 -0.00006 0.00014 -0.00004 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00051 0.00054 0.00054 -0.00035 -0.00024 0.00036 0.00035 0.00033 0.00002 -0.00012 -0.00069 -0.00057 -0.00065 -0.00053 -0.00034 -0.00028 -0.00038 -0.00032 0.00005 0.00000 -0.00005 -0.00001 0.00004 0.00006 -0.00002 0.00000 -0.00054 -0.00054 -0.00047 -0.00060 -0.00061 -0.00053 -0.00054 -0.00055 -0.00047 0.00022 0.00022 0.00023 0.00029 0.00029 0.00030 0.00021 0.00021 0.00022 0.00041 0.00036 0.00041 0.00039 0.00034 0.00039 0.00044 0.00040 0.00044 -0.00017 -0.00020 -0.00019 -0.00016 -0.00019 -0.00017 -0.00021 -0.00024 -0.00023 0.00002 -0.00001 0.00001 -0.00003 3.51865 3.42488 2.90483 2.67721 2.45128 2.45673 2.85202 2.45416 2.65247 2.60249 1.93298 2.51763 2.61339 2.70695 2.99672 2.90176 2.89158 2.89981 2.09772 2.08541 2.08623 2.08688 2.08529 2.08555 2.08938 2.08398 2.08426 2.08904 2.63044 2.06017 1.48325 1.81522 1.84047 2.23052 1.98474 2.06789 1.94296 2.17870 2.05261 2.05187 1.76877 1.84534 1.86967 2.00399 1.97835 1.97443 1.84730 1.93691 1.86069 2.03189 1.88779 1.89159 1.91567 1.94204 1.93370 1.89177 1.88973 1.88959 1.93367 1.94026 1.91723 1.89364 1.89124 1.88645 1.94990 1.90303 1.93891 1.88045 1.90045 1.88924 2.09040 1.91887 2.27392 2.05659 2.01619 2.21041 2.11063 1.95410 2.21845 2.02828 2.09515 2.15976 3.14043 -0.00080 -3.13999 0.00067 0.28448 -1.81141 2.36143 -0.16273 2.97804 0.24437 2.46382 -1.76294 -0.05602 3.08659 3.03359 -0.10893 -0.09912 3.04153 3.12046 -0.02155 -0.03038 3.11080 0.00070 -3.14048 -0.00015 3.14043 -3.14046 0.00222 0.00132 -3.13918 -0.32359 -2.48455 1.66507 1.65592 -0.50504 -2.63861 -2.32090 1.80132 -0.33224 -1.03568 1.05823 -3.12177 -2.96981 -0.87590 1.22729 1.00515 3.09907 -1.08093 -0.99047 1.11661 -3.07942 0.94557 3.05265 -1.14338 -3.01694 -0.90985 1.17730 -1.06678 1.00974 3.09039 1.04728 3.12380 -1.07873 -3.10433 -1.02781 1.05284 -0.00047 -3.14101 3.14011 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.001666 0.000395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.210264e-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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 17 15 16 9 14 8 8 10 14 14 15 28 15 17 16 10 11 12 13 18 19 20 21 22 23 24 25 26 27 17 29 1.8622 1.8123 1.5371 1.4166 1.2971 1.3001 1.5093 1.2987 1.4037 1.3772 1.0229 1.3323 1.383 1.4325 1.5859 1.5356 1.5301 1.5345 1.1101 1.1035 1.104 1.1043 1.1035 1.1036 1.1057 1.1028 1.1029 1.1055 1.392 1.0902 -DE/DX = -0.0001|-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 = -0.0001|-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 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 15 9 10 14 14 15 15 3 3 4 2 2 2 10 10 11 5 5 5 9 9 13 9 9 9 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 2 2 5 1 1 6 1 1 8 7 7 16 1 2 5 6 6 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 16 14 14 15 28 28 17 4 16 16 10 11 12 11 12 12 9 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 6 7 7 8 17 17 16 29 29 84.9824 104.0114 105.4497 127.8015 113.715 118.4817 111.3232 124.8298 117.6091 117.5611 101.3451 105.7323 107.124 114.8204 113.3482 113.1258 105.8417 110.9766 106.6065 116.4192 108.1625 108.3829 109.7601 111.2681 110.7922 108.3915 108.274 108.2671 110.7934 111.1675 109.8479 108.4987 108.3597 108.0845 111.7197 109.0383 111.0903 107.7423 108.8883 108.244 119.7762 109.9427 130.2811 117.8331 115.5152 126.6516 120.9349 111.9652 127.0998 116.2139 120.0428 123.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 14 14 14 9 9 14 14 14 10 10 15 15 28 28 14 14 28 28 17 17 15 15 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 5 5 5 9 9 9 18 18 18 1 1 8 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 15 15 16 16 9 9 9 14 14 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 17 17 16 16 16 16 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 13 13 13 17 17 17 6 7 8 17 10 11 12 5 6 9 13 18 2 6 2 5 2 5 1 7 1 7 1 6 16 29 1 17 1 17 5 13 18 5 13 18 5 13 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 29 7 179.9322 -0.0439 -179.909 0.038 16.2705 -103.817 135.2687 -9.3032 170.6433 13.9807 141.1461 -101.0276 -3.2104 176.8555 173.8518 -6.2091 -5.6418 174.2973 178.8085 -1.2184 -1.719 178.2541 0.0372 -179.9364 -0.0056 179.934 -179.9378 0.1238 0.0767 -179.8617 -18.5096 -142.3231 95.4283 94.9115 -28.9019 -151.1505 -132.9472 103.2394 -19.0092 -59.353 60.6193 -178.8775 -170.1744 -50.2021 70.3011 57.5789 177.5512 -61.9456 -56.7733 63.9562 -176.4613 54.1548 174.8843 -65.5332 -172.883 -52.1535 67.429 -61.1125 57.8649 177.077 60.0139 178.9913 -61.7966 -177.8531 -58.8757 60.3364 -0.0286 -179.9657 179.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.18629999999985 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897720 0.000000 3.873298 8.272405 0.000000 2.913860 7.805048 2.199369 0.000000 4.710580 2.282976 7.193109 7.341590 0.000000 2.659661 2.285149 6.022992 5.542179 2.393348 0.000000 2.585006 4.283943 4.267249 4.622141 2.925990 2.364106 0.000000 2.706101 7.358662 1.264171 1.264268 6.561985 5.076032 3.696648 0.000000 6.124785 1.431169 9.234362 8.992608 2.375187 3.471857 5.048948 8.428623 0.000000 6.058576 2.303809 8.665205 8.772944 1.476057 3.531642 4.399129 8.026819 1.531303 0.000000 6.640022 2.395012 9.718701 9.445265 3.247916 4.149529 5.668517 8.913708 1.531139 2.588808 0.000000 7.253700 2.403266 10.486549 10.148487 3.648678 4.623459 6.329759 9.645272 1.526728 2.534677 2.510231 0.000000 7.094201 3.646380 9.301928 9.661409 2.453595 4.721489 5.131808 8.806781 2.595040 1.519237 2.957146 3.471714 0.000000 3.980667 1.366043 7.051178 6.811620 1.297800 1.361918 2.946894 6.225195 2.221274 2.185596 3.094680 3.460957 3.445572 0.000000 1.695869 3.642009 4.633165 4.353110 3.038190 1.401485 1.291281 3.741382 4.696279 4.432703 5.307392 5.912713 5.425785 2.488594 0.000000 1.714961 6.006368 2.302556 2.302438 5.167716 3.737086 2.339826 1.399261 7.042483 6.630104 7.564394 8.270516 7.438939 4.839213 2.368226 0.000000 2.535674 5.599857 2.911104 3.621604 4.293791 3.505830 1.381298 2.518763 6.422444 5.762927 6.983551 7.698399 6.411735 4.292476 2.153369 1.379114 0.000000 6.454656 2.805228 8.983555 9.125688 2.081040 4.000826 4.787546 8.371176 2.174322 1.098367 3.486469 2.578695 2.133654 2.739884 4.856652 6.992189 6.112072 0.000000 6.829793 2.639229 10.148935 9.647410 4.071440 4.447915 6.256223 9.249422 2.173224 3.520328 1.096393 2.764974 4.040888 3.607221 5.693549 7.942215 7.531719 4.318824 0.000000 6.104223 2.665963 8.993607 8.794357 3.038408 3.818538 5.083882 8.231620 2.183682 2.824332 1.095854 3.474122 3.031093 2.936390 4.795181 6.915612 6.326221 3.876225 1.751308 0.000000 7.649817 3.362474 10.568408 10.422325 3.884987 5.149492 6.470268 9.829670 2.188702 2.939685 1.094491 2.779054 2.814152 4.003586 6.248500 8.473059 7.787971 3.756497 1.773978 1.779700 0.000000 7.171704 2.641658 10.356370 10.020354 3.750223 4.631262 6.277488 9.522601 2.176204 2.768814 3.470543 1.095981 3.906470 3.553408 5.865953 8.168199 7.612274 2.396883 3.743067 4.325459 3.812442 0.000000 7.491849 2.686626 10.947986 10.403847 4.427352 4.948515 6.912009 10.019955 2.172691 3.486238 2.731573 1.095955 4.421413 3.969351 6.318707 8.678539 8.253572 3.626636 2.531419 3.742413 3.078243 1.752205 0.000000 8.190228 3.364910 11.271006 11.065704 4.198108 5.535541 7.042204 10.494126 2.179987 2.843184 2.813020 1.094628 3.325075 4.280838 6.764283 9.103701 8.422122 2.829189 3.190040 3.821072 2.638479 1.778942 1.778472 0.000000 6.975996 3.857771 9.108937 9.473378 2.695711 4.734344 5.062557 8.625744 2.914359 2.180129 2.752740 4.037523 1.094940 3.584719 5.362450 7.288444 6.285786 3.061719 3.832950 2.489390 2.597738 4.645186 4.834185 3.950195 0.000000 7.291172 4.404745 9.092831 9.683685 2.735881 5.121675 5.067498 8.729852 3.524037 2.158540 4.024843 4.340130 1.095723 3.943201 5.597408 7.402347 6.247107 2.422068 5.109461 3.991068 3.898813 4.578459 5.355705 4.178263 1.758120 0.000000 8.064246 4.157394 10.386371 10.696146 3.410987 5.588755 6.192918 9.869386 2.862342 2.167278 3.100997 3.304556 1.094329 4.256829 6.413515 8.492732 7.489781 2.523244 4.109022 3.453472 2.615320 3.823093 4.234937 2.820468 1.779227 1.771652 0.000000 2.703157 2.379780 6.430686 5.596969 3.248274 1.017830 3.236093 5.356822 3.754204 4.167594 4.348173 4.731764 5.436126 2.024396 2.058768 4.133616 4.204396 4.611199 4.395223 4.115474 5.416174 4.742663 4.835147 5.734699 5.440783 5.952113 6.205718 0.000000 3.592212 6.400099 2.824124 4.150541 4.806053 4.443916 2.124576 2.913427 7.072663 6.229225 7.621895 8.359540 6.684861 5.049767 3.159698 2.191905 1.082445 6.538920 8.266193 6.934718 8.333206 8.268812 9.002079 8.995381 6.551833 6.356863 7.771876 5.217837 0.000000 1.4247590 0.1676119 0.1557033 -14.08512 -14.03459 -13.98709 -10.03262 -10.03219 -9.99873 -9.97911 -9.97816 -9.93678 -9.90031 -9.89849 -9.88848 -7.77310 -5.79465 -5.78954 -5.78355 -1.14361 -1.05316 -0.97855 -0.97073 -0.91128 -0.85062 -0.82543 -0.77283 -0.74919 -0.68777 -0.67868 -0.64719 -0.63831 -0.58183 -0.57011 -0.54686 -0.52729 -0.50753 -0.49673 -0.49376 -0.47879 -0.46112 -0.44079 -0.43875 -0.43298 -0.42686 -0.40930 -0.39208 -0.37329 -0.37217 -0.36701 -0.36092 -0.34946 -0.34161 -0.33498 -0.32353 -0.30544 -0.30205 -0.29616 -0.27753 -0.26716 -0.25792 -0.24535 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|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 0.74104 1.22734 0.97780 1.00596 1.10478 0.79956 1.79160 1.79973 1.80730 0.21074 0.20910 0.20842 0.62699 0.73773 0.82690 0.22743 0.45536 0.79811 1.13227 0.85937 0.94289 0.89476 0.98580 1.17682 1.30611 0.15771 0.36173 0.46858 1.13271 0.85886 0.98740 0.92788 1.21205 1.03754 1.05961 0.36486 0.25797 0.36681 1.13270 0.85887 0.98622 0.92799 1.27823 0.97673 1.05701 0.40095 0.22421 0.37252 1.15982 0.83022 0.88820 0.77512 0.96299 1.02826 0.91763 0.07540 0.14011 0.26468 1.15901 0.83128 0.82219 0.68933 0.96306 1.00553 1.19633 0.05338 0.15241 0.45054 1.15976 0.83024 0.89694 0.73029 1.03502 1.01831 0.88775 0.07012 0.02419 0.26679 1.15950 0.83058 0.89502 0.57332 1.00682 0.96877 0.99901 0.14032 0.03152 0.29372 1.17443 0.81384 0.75289 0.42994 0.78074 0.83923 0.91369 -0.04572 0.02151 -0.03203 1.17431 0.81399 0.73724 0.57868 0.79525 0.89144 0.93914 0.02576 0.07708 0.21877 1.17419 0.81424 0.72619 0.69006 0.93094 0.93580 0.86846 0.22750 0.22751 0.13178 1.17420 0.81425 0.72729 0.69423 0.89882 0.92564 0.91006 0.17842 0.22071 0.20021 1.17420 0.81430 0.72826 0.67631 0.91828 0.89364 0.92125 0.20938 0.17112 0.20828 1.17431 0.81416 0.79203 0.17427 0.82001 0.88520 0.86333 -0.00923 0.15253 0.16732 1.17427 0.81413 0.78507 0.40373 0.87463 0.90825 0.85567 0.04521 0.11470 0.23695 1.17416 0.81412 0.76076 0.44836 0.83037 0.89507 0.95226 -0.02693 -0.00833 0.28828 1.17439 0.81410 0.77535 0.44667 0.85251 0.98162 0.76449 0.15421 0.11894 0.17289 0.52032 0.22735 0.51184 0.25567 0.51327 0.25380 0.51259 0.25971 0.51270 0.25635 0.51276 0.25666 0.51241 0.26597 0.51372 0.25266 0.51173 0.24404 0.51529 0.28022 0.49004 0.16307 0.50872 0.18707 -7.3859 1.8873 -0.1663 7.6250 -127.4924 -107.1249 -104.3852 -1.7819 1.5760 0.0663 -14.4916 5.8760 8.6156 -1.7819 1.5760 0.0663 -314.4667 -20.6958 5.9591 -7.5784 -26.0893 8.5426 2.8631 -7.3783 1.5450 2.6600 -8587.4391 -826.8169 -293.0786 -79.7727 25.3490 -97.8908 -8.1327 -21.9237 -0.2288 -1454.9765 -1247.1374 -196.1021 -2.5668 0.7073 -24.2468 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 0 244.18629999999985 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023558 0.000000 4.013066 8.393045 0.000000 2.992848 7.991849 2.301958 0.000000 4.926601 2.349623 7.302449 7.550154 0.000000 2.785486 2.309445 6.124417 5.709267 2.452368 0.000000 2.716624 4.394052 4.242060 4.681266 3.065181 2.421193 0.000000 2.829490 7.522875 1.297140 1.300056 6.740106 5.217935 3.728226 0.000000 6.385263 1.537085 9.462189 9.300702 2.469778 3.604193 5.277654 8.711395 0.000000 6.302480 2.415950 8.800289 9.018317 1.509268 3.630002 4.563493 8.236763 1.585912 0.000000 6.946738 2.449607 10.091136 9.843444 3.373423 4.303735 6.020977 9.311991 1.535572 2.630140 0.000000 7.402147 2.467593 10.569306 10.334859 3.693752 4.677162 6.424178 9.794004 1.530149 2.603833 2.558319 0.000000 7.351551 3.748112 9.484167 9.923361 2.508141 4.814896 5.363787 9.051494 2.652432 1.534505 2.994091 3.607298 0.000000 4.152937 1.416618 7.152248 7.005232 1.298701 1.403667 3.033180 6.385090 2.328912 2.238039 3.212122 3.509275 3.492169 0.000000 1.862161 3.646495 4.753936 4.526251 3.091009 1.377161 1.332306 3.899001 4.819812 4.513993 5.507295 5.924470 5.537432 2.497303 0.000000 1.812340 6.122844 2.336034 2.337891 5.320729 3.827099 2.356024 1.432538 7.284033 6.813279 7.914705 8.379180 7.665184 4.957246 2.482314 0.000000 2.666333 5.710355 2.873587 3.657610 4.432759 3.576095 1.382977 2.528901 6.654666 5.927690 7.353298 7.787617 6.649325 4.385467 2.242247 1.391959 0.000000 6.714905 2.945598 9.067542 9.364379 2.113704 4.125578 4.897182 8.552985 2.201103 1.110055 3.502661 2.593730 2.159006 2.815600 4.933063 7.149452 6.220971 0.000000 7.116368 2.666209 10.537661 10.053737 4.188721 4.595187 6.595008 9.655445 2.172927 3.567076 1.103547 2.791052 4.087465 3.723007 5.885220 8.289290 7.893341 4.340338 0.000000 6.458618 2.699900 9.449509 9.251656 3.159787 3.991166 5.510365 8.701401 2.192394 2.829079 1.103980 3.516773 2.995722 3.049214 5.051205 7.337471 6.779375 3.878690 1.790350 0.000000 7.975691 3.435855 10.960329 10.838231 4.016944 5.311022 6.843738 10.247379 2.186650 2.976778 1.104324 2.841321 2.864049 4.122459 6.461594 8.844526 8.183414 3.747731 1.789304 1.789577 0.000000 7.223340 2.683168 10.276668 10.081322 3.724543 4.611855 6.221012 9.527310 2.181252 2.815966 3.510727 1.103484 4.028811 3.538442 5.766648 8.137256 7.541786 2.414820 3.769598 4.350627 3.871111 0.000000 7.646403 2.749506 11.075218 10.621641 4.494233 5.023204 7.033992 10.203313 2.186076 3.564206 2.771252 1.103629 4.545009 4.045063 6.354079 8.813917 8.371858 3.664575 2.549320 3.788743 3.124023 1.791220 0.000000 8.369668 3.442326 11.375230 11.276196 4.249838 5.607733 7.168592 10.668195 2.170864 2.892893 2.870834 1.105653 3.472249 4.337218 6.802832 9.242243 8.544243 2.787141 3.232259 3.873611 2.712969 1.791297 1.788304 0.000000 7.262040 3.905327 9.425243 9.803798 2.793823 4.829777 5.414450 8.969480 2.936920 2.196208 2.748511 4.132253 1.102789 3.629157 5.531869 7.608650 6.656996 3.093958 3.833352 2.411163 2.622439 4.726440 4.909091 4.071584 0.000000 7.485555 4.486381 9.163070 9.852272 2.727106 5.157728 5.203749 8.874434 3.581192 2.162256 4.060161 4.481925 1.102941 3.937135 5.638404 7.538809 6.388697 2.469501 5.152762 3.945726 3.958787 4.709326 5.487373 4.341189 1.781552 0.000000 8.342566 4.307298 10.564308 10.975524 3.473730 5.714698 6.418842 10.120998 2.941945 2.190344 3.174206 3.492877 1.105475 4.338564 6.538796 8.724849 7.718904 2.511429 4.200777 3.453162 2.691513 4.000573 4.413117 3.024094 1.796531 1.789407 0.000000 2.834998 2.334556 6.599468 5.825476 3.279138 1.022894 3.308941 5.556408 3.819451 4.228166 4.394489 4.743984 5.472099 2.042429 2.070369 4.263475 4.303420 4.727983 4.434312 4.167661 5.472114 4.721180 4.863408 5.760722 5.441223 5.951675 6.282547 0.000000 3.721846 6.533550 2.703582 4.143779 4.964556 4.527141 2.147282 2.871366 7.328759 6.412320 8.041508 8.463186 6.968506 5.155141 3.255340 2.193615 1.090196 6.642348 8.675245 7.446863 8.787703 8.194543 9.135344 9.135845 7.004963 6.542061 8.035045 5.325351 0.000000 1.3316272 0.1589382 0.1474835 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7150 LenP2D= 23079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.96D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1191.14669016473 -1191.17272913869 -0.026038973957 -1188.56100873299 2.611720405700 -1191.19908412842 -2.638075395433 -1191.06876836645 0.130315761973 -1191.64284943713 -0.574081070684 -1191.66593983806 -0.023090400930 -1191.68097493145 -0.015035093387 -1191.68276188596 -0.001786954508 -1191.68315878483 -0.000396898873 -1191.68319494283 -0.000036158006 -1191.68320177552 -0.000006832687 -1191.68324507741 -0.000043301884 -1191.68323482261 0.000010254793 -1191.68324600766 -0.000011185048 -1191.68324610909 -0.000000101431 -1191.68324647363 -0.000000364540 -1191.68324651543 -0.000000041799 -1191.68324651666 -0.000000001229 -1191.68324651683 -0.000000000170 -1191.68324651686 -0.000000000032 -1191.68324651686 -0.000000000002 -1191.68324652 22 1.188780046540e+03 -5.451051531396e+03 1.745039474354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90582129e+00 7.42532928e-01 -6.54277115e-02 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025969394 0.081823840 -0.004908099 0.014683019 0.052337896 0.005274939 0.011254774 -0.043861246 0.001601447 0.006381533 0.048482423 -0.002553367 0.015534280 -0.007540747 0.003168438 0.034560010 0.018734793 -0.002100537 0.019084893 -0.049588788 0.001347113 0.008301464 -0.009073391 -0.000065550 -0.053169000 -0.004483948 -0.003099550 -0.002461210 -0.023609274 -0.004993507 0.003842825 0.000777501 -0.004975754 0.001343799 0.006988001 0.003297516 -0.003558758 -0.004590187 -0.001329805 0.012865158 -0.033599164 -0.000083893 -0.084966551 0.022260748 0.003594977 0.003912517 -0.023181301 0.000973889 0.001132528 -0.027333503 0.001256858 -0.003569455 0.001390795 0.007624338 -0.002294434 0.005664129 0.001681713 0.004267987 -0.004952226 -0.003203111 -0.003905477 -0.003284244 -0.000652883 0.002029570 -0.002487993 0.005713288 -0.002896293 0.004665752 -0.003581059 -0.004036562 -0.003877915 -0.001481564 0.001332107 0.001563624 -0.005040442 0.002117709 -0.003252142 0.003150523 -0.007860499 -0.000992716 0.000328875 -0.004322031 0.004895325 -0.000952574 0.004426704 -0.003876043 0.000007780 0.084966551 0.019791173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.71859048965 -1191.71862124936 -0.000030759709 -1191.71862109499 0.000000154368 -1191.71862105854 0.000000036453 -1191.71862132219 -0.000000263648 -1191.71862169324 -0.000000371049 -1191.71862174359 -0.000000050352 -1191.71862174409 -0.000000000501 -1191.71862174416 -0.000000000071 -1191.71862174415 0.000000000013 -1191.71862174 10 1.187217336196e+03 -5.379085453698e+03 1.710260932940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 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 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 -88.159007 -18.813875 -18.797739 -18.797529 -14.216034 -14.094486 -14.037816 -14.003421 -10.042905 -10.040206 -9.999190 -9.990649 -9.979317 -9.953587 -9.910517 -9.908149 -9.900103 -7.759739 -5.781755 -5.777858 -5.770283 -1.106719 -1.014048 -0.950807 -0.948777 -0.897405 -0.848292 -0.790200 -0.760031 -0.728328 -0.683257 -0.675119 -0.649563 -0.631469 -0.583748 -0.561681 -0.535202 -0.518195 -0.499419 -0.488136 -0.472149 -0.463911 -0.451613 -0.435670 -0.430808 -0.428328 -0.421289 -0.402040 -0.395789 -0.374251 -0.369246 -0.365194 -0.357119 -0.354582 -0.346284 -0.341608 -0.328000 -0.306333 -0.304264 -0.283940 -0.271077 -0.263233 -0.251341 -0.239685 -0.238267 -0.228840 -0.219323 -0.141398 -0.072658 -0.064195 -0.021173 -0.008158 0.006985 0.021381 0.053302 0.059797 0.075655 0.083472 0.089689 0.104451 0.107946 0.113039 0.120904 0.122402 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31.325425 31.423652 31.480433 31.526516 41.449129 41.524042 41.551567 191.710011 121.095855 29.116351 29.117181 29.117140 22.047229 22.044759 22.045833 22.046448 15.956530 15.956386 15.953862 15.960720 15.954964 15.958142 15.955606 15.955524 15.956342 18.393232 17.455352 17.460219 17.472541 2.475490 2.251442 2.802647 1.952202 2.016083 2.142001 2.139774 1.595983 2.142675 1.489526 2.077682 1.349623 1.756488 1.645848 1.670192 1.800551 1.776495 2.097841 1.907893 1.652096 1.881458 1.231643 2.154023 1.689754 1.317776 1.527460 1.313667 1.590487 1.138486 1.273630 1.929655 1.366687 1.087058 1.456362 1.169899 1.272845 1.683025 1.675635 1.805240 2.097412 2.450432 2.266719 2.002698 2.400658 2.177028 1.886182 2.386505 2.196718 2.094897 2.049925 2.895565 2.149216 2.154814 1.910908 1.295112 3.281881 1.217056 1.282199 1.452297 1.379362 1.392137 1.911581 1.619941 1.821531 1.390725 1.553940 1.015392 1.308705 1.307135 1.498862 2.090377 1.157567 1.220470 2.107139 1.552812 2.052879 1.869663 1.369640 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2017-08-27T22:57:16.000+02:00 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 S O O O N N N N C C C C C C C C C H H H H H H H H H H H H 0.444110 -0.286038 -0.205687 -0.215424 -0.042432 -0.323056 0.080579 0.101409 0.351484 -0.251664 -0.726689 -0.743816 -0.715006 0.166065 -0.212606 -0.128118 -0.255158 0.252331 0.232493 0.232933 0.227704 0.230944 0.230575 0.221617 0.233621 0.244236 0.204491 0.346891 0.304211 0.00000 -14.09449 -14.03782 -14.00342 -10.04290 -10.04021 -9.99919 -9.99065 -9.97932 -9.95359 -9.91052 -9.90815 -9.90010 -7.75974 -5.78176 -5.77786 -5.77028 -1.10672 -1.01405 -0.95081 -0.94878 -0.89740 -0.84829 -0.79020 -0.76003 -0.72833 -0.68326 -0.67512 -0.64956 -0.63147 -0.58375 -0.56168 -0.53520 -0.51820 -0.49942 -0.48814 -0.47215 -0.46391 -0.45161 -0.43567 -0.43081 -0.42833 -0.42129 -0.40204 -0.39579 -0.37425 -0.36925 -0.36519 -0.35712 -0.35458 -0.34628 -0.34161 -0.32800 -0.30633 -0.30426 -0.28394 -0.27108 -0.26323 -0.25134 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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 -88.15901 -18.81388 -18.79774 -18.79753 -14.21603 -14.09449 -14.03782 -14.00342 -10.04290 -10.04021 -9.99919 -9.99065 -9.97932 -9.95359 -9.91052 -9.90815 -9.90010 -7.75974 -5.78176 -5.77786 -5.77028 -1.10672 -1.01405 -0.95081 -0.94878 -0.89740 -0.84829 -0.79020 -0.76003 -0.72833 -0.68326 -0.67512 -0.64956 -0.63147 -0.58375 -0.56168 -0.53520 -0.51820 -0.49942 -0.48814 -0.47215 -0.46391 -0.45161 -0.43567 -0.43081 -0.42833 -0.42129 -0.40204 -0.39579 -0.37425 -0.36925 -0.36519 -0.35712 -0.35458 -0.34628 -0.34161 -0.32800 -0.30633 -0.30426 -0.28394 -0.27108 -0.26323 -0.25134 -0.23969 -0.23827 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|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 0.74112 1.22723 0.97938 1.00544 1.10791 0.83777 1.78979 1.79645 1.80754 0.21161 0.21045 0.20916 0.59453 0.68284 0.81856 0.30942 0.50645 0.84409 1.13246 0.85922 0.95203 0.92318 0.96072 1.13108 1.30248 0.20569 0.37322 0.48807 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-0.000017505 0.000074389 -0.000037729 0.000010421 0.000033617 0.000000682 -0.000000678 -0.000019880 -0.000019344 0.000012233 -0.000010148 0.000004111 0.000007497 0.000002365 0.000000616 -0.000008558 0.000001679 -0.000008167 -0.000009226 -0.000000340 -0.000004310 -0.000003075 0.000004245 0.000009850 -0.000002845 0.000000696 0.000005981 -0.000008484 0.000001528 0.000003141 -0.000003791 -0.000000606 -0.000002514 0.000000593 0.000004366 0.000002070 0.000011276 -0.000001479 0.000002597 0.000004051 0.000009648 -0.000002227 -0.000009999 -0.000005973 -0.000000909 0.000008743 244.18629999999985 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000121764 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18629999999985 0 1 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21724.inp" -scrdir="/scratch/" chk=000121764-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121764 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000041 0.135943 0.031552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.104541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.8885548378 202 468 202 67 67 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 29 29 29 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 0 244.18629999999985 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023558 0.000000 4.013066 8.393046 0.000000 2.992848 7.991850 2.301958 0.000000 4.926601 2.349623 7.302449 7.550154 0.000000 2.785487 2.309445 6.124417 5.709267 2.452368 0.000000 2.716624 4.394053 4.242060 4.681266 3.065181 2.421193 0.000000 2.829489 7.522875 1.297140 1.300056 6.740105 5.217936 3.728226 0.000000 6.385263 1.537085 9.462190 9.300703 2.469778 3.604193 5.277655 8.711395 0.000000 6.302480 2.415950 8.800289 9.018317 1.509268 3.630001 4.563493 8.236762 1.585912 0.000000 6.946738 2.449607 10.091136 9.843444 3.373423 4.303734 6.020976 9.311991 1.535571 2.630140 0.000000 7.402147 2.467593 10.569306 10.334859 3.693752 4.677161 6.424178 9.794004 1.530149 2.603833 2.558319 0.000000 7.351551 3.748113 9.484168 9.923361 2.508141 4.814895 5.363787 9.051493 2.652433 1.534505 2.994092 3.607298 0.000000 4.152938 1.416618 7.152248 7.005232 1.298701 1.403667 3.033180 6.385090 2.328911 2.238039 3.212122 3.509275 3.492169 0.000000 1.862162 3.646495 4.753937 4.526251 3.091008 1.377161 1.332306 3.899001 4.819812 4.513992 5.507295 5.924470 5.537431 2.497304 0.000000 1.812340 6.122844 2.336035 2.337892 5.320729 3.827099 2.356023 1.432538 7.284033 6.813278 7.914705 8.379180 7.665184 4.957246 2.482313 0.000000 2.666332 5.710355 2.873588 3.657610 4.432759 3.576095 1.382976 2.528902 6.654666 5.927689 7.353297 7.787616 6.649325 4.385467 2.242246 1.391958 0.000000 6.714906 2.945598 9.067543 9.364380 2.113704 4.125578 4.897183 8.552986 2.201103 1.110056 3.502661 2.593730 2.159006 2.815600 4.933063 7.149452 6.220971 0.000000 7.116368 2.666209 10.537661 10.053737 4.188721 4.595186 6.595008 9.655445 2.172926 3.567075 1.103547 2.791052 4.087466 3.723007 5.885220 8.289289 7.893340 4.340338 0.000000 6.458618 2.699900 9.449509 9.251656 3.159787 3.991165 5.510365 8.701401 2.192394 2.829078 1.103980 3.516774 2.995723 3.049214 5.051205 7.337471 6.779375 3.878691 1.790350 0.000000 7.975691 3.435855 10.960330 10.838232 4.016944 5.311021 6.843738 10.247379 2.186650 2.976778 1.104325 2.841321 2.864050 4.122459 6.461594 8.844526 8.183414 3.747731 1.789304 1.789577 0.000000 7.223341 2.683168 10.276668 10.081322 3.724543 4.611855 6.221012 9.527310 2.181253 2.815966 3.510727 1.103483 4.028811 3.538441 5.766648 8.137255 7.541785 2.414820 3.769598 4.350627 3.871111 0.000000 7.646403 2.749505 11.075218 10.621641 4.494232 5.023204 7.033991 10.203313 2.186076 3.564206 2.771252 1.103630 4.545010 4.045062 6.354079 8.813916 8.371857 3.664575 2.549319 3.788743 3.124022 1.791221 0.000000 8.369668 3.442326 11.375231 11.276196 4.249838 5.607732 7.168593 10.668195 2.170864 2.892893 2.870834 1.105652 3.472249 4.337218 6.802832 9.242243 8.544243 2.787141 3.232259 3.873611 2.712968 1.791297 1.788304 0.000000 7.262040 3.905327 9.425243 9.803798 2.793823 4.829776 5.414451 8.969479 2.936919 2.196207 2.748511 4.132252 1.102789 3.629157 5.531869 7.608649 6.656995 3.093958 3.833352 2.411163 2.622439 4.726440 4.909091 4.071584 0.000000 7.485556 4.486382 9.163070 9.852272 2.727106 5.157728 5.203750 8.874434 3.581192 2.162257 4.060161 4.481925 1.102941 3.937135 5.638404 7.538809 6.388696 2.469502 5.152763 3.945726 3.958788 4.709326 5.487374 4.341190 1.781553 0.000000 8.342566 4.307299 10.564308 10.975524 3.473730 5.714698 6.418842 10.120997 2.941945 2.190345 3.174206 3.492877 1.105475 4.338564 6.538795 8.724849 7.718903 2.511429 4.200777 3.453162 2.691513 4.000573 4.413118 3.024095 1.796531 1.789407 0.000000 2.834998 2.334556 6.599468 5.825476 3.279138 1.022894 3.308940 5.556408 3.819452 4.228165 4.394489 4.743984 5.472099 2.042429 2.070369 4.263474 4.303418 4.727983 4.434312 4.167662 5.472114 4.721180 4.863408 5.760722 5.441223 5.951675 6.282547 0.000000 3.721846 6.533550 2.703582 4.143780 4.964556 4.527141 2.147282 2.871367 7.328759 6.412319 8.041508 8.463186 6.968505 5.155142 3.255340 2.193615 1.090197 6.642348 8.675245 7.446863 8.787704 8.194543 9.135343 9.135845 7.004963 6.542061 8.035045 5.325350 0.000000 C9H12N4O3S 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 0 244.18629999999985 AuxInfo=1/0/N:13,11,12,17,10,16,14,15,9,7,5,6,8,3,4,2,1/E:(2,3)(14,15)/CRV:4.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:29SOO1O1N2NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s9;s9;s10;s2s5s6;s1s6s7;s1s8;s7s16;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3316272 0.1589382 0.1474835 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= 8515 NPrTT= 43170 LenC2= 7150 LenP2D= 23079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.96D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1191.19775832844 -1191.17883920812 0.018919120318 -1188.18084054031 2.997998667804 -1191.10255512649 -2.921714586179 -1190.99367059186 0.108884534637 -1191.67953999157 -0.685869399712 -1191.69553862958 -0.015998638013 -1191.71564033078 -0.020101701204 -1191.71789787531 -0.002257544530 -1191.71837730730 -0.000479431983 -1191.71846415513 -0.000086847829 -1191.71848247895 -0.000018323821 -1191.71848953304 -0.000007054089 -1191.71849148115 -0.000001948112 -1191.71861205432 -0.000120573170 -1191.71861122767 0.000000826650 -1191.71861235366 -0.000001125998 -1191.71861234735 0.000000006310 -1191.71861238179 -0.000000034435 -1191.71861238546 -0.000000003674 -1191.71861238659 -0.000000001125 -1191.71861238660 -0.000000000015 -1191.71861238660 0.000000000003 -1191.71861238663 -0.000000000030 -1191.71861239 24 1.187217357170e+03 -5.379085459369e+03 1.710260934975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214524356. IVT= 144988 IEndB= 144988 NGot= 2818572288 MDV= 2608230545 LenX= 2608230545 LenY= 2608189300 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388143. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 1.06D+03 2.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 8.10D+02 1.04D+01. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 2.16D+00 1.75D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 3.17D-03 6.94D-03. 64 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 9.08D-07 1.04D-04. 19 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 5.85D-11 1.41D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.25D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.123 -3.363 152.344 3.976 -6.205 86.388 556.166 -36.332 402.654 17.443 -30.331 135.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381.300S 2017-08-27T22:59:17.000+02:00 -88.15901 -18.81387 -18.79774 -18.79753 -14.21603 -14.09449 -14.03782 -14.00342 -10.04291 -10.04020 -9.99919 -9.99065 -9.97932 -9.95358 -9.91052 -9.90815 -9.90010 -7.75974 -5.78175 -5.77786 -5.77028 -1.10672 -1.01405 -0.95081 -0.94878 -0.89741 -0.84829 -0.79020 -0.76003 -0.72833 -0.68326 -0.67512 -0.64956 -0.63147 -0.58375 -0.56168 -0.53520 -0.51820 -0.49942 -0.48814 -0.47215 -0.46391 -0.45161 -0.43567 -0.43081 -0.42833 -0.42129 -0.40204 -0.39579 -0.37425 -0.36925 -0.36519 -0.35712 -0.35458 -0.34628 -0.34161 -0.32800 -0.30633 -0.30426 -0.28394 -0.27108 -0.26323 -0.25134 -0.23968 -0.23827 -0.22884 -0.21932 -0.14140 -0.07266 -0.06419 -0.02117 -0.00816 0.00699 0.02139 0.05330 0.05980 0.07565 0.08348 0.08969 0.10445 0.10795 0.11304 0.12090 0.12240 0.12894 0.13627 0.13801 0.15719 0.15914 0.17062 0.17387 0.18238 0.19034 0.20029 0.20515 0.21682 0.22668 0.22789 0.23457 0.24665 0.24945 0.25720 0.26789 0.27210 0.27845 0.28818 0.30623 0.31167 0.31765 0.33288 0.34334 0.34442 0.35297 0.36281 0.37148 0.38333 0.38734 0.39213 0.40978 0.42276 0.42772 0.43054 0.45204 0.46610 0.46900 0.48060 0.49980 0.50530 0.51485 0.51799 0.52441 0.53649 0.55582 0.55768 0.56337 0.58775 0.60640 0.62894 0.64708 0.66366 0.67827 0.68425 0.73146 0.73892 0.73955 0.76048 0.77881 0.79325 0.81416 0.82376 0.84216 0.85637 0.85901 0.87646 0.90786 0.91888 0.93737 0.97124 0.99288 1.00924 1.02038 1.03945 1.05079 1.07083 1.08624 1.10039 1.11613 1.12222 1.16488 1.17697 1.20791 1.23960 1.25792 1.32367 1.34889 1.36755 1.42484 1.50327 1.53732 1.73363 1.74085 5.05232 5.07648 5.15936 7.44103 22.32882 22.39156 22.40782 22.46687 22.57062 22.59257 22.61471 22.62563 22.64640 31.32543 31.42365 31.48043 31.52652 41.44913 41.52404 41.55157 191.71001 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 S O O O N N N N C C C C C C C C C H H H H H H H H H H H H 0.320307 -0.328191 -0.215927 -0.221456 -0.040507 -0.315072 0.034637 0.089180 0.342609 -0.227012 -0.707123 -0.728749 -0.695896 0.191677 -0.157362 -0.074792 -0.217036 0.241307 0.232680 0.232579 0.221098 0.234647 0.232096 0.216697 0.228798 0.246766 0.205740 0.357009 0.301297 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 S O O O N N N N C C C C C C C C C 0.320307 -0.328191 -0.215927 -0.221456 -0.040507 0.041936 0.034637 0.089180 0.342609 0.014295 -0.020766 -0.045309 -0.014592 0.191677 -0.157362 -0.074792 0.084260 0.00000 -3.48262717e+00 -6.98825241e-01 4.65643397e-02 2.94123346e+02 -3.36339447e+00 1.52343748e+02 3.97569614e+00 -6.20538736e+00 8.63881632e+01 -20.0179 -4.6626 -0.6676 -0.0010 0.0012 0.0017 17.8524 28.9616 59.9332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1528 28.9047 59.9170 68.4431 89.2132 102.2368 152.5608 166.9117 182.4118 201.6461 231.5687 246.2722 260.5251 264.3438 283.8352 292.5225 331.6116 378.5706 414.3592 440.4253 469.8993 483.8160 502.6188 564.4700 573.5964 593.8546 601.5383 653.4034 655.2630 672.5268 707.1695 713.0765 733.8327 766.3517 826.4885 853.6266 886.5356 926.5200 935.1685 937.0945 990.0589 1028.8528 1052.8416 1070.5847 1075.7337 1109.4244 1154.6523 1188.2589 1204.3948 1221.4609 1241.0347 1244.9764 1295.8557 1300.1629 1335.0686 1339.9217 1380.1194 1390.0861 1398.4352 1450.3725 1458.2245 1464.8104 1471.3649 1472.0147 1478.8308 1489.5129 1508.4338 1565.1471 1641.3045 2967.2656 2989.3839 2993.3141 2996.0785 3084.7331 3089.4732 3094.2249 3095.3969 3100.1917 3106.2943 3215.6696 3544.6085 5.4589 5.8179 5.0793 5.3436 11.9985 7.1449 8.1324 1.3346 2.7374 3.9411 1.2545 1.2178 2.9233 2.8164 7.8195 2.3319 2.9081 7.2141 3.7439 4.1531 6.5695 4.1914 3.3751 8.0691 1.5296 4.5871 6.4776 4.3400 5.9782 11.1433 5.4654 4.9431 9.9313 3.6420 5.5565 5.5347 1.4297 1.5013 2.7489 2.5489 1.2719 1.6688 9.3580 2.1584 2.4611 2.3407 2.7626 3.8830 2.2829 4.5976 1.6897 3.1389 1.4388 6.6470 1.5231 13.5450 1.2742 1.2248 1.2039 1.0515 1.0488 1.0485 1.3353 2.6813 1.0587 1.0500 1.8539 7.7932 8.4046 1.0838 1.0359 1.0362 1.0367 1.0986 1.0989 1.0991 1.1006 1.1003 1.1000 1.0962 1.0765 0.0006 0.0029 0.0107 0.0147 0.0563 0.0440 0.1115 0.0219 0.0537 0.0944 0.0396 0.0435 0.1169 0.1160 0.3712 0.1176 0.1884 0.6092 0.3787 0.4746 0.8547 0.5781 0.5024 1.5148 0.2965 0.9531 1.3810 1.0917 1.5123 2.9695 1.6103 1.4809 3.1510 1.2602 2.2363 2.3762 0.6620 0.7593 1.4164 1.3188 0.7345 1.0408 6.1117 1.4575 1.6780 1.6974 2.1701 3.2303 1.9511 4.0415 1.5333 2.8665 1.4235 6.6202 1.5995 14.3281 1.4299 1.3945 1.3872 1.3033 1.3140 1.3255 1.7032 3.4230 1.3641 1.3725 2.4854 11.2480 13.3396 5.6222 5.4545 5.4703 5.4829 6.1592 6.1797 6.2000 6.2130 6.2305 6.2534 6.6787 7.9686 0.0180 0.0474 0.0629 0.0752 0.0007 3.0638 3.5233 0.5051 0.9234 1.7514 0.2149 0.2167 0.4819 0.7517 5.0503 0.1587 0.9013 1.2507 8.9815 0.2570 3.1821 9.6068 5.4148 17.0807 56.4049 10.2682 1.3121 58.8252 0.6169 7.1697 35.6044 10.3541 2.9327 18.7826 64.1835 16.4807 15.3377 8.1382 88.7610 9.0763 0.6402 62.6555 5.4011 29.6023 175.5032 16.0766 31.6503 371.7946 139.0935 279.8164 13.7887 23.1597 52.9147 52.8486 5.5414 128.8776 27.7023 22.5062 26.2783 2.6936 3.7734 12.6859 69.1797 159.6373 4.7816 20.2994 137.4097 1144.4889 287.1535 29.6184 18.1166 6.0652 37.7838 9.4936 5.8650 47.1963 15.7077 38.4033 21.6400 4.6167 91.3163 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.17 0.01 0.02 -0.06 0.01 -0.02 -0.21 0.00 0.02 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