Gaussian 09 GINC-KIMIK2077 CBGUSER 000295717 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.1634609999998 0 1 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17864.inp" -scrdir="/scratch/" chk=000295717.chk nprocshared=4 mem=3GB #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 000295717 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 32 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 5 5 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 15 16 16 16 17 17 17 19 19 19 18 19 3 4 6 10 13 14 10 26 12 18 15 18 12 33 34 11 20 12 15 16 21 22 17 23 24 25 27 28 29 30 31 32 35 36 37 1.7532 1.8 1.6382 1.6802 1.4707 1.8965 1.4596 1.451 1.4203 0.9865 1.3833 1.3581 1.3558 1.3697 1.3944 1.015 1.0207 1.4844 1.1138 1.4273 1.4087 1.5172 1.11 1.1054 1.5163 1.1067 1.109 1.101 1.0949 1.0975 1.1015 1.1061 1.0962 1.0963 1.0973 1.0984 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 18 3 3 3 4 4 6 2 2 10 12 15 12 12 33 2 2 2 5 5 11 10 10 12 7 7 9 3 3 3 16 16 21 4 4 4 17 17 23 8 8 11 13 13 13 27 27 28 14 14 14 30 30 31 1 1 7 1 1 1 35 35 36 1 2 2 2 2 2 2 3 4 5 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 4 6 10 6 10 10 13 14 26 18 18 33 34 34 5 11 20 11 20 20 12 15 15 9 11 11 16 21 22 21 22 22 17 23 24 23 24 24 11 25 25 27 28 29 28 29 29 30 31 32 31 32 32 7 8 8 35 36 37 36 37 37 104.0448 102.2125 111.8354 110.5185 117.0753 92.4211 120.1201 118.2738 117.111 111.0003 116.7943 116.3378 116.5385 118.0357 113.6497 96.8642 107.4866 114.0703 115.3183 109.6766 112.5492 121.8392 121.3671 116.7923 116.1485 120.9139 122.8632 103.2717 107.7877 110.1828 112.0237 112.0626 111.1441 111.3438 109.8175 101.2365 112.6098 112.1691 109.0716 122.8799 116.3446 120.7755 111.7585 111.6157 110.4528 108.4776 108.0752 106.241 112.2394 111.327 112.112 106.7746 106.2991 107.7631 119.4716 114.3927 126.1286 107.7866 112.0197 111.9135 108.8828 108.8899 107.2808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 4 6 10 3 6 10 3 3 3 4 4 4 6 6 6 2 2 2 2 2 2 26 26 26 18 18 12 12 18 18 15 15 33 33 34 34 2 2 5 5 20 20 10 10 15 15 10 10 12 12 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 19 19 19 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 10 10 10 12 12 18 18 15 15 18 18 12 12 12 12 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 8 35 36 37 13 13 13 14 14 14 5 11 20 5 11 20 5 11 20 16 21 22 17 23 24 2 11 20 9 11 1 8 11 25 1 7 7 11 7 11 12 15 12 15 12 15 7 9 7 9 8 25 8 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1.1104 -179.7999 178.7707 59.011 -61.5245 -64.7356 169.2196 32.5694 -83.2022 39.3475 165.1995 47.0581 166.3677 -68.1061 151.0564 -89.634 35.8922 -85.4934 33.8162 159.3425 169.4712 -71.824 49.6116 -74.3418 51.0781 166.2731 168.1327 55.0686 -73.226 177.2138 0.2633 -178.3909 2.6356 -1.5933 178.4707 178.9724 -2.0088 9.6155 -173.4992 150.3252 -32.7895 88.7716 -91.6825 -164.5102 15.0357 -37.6575 141.8883 176.1607 -0.5802 -3.4048 179.8542 -175.4275 4.5058 4.1403 -175.9264 171.0058 -67.3115 50.6482 55.2847 176.9673 -65.0729 -70.4334 51.2492 169.2089 71.1262 -169.2457 -48.439 -52.7245 66.9035 -172.2898 -176.222 -56.5939 64.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 222 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= 61876 LenC2= 10894 LenP2D= 33393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.36D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00327 0.00370 0.00427 0.00548 0.00782 0.00945 0.01004 0.01223 0.01563 0.01913 0.02005 0.02085 0.02147 0.02182 0.02248 0.02388 0.02715 0.04028 0.05149 0.05415 0.05482 0.05593 0.05643 0.05669 0.05695 0.05750 0.05757 0.05816 0.06174 0.06422 0.08157 0.09972 0.10163 0.10401 0.10992 0.11835 0.13406 0.13793 0.14103 0.15002 0.15710 0.15877 0.15971 0.16000 0.16002 0.16005 0.16014 0.16018 0.16070 0.16113 0.16219 0.16691 0.17234 0.18634 0.20361 0.20624 0.22152 0.22387 0.23051 0.23367 0.24421 0.24820 0.24972 0.25041 0.25125 0.25418 0.25720 0.27901 0.29506 0.30702 0.30983 0.32353 0.32635 0.32853 0.33006 0.33085 0.33184 0.33503 0.33558 0.33852 0.33868 0.33954 0.34025 0.34077 0.34173 0.34301 0.35284 0.36363 0.37261 0.37468 0.39309 0.42590 0.42790 0.43209 0.45082 0.45500 0.46777 0.47942 0.50185 0.51041 0.52156 0.53015 0.56426 0.71810 RFO step: Lambda=-8.17954007D-08. 1 2 3 0.00204086 0.00000199 0.00000000 0.00000124 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.42786 3.55199 3.27883 3.34633 2.99744 3.65234 2.82587 2.82783 2.76322 1.87499 2.59506 2.56399 2.57589 2.59050 2.59804 1.92760 1.94970 2.83514 2.09693 2.71972 2.67395 2.88313 2.09043 2.09448 2.89426 2.09140 2.08574 2.07063 2.09024 2.08468 2.08373 2.08384 2.09081 2.08676 2.08120 2.07654 2.07659 1.75704 1.81349 1.94013 1.92660 2.00945 1.63224 2.10307 2.09708 2.06069 1.89745 2.04287 2.00856 2.03312 2.08441 2.09044 1.81422 1.97338 1.80844 1.99864 1.93893 1.91921 2.12489 2.13250 2.02472 2.04925 2.10832 2.12562 1.84810 1.89436 1.90629 1.94837 1.94836 1.91615 1.94863 1.89463 1.81343 1.94542 1.95956 1.89646 2.15771 2.02376 2.10171 1.91907 1.93486 1.92582 1.89545 1.89529 1.89250 1.92890 1.91377 1.93799 1.89616 1.89809 1.88796 2.08237 1.98584 2.21489 1.84017 1.91923 1.91546 1.93490 1.93554 1.91726 -0.00581 3.12276 -3.13507 1.06139 -1.04956 -1.12594 2.98600 0.60503 -1.32963 0.79615 2.99862 0.81513 2.99294 -1.21315 2.66943 -1.43595 0.64115 -1.48427 0.69354 2.77064 3.11026 -1.07883 1.00988 -1.45345 0.69791 2.71402 2.85629 0.69480 -1.49236 -3.07409 0.06969 -3.10535 0.05114 0.00915 -3.13309 3.06505 -0.09075 -0.01971 3.11967 2.71444 -0.42937 1.53655 -1.65675 -2.67277 0.41711 -0.47531 2.61457 2.95548 -0.18382 -0.13741 3.00647 -2.99536 0.14691 0.09730 -3.04361 3.12652 -1.06053 1.03633 1.06812 -3.11893 -1.02207 -1.08392 1.01221 3.10907 1.10542 -3.08793 -1.00256 -1.01682 1.07301 -3.12480 3.13395 -1.05940 1.02597 -0.00003 0.00003 -0.00003 -0.00002 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -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 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00018 -0.00009 0.00014 -0.00011 -0.00005 -0.00004 -0.00002 -0.00008 0.00005 0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00004 0.00001 -0.00009 0.00010 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00006 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00013 -0.00008 0.00010 0.00013 -0.00006 0.00002 -0.00033 -0.00002 0.00004 0.00000 0.00002 0.00016 -0.00004 0.00009 -0.00015 0.00003 0.00000 0.00004 0.00001 0.00006 0.00014 -0.00011 -0.00004 -0.00006 -0.00002 0.00008 0.00001 0.00009 -0.00004 -0.00006 0.00000 0.00001 0.00007 -0.00011 0.00003 0.00010 -0.00007 -0.00002 0.00000 -0.00004 0.00004 0.00011 0.00002 -0.00006 0.00002 -0.00006 -0.00003 0.00007 0.00003 -0.00005 0.00000 -0.00008 0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00004 -0.00006 0.00006 0.00006 0.00004 -0.00002 0.00016 0.00014 0.00013 0.00015 -0.00030 -0.00034 -0.00039 0.00014 0.00004 0.00008 0.00080 0.00077 0.00085 0.00066 0.00062 0.00071 0.00079 0.00075 0.00084 -0.00009 -0.00010 -0.00007 0.00099 0.00109 0.00103 -0.00047 -0.00042 -0.00054 0.00060 0.00022 0.00033 0.00013 0.00016 0.00008 -0.00051 -0.00032 -0.00041 -0.00003 0.00015 0.00053 0.00041 0.00040 0.00026 0.00025 0.00036 0.00035 -0.00035 -0.00075 -0.00034 -0.00074 0.00015 0.00024 0.00015 0.00023 -0.00051 -0.00040 -0.00046 -0.00059 -0.00048 -0.00054 -0.00055 -0.00044 -0.00051 0.00005 0.00011 0.00013 0.00007 0.00013 0.00015 0.00008 0.00014 0.00016 -0.00008 0.00001 0.00001 -0.00006 -0.00009 0.00005 0.00007 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00005 -0.00005 0.00001 0.00004 0.00009 0.00001 -0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00006 -0.00004 0.00019 0.00006 -0.00005 -0.00005 0.00019 0.00002 -0.00002 0.00002 0.00010 -0.00009 0.00012 0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00007 -0.00002 0.00005 -0.00002 0.00010 0.00005 -0.00015 0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00002 0.00008 -0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00004 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-0.00054 -0.00063 -0.00049 -0.00059 -0.00063 -0.00049 -0.00059 -0.00006 0.00001 0.00002 -0.00003 0.00004 0.00005 0.00003 0.00010 0.00011 3.42778 3.55218 3.27866 3.34618 2.99749 3.65228 2.82590 2.82780 2.76321 1.87493 2.59509 2.56404 2.57589 2.59049 2.59794 1.92758 1.94969 2.83524 2.09684 2.71976 2.67399 2.88310 2.09044 2.09447 2.89424 2.09138 2.08574 2.07061 2.09022 2.08472 2.08379 2.08387 2.09082 2.08679 2.08121 2.07654 2.07659 1.75702 1.81329 1.94000 1.92666 2.00977 1.63223 2.10304 2.09670 2.06086 1.89750 2.04285 2.00860 2.03338 2.08429 2.09065 1.81408 1.97342 1.80844 1.99873 1.93893 1.91920 2.12501 2.13245 2.02466 2.04930 2.10834 2.12555 1.84814 1.89442 1.90622 1.94828 1.94839 1.91617 1.94878 1.89447 1.81347 1.94551 1.95947 1.89641 2.15770 2.02377 2.10172 1.91917 1.93492 1.92574 1.89548 1.89525 1.89244 1.92903 1.91376 1.93792 1.89615 1.89800 1.88802 2.08236 1.98589 2.21485 1.84011 1.91919 1.91539 1.93495 1.93563 1.91729 -0.00580 3.12281 -3.13478 1.06167 -1.04923 -1.12687 2.98488 0.60403 -1.32960 0.79606 2.99862 0.81595 2.99380 -1.21227 2.67004 -1.43529 0.64182 -1.48328 0.69458 2.77169 3.11029 -1.07886 1.00988 -1.45131 0.70016 2.71616 2.85513 0.69363 -1.49358 -3.07348 0.06970 -3.10486 0.05159 0.00906 -3.13299 3.06460 -0.09115 -0.02006 3.11993 2.71504 -0.42816 1.53720 -1.65599 -2.67221 0.41779 -0.47468 2.61531 2.95515 -0.18478 -0.13785 3.00541 -2.99499 0.14707 0.09779 -3.04334 3.12593 -1.06098 1.03578 1.06749 -3.11943 -1.02266 -1.08455 1.01173 3.10849 1.10536 -3.08793 -1.00254 -1.01685 1.07305 -3.12475 3.13398 -1.05931 1.02608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.009319 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755598e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 4 5 5 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 15 16 16 16 17 17 17 19 19 19 18 19 3 4 6 10 13 14 10 26 12 18 15 18 12 33 34 11 20 12 15 16 21 22 17 23 24 25 27 28 29 30 31 32 35 36 37 1.8139 1.8796 1.7351 1.7708 1.5862 1.9327 1.4954 1.4964 1.4622 0.9922 1.3732 1.3568 1.3631 1.3708 1.3748 1.02 1.0317 1.5003 1.1096 1.4392 1.415 1.5257 1.1062 1.1084 1.5316 1.1067 1.1037 1.0957 1.1061 1.1032 1.1027 1.1027 1.1064 1.1043 1.1013 1.0989 1.0989 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 18 3 3 3 4 4 6 2 2 10 12 15 12 12 33 2 2 2 5 5 11 10 10 12 7 7 9 3 3 3 16 16 21 4 4 4 17 17 23 8 8 11 13 13 13 27 27 28 14 14 14 30 30 31 1 1 7 1 1 1 35 35 36 1 2 2 2 2 2 2 3 4 5 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 4 6 10 6 10 10 13 14 26 18 18 33 34 34 5 11 20 11 20 20 12 15 15 9 11 11 16 21 22 21 22 22 17 23 24 23 24 24 11 25 25 27 28 29 28 29 29 30 31 32 31 32 32 7 8 8 35 36 37 36 37 37 100.6711 103.9053 111.1614 110.3858 115.133 93.5203 120.4973 120.1538 118.0686 108.7156 117.0478 115.0822 116.4894 119.4279 119.7736 103.9471 113.0662 103.616 114.5136 111.0927 109.9625 121.7474 122.1833 116.0079 117.4134 120.7976 121.7888 105.8884 108.5386 109.2225 111.6334 111.6327 109.7872 111.6482 108.5541 103.9021 111.4641 112.2745 108.6593 123.6275 115.9531 120.4194 109.9547 110.859 110.3413 108.6013 108.5922 108.4325 110.5179 109.6511 111.0384 108.6417 108.7526 108.1724 119.3108 113.7804 126.904 105.4337 109.9636 109.7478 110.8615 110.8986 109.8511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 4 6 10 3 6 10 3 3 3 4 4 4 6 6 6 2 2 2 2 2 2 26 26 26 18 18 12 12 18 18 15 15 33 33 34 34 2 2 5 5 20 20 10 10 15 15 10 10 12 12 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 19 19 19 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 10 10 10 12 12 18 18 15 15 18 18 12 12 12 12 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 8 35 36 37 13 13 13 14 14 14 5 11 20 5 11 20 5 11 20 16 21 22 17 23 24 2 11 20 9 11 1 8 11 25 1 7 7 11 7 11 12 15 12 15 12 15 7 9 7 9 8 25 8 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -0.3329 178.9209 -179.6265 60.8133 -60.1351 -64.5113 171.0852 34.6657 -76.1821 45.6163 171.808 46.7035 171.4828 -69.5081 152.947 -82.2737 36.7354 -85.0422 39.7371 158.7462 178.2047 -61.8124 57.8616 -83.2764 39.9872 155.5018 163.6532 39.8089 -85.5057 -176.1325 3.993 -177.9237 2.9302 0.5244 -179.5129 175.6144 -5.1993 -1.1293 178.7439 155.526 -24.6008 88.038 -94.9248 -153.1386 23.8985 -27.2331 149.804 169.3367 -10.5322 -7.8733 172.2578 -171.6217 8.4172 5.575 -174.3861 179.1364 -60.7641 59.3772 61.1987 -178.7017 -58.5605 -62.1039 57.9956 178.1369 63.3359 -176.9255 -57.4425 -58.2595 61.4791 -179.0379 179.562 -60.6993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1634609999998 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856086 0.000000 8.415342 1.638169 0.000000 7.121081 1.680195 2.582857 0.000000 6.651989 2.501583 2.892500 3.676598 0.000000 6.560046 1.470741 2.576612 2.689919 3.345000 0.000000 2.694633 4.736349 6.301396 4.648433 4.881026 4.848161 0.000000 2.633095 4.734620 6.147696 5.455280 4.184326 4.502517 2.431858 0.000000 5.048978 3.747569 5.090799 2.977127 4.353274 4.448981 2.357554 4.185307 0.000000 5.961670 1.896496 2.908300 2.586304 1.420334 2.925602 3.810191 3.780371 2.968398 0.000000 4.480226 2.737149 4.133730 3.258406 2.454400 3.181189 2.445249 2.428226 2.478195 1.484409 0.000000 3.963828 3.539566 5.039558 3.405426 3.769828 3.954212 1.383296 2.792706 1.394425 2.544781 1.427271 0.000000 9.064870 2.660689 1.459600 3.123524 3.004316 3.903712 6.809331 6.804546 5.316995 3.150359 4.599350 5.458487 0.000000 7.848217 2.674071 3.311720 1.451037 5.006692 3.135693 5.471731 6.420528 3.882752 3.981807 4.469416 4.417681 4.034451 0.000000 3.894867 3.551985 4.867071 4.449663 2.844854 3.530043 2.774752 1.355827 3.720860 2.522822 1.408660 2.415358 5.476955 5.550028 0.000000 10.516934 3.889387 2.334296 4.308501 4.328065 4.897179 8.290047 8.206704 6.757504 4.642030 6.074883 6.945236 1.517158 4.875082 6.870445 0.000000 7.134632 3.279700 4.310967 2.450779 5.626415 3.117013 5.038116 6.030519 3.984526 4.535011 4.554691 4.302815 5.280662 1.516314 5.423334 6.181621 0.000000 1.753206 5.165229 6.706405 5.474861 4.969189 5.029445 1.358096 1.369678 3.588862 4.211688 2.728803 2.334883 7.314879 6.333748 2.315618 8.774088 5.819297 0.000000 1.800036 7.543005 9.147546 7.406098 7.639319 7.384174 2.913436 4.068876 4.946412 6.691781 5.263566 4.285824 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74104 1.22736 0.97750 1.00752 1.09102 0.80190 1.79277 1.79948 1.80481 0.21129 0.21016 0.20959 0.63367 0.72160 0.78581 0.36365 0.54448 0.73060 0.74225 1.22729 0.95412 1.02623 1.03130 0.21826 1.83036 1.82990 1.83474 0.16515 0.16547 0.16411 0.57450 0.56665 0.61346 0.25906 0.31057 0.12823 1.13233 0.85940 0.92883 0.96989 1.07604 1.26561 1.10771 0.33883 0.46564 0.35319 1.13230 0.85950 0.92300 0.95078 1.27582 1.01471 1.16284 0.52486 0.26198 0.46484 1.13228 0.85950 0.93925 0.90766 1.22022 0.96276 1.28564 0.44653 0.20584 0.48257 1.13252 0.85913 0.95668 1.00184 1.18885 1.17299 1.04106 0.45759 0.46217 0.32399 1.15968 0.83038 0.87760 0.73350 0.95359 1.04665 0.94895 -0.00988 0.25773 0.21910 1.15972 0.83035 0.88577 0.73187 0.97719 0.98068 0.97923 -0.01834 0.16210 0.27071 1.15915 0.83116 0.82702 0.77359 1.00924 1.02010 1.10198 0.18932 0.29434 0.42070 1.17428 0.81398 0.71199 0.81018 0.91472 0.74975 0.94788 0.10327 0.04844 0.27556 1.17419 0.81398 0.74095 0.35959 0.88100 0.88516 0.89008 -0.15543 0.06652 0.05008 1.17444 0.81398 0.77373 0.31037 0.87276 0.86330 0.79690 0.02479 0.16352 0.11661 1.17440 0.81423 0.74926 0.60682 0.89408 0.94756 0.74987 0.03611 0.15828 0.07315 1.17441 0.81423 0.74978 0.58076 0.92133 0.73660 0.92848 0.12649 0.06508 0.16345 1.17442 0.81401 0.76495 0.54041 0.87258 0.88797 0.82033 0.12212 0.23066 0.17797 1.17420 0.81431 0.72638 0.68208 0.86296 0.93435 0.93147 0.11655 0.22799 0.21944 1.17419 0.81439 0.72607 0.68018 0.89072 0.92476 0.92175 0.14638 0.19674 0.19599 1.17438 0.81422 0.77711 0.52366 0.89964 0.84864 0.82649 0.06488 0.24828 0.25517 1.17418 0.81435 0.72575 0.80793 0.94401 0.87147 0.92542 0.22111 0.17013 0.21579 0.50553 0.20791 0.50971 0.24496 0.51595 0.27332 0.51422 0.25554 0.51504 0.27039 0.51061 0.21496 0.48136 0.15659 0.51201 0.28028 0.51215 0.26255 0.50745 0.24872 0.50295 0.21270 0.51089 0.27074 0.51185 0.26790 0.49420 0.19246 0.48298 0.15008 0.50670 0.24241 0.50588 0.21865 0.50609 0.21817 -2.7796 -2.6039 -6.1292 7.2162 -124.4878 -112.8151 -134.7970 -7.7253 2.6637 -3.4075 -0.4545 11.2182 -10.7637 -7.7253 2.6637 -3.4075 -34.2577 8.4276 35.0372 -25.6068 -52.5721 -34.1233 -7.9363 1.3217 0.2557 9.2470 -6922.8528 -1454.8035 -747.2205 -163.5614 -42.5142 151.0393 -2.6106 32.9426 23.0188 -1474.7431 -1395.3426 -347.6222 -25.5138 -7.9572 30.6505 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.182539 0.000000 8.794915 1.735083 0.000000 7.316508 1.770803 2.760979 0.000000 6.683423 2.689968 3.137373 3.916151 0.000000 7.135194 1.586175 2.741075 2.835067 3.618795 0.000000 2.746092 4.940457 6.536176 4.742554 4.869167 5.278583 0.000000 2.678609 4.972743 6.467551 5.602805 4.229658 4.914227 2.440044 0.000000 5.091946 3.738498 5.123047 2.881210 4.358270 4.583612 2.348280 4.179113 0.000000 6.025857 1.932736 3.013680 2.700280 1.462233 3.059910 3.817349 3.816659 2.963312 0.000000 4.539061 2.873758 4.330858 3.359518 2.491873 3.454116 2.445609 2.448782 2.458898 1.500291 0.000000 4.012096 3.687814 5.224301 3.472830 3.791717 4.280925 1.373245 2.807911 1.374825 2.567976 1.439216 0.000000 9.343298 2.802388 1.495389 3.345487 3.279240 4.122589 6.974595 7.092106 5.364584 3.329133 4.809098 5.618361 0.000000 8.292809 2.805120 3.446861 1.496422 5.295768 3.326667 5.786862 6.747035 3.935888 4.151388 4.697606 4.658864 4.170446 0.000000 3.943240 3.745554 5.150201 4.583761 2.911044 3.856354 2.769442 1.363101 3.698408 2.552356 1.414994 2.420646 5.762705 5.822518 0.000000 10.815378 4.069305 2.411035 4.644254 4.518310 5.130068 8.488380 8.483767 6.864412 4.795122 6.277265 7.134994 1.525685 5.160135 7.132561 0.000000 7.836729 3.510856 4.538450 2.505195 6.031330 3.409298 5.585621 6.551153 4.161912 4.811007 4.932852 4.723064 5.500123 1.531579 5.854693 6.513522 0.000000 1.813944 5.399949 6.993038 5.597528 4.963598 5.488593 1.356803 1.370834 3.574048 4.220976 2.728590 2.328360 7.533115 6.674560 2.306834 9.005792 6.394086 0.000000 1.879631 7.789857 9.424189 7.487398 7.612304 7.912603 2.903188 4.121754 4.903737 6.692244 5.270376 4.258979 9.868831 8.327637 5.141567 11.386329 7.829423 2.843608 0.000000 6.448044 2.444698 3.226615 2.556212 2.130090 3.843451 4.010639 4.537604 2.634758 1.109646 2.149168 2.695621 3.119364 4.043202 3.407746 4.633661 4.919498 4.680374 6.851350 0.000000 8.895969 3.042289 2.124095 3.798791 2.535202 4.393405 6.658828 6.602570 5.280034 2.931419 4.422669 5.352605 1.106210 4.889381 5.274186 2.189939 6.127090 7.112773 9.519135 2.745070 0.000000 9.302978 3.023036 2.134477 2.931447 3.792768 4.481692 6.768963 7.267775 4.888181 3.466946 4.859803 5.398922 1.108351 3.697497 6.007271 2.191563 5.144103 7.509053 9.617607 2.945853 1.811700 0.000000 9.116167 2.867429 3.003539 2.125574 5.437662 3.269175 6.669915 7.356093 4.885966 4.523298 5.286168 5.488752 3.833542 1.106721 6.323312 4.555145 2.193411 7.450950 9.289774 4.499798 4.710868 3.519098 0.000000 8.771174 3.656393 4.114663 2.061829 5.915831 4.388371 6.157868 7.417272 4.066247 4.728036 5.290953 5.049265 4.508296 1.103724 6.533554 5.446036 2.201237 7.194113 8.597634 4.369368 5.250782 3.790596 1.795733 0.000000 4.766185 3.790450 4.969848 4.992021 2.636683 3.744928 3.864227 2.089492 4.618342 2.792515 2.184698 3.429745 5.642141 6.208153 1.095733 6.878894 6.310039 3.291369 6.131941 3.796066 5.100017 6.083236 6.535197 7.009173 0.000000 6.256448 3.582040 4.124391 4.674617 0.992204 4.413769 4.700729 3.876778 4.555199 2.013369 2.559388 3.813738 4.143033 6.107796 2.705152 5.352226 6.768862 4.645300 7.267183 2.560198 3.275344 4.591345 6.342346 6.682343 2.442010 0.000000 11.382099 4.939017 3.389377 5.349940 5.038671 6.126265 9.024427 9.112763 7.337136 5.377172 6.875041 7.674225 2.168651 5.921228 7.774664 1.106107 7.349736 9.586169 11.892218 5.046175 2.539472 2.546451 5.396984 6.049262 7.554902 5.757544 0.000000 11.331021 4.318955 2.664957 4.675941 5.315215 5.237344 8.929970 9.055318 7.177342 5.383877 6.812516 7.567285 2.177906 4.862760 7.722723 1.103164 6.212383 9.517967 11.820399 5.217415 3.106652 2.532535 4.098769 5.098242 7.517350 6.211476 1.794129 0.000000 10.992506 4.320328 2.645269 5.246546 4.506606 5.149664 8.837422 8.526102 7.437277 5.049864 6.501135 7.524578 2.170982 5.800348 7.163259 1.102662 7.027376 9.201518 11.730964 5.100042 2.526824 3.103373 5.137238 6.239701 6.745269 5.317063 1.793618 1.789432 0.000000 7.543688 3.213235 4.355011 2.795246 5.725706 2.646246 5.511218 6.081089 4.455186 4.633006 4.680728 4.698629 5.536755 2.178450 5.385088 6.532704 1.102720 6.105621 7.774235 4.987504 6.096798 5.396847 2.530776 3.111004 5.718419 6.465575 7.463644 6.290777 6.881476 0.000000 8.772642 4.474682 5.282833 3.456154 7.068211 4.272533 6.588733 7.597548 5.152011 5.882945 6.038775 5.786863 6.231825 2.170163 6.937401 7.083489 1.106411 7.408618 8.672185 5.951470 6.967996 5.838892 2.539966 2.545385 7.369236 7.837243 7.916673 6.627095 7.618637 1.794469 0.000000 7.112676 3.940256 5.195694 2.757630 6.189562 3.945161 4.873365 6.148849 3.539758 4.840241 4.687295 4.175823 6.038931 2.186195 5.628104 7.198372 1.104266 5.782044 6.921832 4.880782 6.537532 5.594644 3.112656 2.553373 6.253178 6.806475 7.965647 6.999256 7.753753 1.793970 1.790428 0.000000 5.075854 4.687879 6.060692 3.636767 5.354781 5.446439 2.481090 4.701067 1.020044 3.978164 3.355700 2.044908 6.267327 4.451227 4.463479 7.745478 4.510910 3.829360 4.512610 3.591445 6.218612 5.693666 5.487371 4.412234 5.456598 5.490382 8.176951 8.005745 8.373751 4.929991 5.389831 3.696614 0.000000 5.987310 3.054133 4.317832 1.913955 4.150444 4.043786 3.256963 4.773095 1.031737 2.710741 2.697062 2.085302 4.575967 2.984461 4.051941 6.035219 3.452973 4.378072 5.884014 2.291894 4.657615 4.036555 3.911017 3.106081 4.815308 4.558406 6.544101 6.260285 6.663593 3.839636 4.439095 3.022479 1.774873 0.000000 2.418206 8.864148 10.507788 8.572536 8.639955 8.923734 3.995809 4.972680 5.990512 7.766945 6.330067 5.357031 10.963291 9.373752 6.096386 12.479717 8.807343 3.792416 1.101324 7.939454 10.597214 10.717360 10.341584 9.635024 7.036671 8.250665 12.983012 12.918554 12.809777 8.737723 9.607346 7.877200 5.550226 6.970573 0.000000 2.480097 7.712264 9.263209 7.315924 7.372235 8.053804 2.798587 4.335219 4.550553 6.454192 5.132701 4.043023 9.545606 8.245059 5.191013 11.070079 7.928769 3.026610 1.098856 6.457300 9.151513 9.229608 9.227206 8.414377 6.217718 6.983966 11.485690 11.544032 11.472892 7.981133 8.803924 7.018473 4.104032 5.574394 1.811719 0.000000 2.477162 7.429313 9.103552 6.983248 7.634998 7.477759 2.790606 4.316722 4.528419 6.568917 5.181381 4.053017 9.634508 7.665941 5.204952 11.142420 7.039670 3.017076 1.098883 6.722269 9.405176 9.333768 8.654014 7.920951 6.225577 7.429295 11.700389 11.481026 11.527620 7.024225 7.812601 6.085326 4.052445 5.441086 1.812144 1.798642 0.000000 0.5910627 0.1542632 0.1381723 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= 232 232 232 232 232 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 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= 61876 LenC2= 10759 LenP2D= 32728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.47D-03 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1594.47283868941 -1594.30361853494 0.169220154472 -1594.78392208274 -0.480303547804 -1594.95515554326 -0.171233460520 -1595.03123110143 -0.076075558170 -1595.03864990919 -0.007418807754 -1595.03957667308 -0.000926763888 -1595.04000032721 -0.000423654133 -1595.04002665894 -0.000026331736 -1595.04006134248 -0.000034683540 -1595.04005784820 0.000003494279 -1595.04006348139 -0.000005633185 -1595.04006360614 -0.000000124751 -1595.04006377646 -0.000000170318 -1595.04006378505 -0.000000008591 -1595.04006378535 -0.000000000298 -1595.04006378544 -0.000000000096 -1595.04006378549 -0.000000000046 -1595.04006379 18 1.590291695360e+03 -7.489489709704e+03 2.438617698900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09358774e+00 -1.02446053e+00 -2.41140182e+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 16 15 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021496587 0.021972361 0.021887049 -0.003964122 0.019531571 -0.102707996 -0.029262244 0.011178621 0.007947816 0.005948063 -0.014467533 -0.019442447 -0.001151802 0.037930751 0.003409830 0.043557234 -0.016539991 0.119567532 -0.009643538 -0.000728339 -0.004322500 0.005288458 0.003020801 0.005422610 -0.001446524 0.002262018 0.010889074 -0.003123177 -0.008491663 0.000072695 0.005734650 -0.000345195 -0.005931299 0.012702266 -0.007932805 -0.009154466 -0.014124099 0.010640868 -0.003547188 -0.007931202 -0.020268518 -0.011056457 0.002326243 0.001878153 0.002127603 -0.007093242 0.002001130 0.000442337 0.005177685 -0.002235800 0.015061843 -0.023889510 0.000048117 -0.005365596 0.001701303 -0.023961828 -0.017667971 -0.000716071 -0.010119605 0.006088184 -0.002079543 -0.003975951 -0.002045890 0.000552460 0.000146346 -0.002143296 -0.000131504 -0.001143002 0.000961621 -0.002867540 -0.004153764 0.006541662 0.001627401 -0.003105318 -0.001983389 0.002445816 0.004655197 -0.000825958 -0.002849910 0.002715058 -0.005978211 -0.000526210 -0.004825790 -0.000998388 0.002314375 0.002680224 0.000212173 -0.002404387 0.000981710 -0.002597321 -0.003090997 -0.006474629 -0.000473797 0.003485039 -0.000725757 -0.005681316 0.009601573 -0.000635226 -0.002797625 -0.008444407 0.005505142 0.001561003 0.002773992 0.002037869 0.002221897 -0.000545102 0.001852930 -0.001585296 -0.001448014 -0.000908156 0.001891480 0.119567532 0.018052011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1595.08119092202 -1595.08121226112 -0.000021339099 -1595.08121049370 0.000001767421 -1595.08121251214 -0.000002018440 -1595.08121253305 -0.000000020918 -1595.08121254875 -0.000000015699 -1595.08121254986 -0.000000001108 -1595.08121254989 -0.000000000031 -1595.08121254994 -0.000000000050 -1595.08121255 9 1.588990806081e+03 -7.374514476718e+03 2.381987226228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095124 -76.492172 -18.802413 -18.800387 -18.793781 -18.747611 -14.026119 -14.011345 -14.004617 -10.006579 -10.003514 -9.995500 -9.968489 -9.962359 -9.957612 -9.939132 -9.917979 -9.897750 -9.894781 -7.696255 -6.463349 -5.719495 -5.713898 -5.706009 -4.680479 -4.679738 -4.677769 -0.974895 -0.961669 -0.930297 -0.925196 -0.880776 -0.865742 -0.808213 -0.752573 -0.722649 -0.701847 -0.692243 -0.662921 -0.616711 -0.602271 -0.584155 -0.571456 -0.564865 -0.524452 -0.516419 -0.501617 -0.486161 -0.465215 -0.459362 -0.444706 -0.434236 -0.429437 -0.411830 -0.405169 -0.399963 -0.389778 -0.385898 -0.376724 -0.375866 -0.365561 -0.351723 -0.348634 -0.345862 -0.336336 -0.331537 -0.328205 -0.323959 -0.311236 -0.299733 -0.295410 -0.281962 -0.270003 -0.263700 -0.256661 -0.252206 -0.239175 -0.237392 -0.222002 -0.208172 -0.197775 -0.079198 -0.060577 -0.041857 -0.020186 0.005956 0.020085 0.035420 0.039184 0.043320 0.054600 0.074610 0.078161 0.080589 0.083955 0.093577 0.108073 0.118783 0.119620 0.123395 0.128726 0.138414 0.150364 0.156858 0.158763 0.162703 0.166374 0.168717 0.173853 0.175788 0.178535 0.180460 0.184219 0.195603 0.199861 0.212908 0.229140 0.231959 0.243215 0.247642 0.253715 0.258467 0.262144 0.267882 0.272937 0.278317 0.289016 0.293015 0.297287 0.303350 0.307271 0.315945 0.321749 0.328924 0.344187 0.353676 0.362496 0.364573 0.384590 0.394680 0.399017 0.403443 0.419903 0.422424 0.427693 0.442634 0.452501 0.461703 0.472480 0.496512 0.525007 0.529127 0.544621 0.551690 0.566511 0.582593 0.588551 0.598349 0.611655 0.623087 0.626962 0.650023 0.657093 0.679144 0.683281 0.693466 0.710995 0.727146 0.754016 0.759565 0.771667 0.792033 0.812903 0.819614 0.845466 0.852715 0.867165 0.870595 0.883923 0.896899 0.913137 0.922811 0.938673 0.961731 0.963297 0.973257 0.986623 0.994042 0.996557 1.031646 1.037252 1.062789 1.069443 1.073261 1.081210 1.083453 1.085317 1.093539 1.112308 1.134248 1.153297 1.162776 1.193580 1.236337 1.244566 1.253848 1.284166 1.308825 1.354860 1.445938 1.515972 1.542161 1.573394 1.667684 1.728963 4.672794 4.735010 4.784707 5.118997 5.129168 5.199488 6.272176 7.427607 22.366140 22.447105 22.465256 22.485024 22.548559 22.572844 22.590040 22.612322 22.618820 22.688140 31.470568 31.516585 31.557803 41.441897 41.474427 41.501662 41.535159 166.639785 191.680819 121.096044 106.132655 29.118922 29.117907 29.117633 29.118597 22.045231 22.045168 22.045787 15.956250 15.957416 15.956398 15.960822 15.960144 15.954587 15.953164 15.956312 15.956492 15.956727 18.392558 15.606338 17.452635 17.461331 17.472444 14.673399 14.670156 14.673861 2.464842 2.544124 2.599767 1.876101 2.825179 1.945115 2.087901 1.827396 1.865072 1.616832 1.567981 1.712379 1.720102 1.737814 1.748510 1.545708 1.789349 1.883334 1.476126 1.587681 1.652923 1.577657 1.489653 1.476893 1.470651 1.062278 1.441943 1.481315 1.315543 1.396048 1.345507 1.493649 1.156482 1.582527 1.297993 1.488923 1.627827 1.745006 1.293237 1.721438 1.478585 1.632614 1.921173 1.889190 1.709416 2.100045 2.207506 2.085039 2.083494 2.201158 2.284828 1.773108 1.913158 1.868303 2.032253 1.927108 2.888420 2.248085 1.980071 2.315999 2.188745 2.153935 2.118954 1.990366 1.909590 1.501284 1.521529 1.361769 1.755876 1.481213 1.336032 1.403768 1.807709 1.373517 1.619415 1.367288 1.098437 1.313818 1.315031 0.952249 1.227314 1.379420 1.497518 1.152685 1.146029 1.233149 1.574424 1.702970 1.685145 1.557852 1.618058 1.481711 1.277496 1.479646 1.478283 1.574525 1.460828 1.556124 1.414494 1.479273 1.542088 1.456752 1.899696 1.675686 1.372120 1.900930 1.845306 2.050763 2.047373 2.114451 1.934970 2.345972 1.875063 2.284483 2.184512 2.307464 2.288177 2.128735 2.197107 2.422144 2.175886 2.213505 2.969481 2.438725 2.409829 2.593360 2.912260 2.454498 2.197948 2.450525 2.345971 2.598103 2.424106 2.364807 2.843747 2.335668 2.412729 2.317951 2.313867 2.364023 2.519233 2.560251 2.689547 2.641668 2.739980 2.703033 2.635469 2.854845 2.731183 2.892331 2.890621 2.904155 2.966967 3.032896 2.874871 2.981305 3.027537 2.872317 2.712012 2.969057 2.956121 2.876300 2.926954 2.707945 2.600772 2.566479 2.649775 2.739015 2.642921 2.701485 2.719063 2.691980 2.928151 2.790205 2.790584 2.674210 3.076060 2.918905 2.818403 2.755504 3.086749 3.799344 3.828205 4.089989 4.781503 4.996555 5.108170 5.178590 11.482358 11.467977 11.507284 13.840200 13.882516 13.884532 25.467686 29.766860 57.406196 57.403027 57.404601 57.404762 57.393335 57.402503 57.400437 57.381488 57.383455 57.385564 80.070806 80.071158 80.070262 105.849497 105.849200 105.846533 105.843808 431.472026 495.236238 1.588990806081D+03 PT6226S 2018-04-18T06:18:14.000+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 30 31 32 33 34 35 36 37 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.345736 1.358356 -0.497476 -0.570637 -0.442232 -0.596808 -0.017309 0.040721 -0.626610 -0.550047 0.293890 0.089616 -0.203757 -0.260607 -0.405427 -0.689728 -0.671166 -0.432487 -0.870135 0.286559 0.245333 0.210737 0.230247 0.214569 0.274429 0.362050 0.207708 0.225303 0.243834 0.284351 0.218370 0.220253 0.313334 0.366947 0.250889 0.275465 0.275732 0.00000 -18.74761 -14.02612 -14.01135 -14.00462 -10.00658 -10.00351 -9.99550 -9.96849 -9.96236 -9.95761 -9.93913 -9.91798 -9.89775 -9.89478 -7.69625 -6.46335 -5.71949 -5.71390 -5.70601 -4.68048 -4.67974 -4.67777 -0.97490 -0.96167 -0.93030 -0.92520 -0.88078 -0.86574 -0.80821 -0.75257 -0.72265 -0.70185 -0.69224 -0.66292 -0.61671 -0.60227 -0.58416 -0.57146 -0.56486 -0.52445 -0.51642 -0.50162 -0.48616 -0.46522 -0.45936 -0.44471 -0.43424 -0.42944 -0.41183 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-0.76752 1.45099 -0.59429 -0.12808 0.27695 0.59392 -1.17226 -0.29120 -0.15586 0.29188 -0.00114 0.36620 -0.01872 0.16366 0.03126 0.03340 -0.01753 0.22191 0.00384 -0.12215 0.02948 -0.00945 0.02805 -0.00977 0.00291 -0.01217 0.00008 0.08712 0.06625 -0.16007 -0.01030 -0.03260 -0.01671 0.00776 0.00047 -0.00120 -0.18524 -0.06024 -0.00336 -0.00039 -0.00507 -0.00631 0.00220 -0.00159 0.01525 0.00018 0.00013 0.00182 -0.00047 -0.00161 -0.00468 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74108 1.22729 0.97839 1.00717 1.09312 0.83146 1.79125 1.79963 1.80382 0.21183 0.21058 0.21007 0.60898 0.71676 0.76817 0.37883 0.60645 0.73484 0.74233 1.22717 0.95580 1.02515 1.04391 0.31817 1.82817 1.82788 1.83175 0.16587 0.16623 0.16427 0.54029 0.53129 0.58939 0.30042 0.33172 0.10742 1.13249 0.85929 0.94168 0.97049 1.04583 1.25885 1.07718 0.38006 0.48050 0.34705 1.13242 0.85945 0.93074 0.95409 1.23957 0.98986 1.16751 0.51874 0.30901 0.48899 1.13235 0.85945 0.94471 0.91679 1.17521 0.94815 1.31514 0.40669 0.22471 0.50487 1.13274 0.85900 0.96939 1.00957 1.18609 1.17195 0.94934 0.48489 0.48936 0.34137 1.15965 0.83041 0.87686 0.72701 0.95696 1.03718 0.96404 -0.03425 0.24450 0.24355 1.15977 0.83030 0.88901 0.74194 0.97590 0.97449 0.97495 -0.02277 0.18531 0.25200 1.15910 0.83123 0.82212 0.76532 1.02004 1.02036 1.10362 0.21283 0.29566 0.41306 1.17436 0.81399 0.70760 0.85479 0.89570 0.73811 0.93951 0.11976 0.06609 0.23662 1.17422 0.81405 0.73976 0.36865 0.86840 0.88761 0.88502 -0.16871 0.08897 0.06631 1.17443 0.81399 0.77567 0.28818 0.87906 0.86295 0.79810 0.01398 0.13779 0.15051 1.17445 0.81424 0.74943 0.61351 0.90364 0.94344 0.72362 0.06321 0.15982 0.07149 1.17448 0.81424 0.75101 0.59391 0.89280 0.73621 0.92982 0.13036 0.06073 0.15556 1.17443 0.81401 0.76591 0.53931 0.87461 0.87694 0.82504 0.12695 0.23338 0.18493 1.17423 0.81435 0.72658 0.68393 0.85741 0.93266 0.92716 0.11419 0.22778 0.20769 1.17423 0.81441 0.72744 0.67845 0.89745 0.91258 0.90995 0.16399 0.18571 0.18110 1.17444 0.81424 0.77297 0.54083 0.88762 0.83525 0.81947 0.06453 0.24503 0.24880 1.17428 0.81433 0.72706 0.81060 0.94239 0.85226 0.89805 0.21595 0.18448 0.21130 0.50746 0.20979 0.51276 0.24364 0.51494 0.27554 0.51369 0.25444 0.51577 0.26331 0.51289 0.20513 0.47900 0.15815 0.50674 0.28713 0.50867 0.26237 0.50747 0.25112 0.50461 0.22062 0.50658 0.28073 0.50911 0.27611 0.48939 0.19155 0.46895 0.14033 0.50618 0.25082 0.50600 0.22032 0.50562 0.21823 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 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.280261 1.302756 -0.493409 -0.590377 -0.428059 -0.593705 -0.005917 0.039098 -0.643350 -0.546554 0.275731 0.105337 -0.216856 -0.239106 -0.415527 -0.665969 -0.645304 -0.403182 -0.830707 0.282754 0.243601 0.209519 0.231873 0.220921 0.281986 0.362846 0.206125 0.228958 0.241406 0.274770 0.212692 0.214782 0.319056 0.390719 0.243004 0.273674 0.276151 0.00000 -1.02964342e+00 -1.20001524e+00 -2.65038880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6171 -3.0501 -6.7366 7.8444 -126.1543 -114.3802 -135.2246 -5.4009 3.3033 -2.3798 -0.9012 10.8729 -9.9716 -5.4009 3.3033 -2.3798 -63.9191 -10.9291 16.3711 -33.6957 -58.0431 -55.7573 -4.8884 -1.9216 1.7220 11.6617 -7452.1072 -1599.0287 -796.8874 -271.5311 32.8083 68.9218 23.8594 125.3370 48.2880 -1588.8329 -1477.0332 -385.3632 -17.0850 10.6275 -12.4865 0 -1595.0812125 7.133E-9 2.134E-5 -0.6700478,8.0836983,-7.4136505,-4.0154112,2.4559521,-1.7692926 C01 [X(C10H18N3O4P1S1)] -1.0296434 -1.2000152 -2.6503888 @ -0.000031597 0.000020660 0.000011562 0.000038600 -0.000013181 0.000019837 -0.000003635 -0.000047772 0.000047277 -0.000054732 0.000044148 0.000006861 0.000002865 0.000023300 0.000008458 -0.000035575 0.000023321 -0.000054570 0.000000690 -0.000019940 -0.000005022 -0.000031869 0.000001456 0.000007614 0.000049151 -0.000018122 0.000034183 -0.000028456 0.000019066 -0.000037474 0.000006833 -0.000037109 -0.000016808 -0.000012481 0.000007855 -0.000043900 0.000020819 0.000012614 -0.000019256 0.000029422 -0.000021231 0.000003803 0.000025958 0.000009116 0.000043847 0.000020955 0.000009638 -0.000035828 -0.000023549 0.000001910 -0.000022141 0.000068911 0.000005803 0.000009715 0.000008143 -0.000019023 -0.000012647 0.000004669 -0.000006461 0.000032422 -0.000005509 0.000009498 0.000001299 0.000004137 0.000001726 0.000012199 -0.000000042 0.000003419 -0.000021464 0.000000963 -0.000004361 0.000002213 0.000001003 -0.000011915 -0.000005206 -0.000019964 -0.000022537 0.000016216 0.000000220 0.000003780 0.000009122 -0.000010310 -0.000011800 0.000010716 -0.000001549 0.000011830 0.000019311 0.000004547 -0.000005478 0.000006865 -0.000008032 -0.000005257 0.000001205 0.000012609 -0.000001981 -0.000012028 -0.000001738 0.000003527 -0.000007715 -0.000028727 0.000032313 -0.000005189 0.000007451 0.000002067 0.000001497 -0.000003235 0.000001478 -0.000005541 -0.000006950 -0.000002357 -0.000001433 289.1634609999998 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295717 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H18N3O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1634609999998 0 1 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1440.inp" -scrdir="/scratch/" chk=000295717-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 000295717 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 32 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000293 0.000050 0.111048 0.027913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.253776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1808.4551599973 242 552 242 81 81 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.182540 0.000000 8.794915 1.735083 0.000000 7.316508 1.770804 2.760980 0.000000 6.683424 2.689969 3.137374 3.916151 0.000000 7.135194 1.586175 2.741076 2.835067 3.618795 0.000000 2.746092 4.940457 6.536177 4.742554 4.869167 5.278583 0.000000 2.678609 4.972743 6.467551 5.602805 4.229657 4.914227 2.440044 0.000000 5.091946 3.738498 5.123048 2.881210 4.358271 4.583612 2.348281 4.179113 0.000000 6.025857 1.932736 3.013680 2.700280 1.462233 3.059909 3.817349 3.816659 2.963312 0.000000 4.539061 2.873759 4.330858 3.359518 2.491872 3.454116 2.445609 2.448782 2.458898 1.500291 0.000000 4.012097 3.687815 5.224302 3.472830 3.791717 4.280926 1.373245 2.807911 1.374825 2.567976 1.439217 0.000000 9.343298 2.802388 1.495388 3.345487 3.279240 4.122589 6.974595 7.092105 5.364584 3.329132 4.809098 5.618361 0.000000 8.292809 2.805120 3.446862 1.496422 5.295768 3.326668 5.786863 6.747035 3.935888 4.151387 4.697606 4.658864 4.170446 0.000000 3.943241 3.745554 5.150201 4.583761 2.911044 3.856354 2.769442 1.363101 3.698408 2.552356 1.414993 2.420647 5.762704 5.822518 0.000000 10.815378 4.069305 2.411035 4.644255 4.518310 5.130068 8.488380 8.483767 6.864412 4.795122 6.277265 7.134994 1.525685 5.160135 7.132560 0.000000 7.836729 3.510856 4.538451 2.505194 6.031330 3.409298 5.585621 6.551153 4.161912 4.811007 4.932853 4.723064 5.500123 1.531579 5.854694 6.513521 0.000000 1.813945 5.399949 6.993038 5.597527 4.963598 5.488593 1.356803 1.370834 3.574048 4.220976 2.728590 2.328360 7.533114 6.674560 2.306834 9.005791 6.394086 0.000000 1.879630 7.789857 9.424189 7.487398 7.612303 7.912603 2.903187 4.121754 4.903737 6.692244 5.270376 4.258979 9.868831 8.327638 5.141567 11.386329 7.829423 2.843608 0.000000 6.448044 2.444698 3.226615 2.556212 2.130091 3.843451 4.010639 4.537604 2.634758 1.109647 2.149168 2.695621 3.119364 4.043202 3.407745 4.633661 4.919497 4.680374 6.851350 0.000000 8.895968 3.042289 2.124095 3.798791 2.535202 4.393405 6.658828 6.602569 5.280034 2.931418 4.422668 5.352605 1.106210 4.889380 5.274185 2.189939 6.127089 7.112772 9.519134 2.745070 0.000000 9.302979 3.023037 2.134478 2.931447 3.792769 4.481693 6.768964 7.267775 4.888181 3.466946 4.859803 5.398922 1.108352 3.697497 6.007271 2.191563 5.144104 7.509053 9.617607 2.945853 1.811700 0.000000 9.116167 2.867429 3.003539 2.125574 5.437662 3.269175 6.669915 7.356092 4.885965 4.523297 5.286168 5.488752 3.833542 1.106721 6.323312 4.555145 2.193411 7.450949 9.289774 4.499798 4.710867 3.519099 0.000000 8.771174 3.656393 4.114664 2.061828 5.915832 4.388371 6.157868 7.417272 4.066247 4.728035 5.290954 5.049265 4.508296 1.103723 6.533554 5.446036 2.201236 7.194113 8.597634 4.369368 5.250782 3.790597 1.795733 0.000000 4.766186 3.790450 4.969849 4.992022 2.636683 3.744928 3.864227 2.089491 4.618343 2.792516 2.184698 3.429746 5.642141 6.208153 1.095732 6.878894 6.310040 3.291369 6.131940 3.796066 5.100017 6.083237 6.535197 7.009173 0.000000 6.256448 3.582040 4.124391 4.674617 0.992204 4.413770 4.700729 3.876778 4.555200 2.013369 2.559387 3.813738 4.143033 6.107797 2.705151 5.352226 6.768863 4.645299 7.267182 2.560198 3.275343 4.591346 6.342346 6.682343 2.442010 0.000000 11.382099 4.939017 3.389376 5.349940 5.038671 6.126265 9.024427 9.112763 7.337136 5.377172 6.875040 7.674225 2.168651 5.921228 7.774664 1.106107 7.349735 9.586168 11.892217 5.046174 2.539472 2.546450 5.396984 6.049262 7.554902 5.757544 0.000000 11.331021 4.318955 2.664956 4.675941 5.315215 5.237344 8.929970 9.055318 7.177342 5.383876 6.812516 7.567285 2.177906 4.862759 7.722723 1.103164 6.212382 9.517967 11.820399 5.217415 3.106652 2.532534 4.098768 5.098241 7.517350 6.211476 1.794129 0.000000 10.992506 4.320329 2.645268 5.246547 4.506606 5.149664 8.837422 8.526102 7.437277 5.049864 6.501135 7.524578 2.170982 5.800348 7.163259 1.102662 7.027376 9.201518 11.730964 5.100042 2.526825 3.103373 5.137238 6.239701 6.745270 5.317063 1.793618 1.789432 0.000000 7.543687 3.213235 4.355011 2.795246 5.725706 2.646246 5.511218 6.081088 4.455186 4.633005 4.680728 4.698629 5.536755 2.178451 5.385088 6.532704 1.102721 6.105620 7.774234 4.987504 6.096798 5.396848 2.530776 3.111004 5.718418 6.465575 7.463644 6.290776 6.881476 0.000000 8.772641 4.474681 5.282833 3.456154 7.068211 4.272532 6.588732 7.597547 5.152010 5.882944 6.038775 5.786863 6.231825 2.170163 6.937401 7.083489 1.106410 7.408617 8.672185 5.951469 6.967996 5.838892 2.539966 2.545385 7.369236 7.837243 7.916673 6.627094 7.618637 1.794469 0.000000 7.112676 3.940256 5.195695 2.757630 6.189563 3.945161 4.873365 6.148849 3.539758 4.840241 4.687296 4.175823 6.038932 2.186195 5.628104 7.198373 1.104266 5.782044 6.921832 4.880782 6.537532 5.594645 3.112656 2.553373 6.253178 6.806475 7.965648 6.999256 7.753753 1.793970 1.790428 0.000000 5.075853 4.687879 6.060693 3.636767 5.354781 5.446439 2.481090 4.701067 1.020044 3.978164 3.355700 2.044907 6.267328 4.451227 4.463479 7.745479 4.510910 3.829360 4.512609 3.591445 6.218611 5.693667 5.487371 4.412234 5.456598 5.490382 8.176951 8.005744 8.373751 4.929991 5.389830 3.696614 0.000000 5.987311 3.054134 4.317832 1.913954 4.150444 4.043786 3.256963 4.773095 1.031737 2.710741 2.697062 2.085302 4.575967 2.984461 4.051941 6.035219 3.452973 4.378072 5.884014 2.291894 4.657615 4.036556 3.911017 3.106081 4.815308 4.558405 6.544100 6.260285 6.663593 3.839636 4.439095 3.022480 1.774874 0.000000 2.418206 8.864148 10.507788 8.572536 8.639955 8.923734 3.995809 4.972680 5.990513 7.766945 6.330067 5.357031 10.963291 9.373753 6.096386 12.479717 8.807343 3.792416 1.101324 7.939454 10.597214 10.717361 10.341584 9.635024 7.036671 8.250665 12.983012 12.918554 12.809778 8.737723 9.607345 7.877199 5.550225 6.970574 0.000000 2.480096 7.712265 9.263210 7.315924 7.372236 8.053805 2.798587 4.335219 4.550554 6.454193 5.132701 4.043024 9.545607 8.245060 5.191013 11.070079 7.928770 3.026611 1.098856 6.457300 9.151513 9.229608 9.227206 8.414377 6.217718 6.983966 11.485690 11.544032 11.472893 7.981133 8.803924 7.018473 4.104032 5.574394 1.811719 0.000000 2.477162 7.429313 9.103553 6.983248 7.634998 7.477759 2.790606 4.316723 4.528420 6.568917 5.181382 4.053017 9.634508 7.665941 5.204953 11.142420 7.039671 3.017077 1.098883 6.722269 9.405176 9.333769 8.654014 7.920952 6.225577 7.429295 11.700390 11.481026 11.527620 7.024225 7.812601 6.085326 4.052445 5.441086 1.812144 1.798643 0.000000 C10H18N3O4PS 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,19,13,14,15,11,12,10,18,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:6.3,7.3,8.3,10.3,12.2,13.2,15.1,18.4/rA:37SP4OOOO1N2N2NCC3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2s5;s10;s7s9s11;s3;s4;s8s11;s13;s14;s1s7s8;s1;s10;s13;s13;s14;s14;s15;s5;s16;s16;s16;s17;s17;s17;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5910626 0.1542632 0.1381723 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= 61876 LenC2= 10759 LenP2D= 32728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.47D-03 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1594.50063508539 -1594.03614758038 0.464487505013 -1594.64340622868 -0.607258648296 -1594.94560534742 -0.302199118740 -1595.05317919984 -0.107573852424 -1595.07772093310 -0.024541733260 -1595.08039898843 -0.002678055330 -1595.08115585037 -0.000756861938 -1595.08122665657 -0.000070806208 -1595.08123450381 -0.000007847232 -1595.08123403746 0.000000466348 -1595.08122269035 0.000011347107 -1595.08123536551 -0.000012675159 -1595.08123551083 -0.000000145321 -1595.08123568292 -0.000000172084 -1595.08123569619 -0.000000013272 -1595.08123569674 -0.000000000551 -1595.08123569681 -0.000000000075 -1595.08123569683 -0.000000000020 -1595.08123570 19 1.588990687518e+03 -7.374514139463e+03 2.381987056251e+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=439468267. 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= 1.30D-14 1.00D-09 XBig12= 5.76D+02 1.74D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.36D+02 1.94D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.36D-01 1.68D-01. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.74D-04 2.42D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.99D-08 7.10D-05. 11 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.94D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.87D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.635 -9.128 169.527 -8.970 -17.920 142.942 477.148 -6.746 301.562 -34.035 -70.248 307.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2947.600S 2018-04-18T06:30:47.000+02:00 -88.09512 -76.49218 -18.80243 -18.80039 -18.79378 -18.74761 -14.02612 -14.01134 -14.00461 -10.00658 -10.00351 -9.99550 -9.96849 -9.96236 -9.95762 -9.93914 -9.91798 -9.89775 -9.89478 -7.69625 -6.46335 -5.71949 -5.71389 -5.70601 -4.68048 -4.67974 -4.67777 -0.97490 -0.96167 -0.93030 -0.92519 -0.88078 -0.86574 -0.80821 -0.75257 -0.72265 -0.70185 -0.69224 -0.66292 -0.61671 -0.60227 -0.58416 -0.57146 -0.56487 -0.52445 -0.51642 -0.50162 -0.48616 -0.46522 -0.45936 -0.44471 -0.43424 -0.42944 -0.41183 -0.40517 -0.39996 -0.38978 -0.38590 -0.37673 -0.37587 -0.36556 -0.35172 -0.34863 -0.34586 -0.33634 -0.33154 -0.32821 -0.32396 -0.31124 -0.29974 -0.29541 -0.28196 -0.27001 -0.26370 -0.25667 -0.25221 -0.23918 -0.23739 -0.22200 -0.20817 -0.19777 -0.07920 -0.06057 -0.04186 -0.02019 0.00596 0.02008 0.03542 0.03918 0.04331 0.05460 0.07461 0.07816 0.08058 0.08395 0.09358 0.10807 0.11878 0.11961 0.12340 0.12872 0.13841 0.15037 0.15685 0.15876 0.16270 0.16637 0.16871 0.17385 0.17577 0.17853 0.18046 0.18422 0.19560 0.19985 0.21290 0.22914 0.23195 0.24319 0.24764 0.25371 0.25844 0.26214 0.26787 0.27293 0.27830 0.28897 0.29299 0.29727 0.30335 0.30727 0.31593 0.32175 0.32893 0.34419 0.35368 0.36250 0.36454 0.38459 0.39466 0.39901 0.40344 0.41990 0.42242 0.42768 0.44264 0.45249 0.46171 0.47248 0.49652 0.52501 0.52912 0.54462 0.55170 0.56652 0.58257 0.58854 0.59834 0.61169 0.62307 0.62697 0.65003 0.65708 0.67913 0.68325 0.69346 0.71100 0.72714 0.75401 0.75956 0.77168 0.79202 0.81290 0.81963 0.84546 0.85271 0.86717 0.87059 0.88393 0.89690 0.91314 0.92282 0.93867 0.96172 0.96329 0.97325 0.98663 0.99404 0.99655 1.03164 1.03726 1.06279 1.06944 1.07326 1.08121 1.08345 1.08532 1.09354 1.11231 1.13424 1.15330 1.16278 1.19359 1.23632 1.24456 1.25385 1.28416 1.30880 1.35487 1.44595 1.51598 1.54216 1.57338 1.66770 1.72896 4.67278 4.73501 4.78469 5.11899 5.12917 5.19950 6.27218 7.42762 22.36614 22.44711 22.46525 22.48502 22.54856 22.57284 22.59004 22.61232 22.61882 22.68813 31.47057 31.51659 31.55781 41.44189 41.47443 41.50166 41.53515 166.63978 191.68082 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 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.280284 1.302671 -0.493448 -0.590344 -0.428077 -0.593673 -0.005860 0.039165 -0.643332 -0.546341 0.275546 0.105354 -0.216785 -0.239155 -0.415499 -0.665977 -0.645261 -0.403267 -0.830726 0.282712 0.243596 0.209491 0.231874 0.220937 0.281982 0.362848 0.206123 0.228962 0.241405 0.274755 0.212674 0.214771 0.319055 0.390717 0.243006 0.273667 0.276150 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 S P O O O O N N N C C C C C C C C C C 0.280284 1.302671 -0.493448 -0.590344 -0.065229 -0.593673 -0.005860 0.039165 0.066440 -0.263629 0.275546 0.105354 0.236302 0.213656 -0.133517 0.010513 0.056939 -0.403267 -0.037902 0.00000 9.39110532e-01 1.02695098e+00 -2.75475739e+00 2.93634534e+02 -9.12804529e+00 1.69527219e+02 -8.96951884e+00 -1.79195567e+01 1.42941592e+02 -7.2699 0.0016 0.0018 0.0021 4.1887 6.3222 21.9840 29.8818 40.6023 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 21.8205 29.8338 40.5998 48.9590 57.2432 78.6129 89.1266 93.9154 108.1119 113.0491 122.7666 130.4584 145.8976 181.8752 194.0295 196.4733 208.3396 229.3584 237.4301 249.0055 253.6472 267.1370 291.1501 320.0128 335.6499 367.0003 400.3079 411.8551 425.3454 441.5193 472.1697 539.1581 544.1814 586.8357 599.2756 633.9870 656.4468 672.6097 685.4653 700.2444 732.5376 777.0264 791.2877 803.4366 822.0303 854.9475 874.3913 901.0284 939.9706 962.9984 978.2471 992.1430 1013.4446 1017.5091 1047.8978 1058.8670 1096.8532 1105.1829 1132.7309 1147.7316 1164.9892 1174.5444 1205.5764 1258.8965 1265.0013 1270.6807 1289.2511 1300.6774 1326.0232 1340.0236 1345.5294 1357.5054 1363.0702 1393.3992 1394.5497 1432.7147 1435.1558 1452.6796 1456.3786 1459.4382 1473.3698 1479.6806 1489.6104 1491.1054 1530.1157 1549.2589 1656.1262 2965.3358 2978.6325 2987.7164 2995.5225 3002.3974 3022.3051 3048.2531 3069.5952 3083.5084 3091.7500 3110.0402 3112.2499 3140.9441 3146.0495 3152.5195 3338.0678 3541.7146 3607.6548 4.5512 4.2066 3.3961 3.4610 3.6138 2.4679 2.2597 2.1698 1.9985 3.5963 3.2113 3.5061 5.9364 4.0848 4.6891 4.1513 6.4261 1.3727 2.6850 1.6856 2.7401 1.5732 3.7832 4.4783 5.8765 5.3163 6.0099 5.0347 4.3224 4.4261 4.4625 5.1593 4.7779 5.5197 1.6574 3.2557 6.8597 8.1100 8.5413 5.3035 1.2514 5.7238 6.2441 1.1169 1.0855 3.4093 3.9973 4.8800 1.4191 6.4000 1.1804 1.3066 2.9722 2.8673 6.0564 3.3641 2.1259 2.2387 1.4049 1.5477 3.5209 1.5877 1.6526 1.1532 1.1276 1.6143 2.7036 1.7964 1.8870 1.2999 1.2223 1.2458 2.1696 1.2248 1.2370 3.5187 1.0562 1.1012 1.0395 1.0395 1.0748 1.0480 1.0564 1.0874 5.1587 5.6911 1.2129 1.0834 1.0571 1.0363 1.0371 1.0609 1.0282 1.1069 1.1045 1.0985 1.0979 1.1027 1.1019 1.0923 1.1039 1.1055 1.0612 1.0660 1.0904 0.0013 0.0022 0.0033 0.0049 0.0070 0.0090 0.0106 0.0113 0.0138 0.0271 0.0285 0.0352 0.0745 0.0796 0.1040 0.0944 0.1643 0.0425 0.0892 0.0616 0.1039 0.0661 0.1889 0.2702 0.3901 0.4219 0.5674 0.5032 0.4607 0.5084 0.5862 0.8836 0.8336 1.1199 0.3507 0.7710 1.7416 2.1617 2.3645 1.5322 0.3957 2.0361 2.3035 0.4248 0.4322 1.4682 1.8007 2.3342 0.7387 3.4969 0.6656 0.7578 1.7986 1.7490 3.9183 2.2223 1.5069 1.6111 1.0621 1.2012 2.8155 1.2905 1.4152 1.0768 1.0631 1.5357 2.6477 1.7906 1.9549 1.3752 1.3038 1.3526 2.3751 1.4011 1.4174 4.2555 1.2817 1.3692 1.2991 1.3045 1.3747 1.3519 1.3810 1.4244 7.1161 8.0481 1.9601 5.6131 5.5258 5.4503 5.4829 5.6344 5.5338 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