Gaussian 09 GINC-KIMIK2032 CBGUSER 000231997 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.21569999999986 0 1 AuxInfo=1/0/N:19,18,16,17,12,13,15,10,11,14,8,9,7,6,5,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23297.inp" -scrdir="/scratch/" chk=000231997.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231997 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 2 3 5 8 14 19 7 20 9 29 30 9 10 12 13 11 15 21 14 22 16 23 17 24 15 25 18 26 18 27 28 31 32 33 1.4504 1.4488 1.7252 1.7281 1.3756 1.4488 1.443 1.0301 1.3994 1.0112 1.0071 1.4337 1.3995 1.3987 1.3981 1.4062 1.3954 1.0987 1.4028 1.0857 1.3977 1.0967 1.3986 1.0957 1.4025 1.0828 1.3997 1.0889 1.3989 1.0892 1.0908 1.094 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 14 1 1 7 9 9 29 5 5 9 1 1 12 6 6 7 7 7 15 9 9 14 8 8 16 8 8 17 4 4 11 10 10 14 12 12 18 13 13 18 16 16 17 4 4 4 31 31 32 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 8 5 8 8 19 7 20 20 29 30 30 9 10 10 12 13 13 7 11 11 15 21 21 14 22 22 16 23 23 17 24 24 11 15 15 14 25 25 18 26 26 18 27 27 17 28 28 31 32 33 32 33 33 119.3559 104.2454 110.1332 109.0076 109.6669 103.0729 117.9744 117.7162 118.1136 112.217 117.6361 117.9407 114.2638 117.9384 122.4131 119.6476 119.5751 120.1425 120.2804 120.974 119.5996 119.3349 121.3242 119.5645 119.0912 118.9856 121.6871 119.309 119.9058 120.0859 120.0066 119.8528 120.3597 119.7869 112.4619 125.1932 122.3423 118.3262 119.7746 121.8989 119.8424 120.022 120.1349 119.8834 119.9411 120.1752 120.234 119.8728 119.893 110.2915 110.3099 101.7826 111.9055 111.0197 111.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 5 5 19 19 14 14 14 1 1 20 20 29 29 30 30 5 5 10 10 5 5 9 9 1 1 13 13 1 1 12 12 6 6 7 7 7 7 21 21 9 9 22 22 8 8 23 23 8 8 24 24 4 4 11 11 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 14 14 19 19 19 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 20 7 20 7 20 12 13 12 13 12 13 11 15 31 32 33 9 10 9 10 7 11 7 11 6 11 6 11 15 21 15 21 16 23 16 23 17 24 17 24 14 22 14 22 14 25 14 25 4 15 4 15 18 26 18 26 18 27 18 27 10 25 10 25 17 28 17 28 16 28 16 28 -173.9074 -34.0055 -45.415 94.4869 71.0353 -149.0628 -9.9165 169.5823 -143.1921 36.3067 100.8275 -79.6738 -178.7327 1.8512 61.3998 -62.7235 179.29 -126.4452 53.8961 91.4097 -88.249 18.454 -165.0469 161.8492 -21.6517 -5.5283 177.9635 174.1402 -2.368 -178.4499 -0.0972 1.897 -179.7503 179.8383 0.3038 0.3403 -179.1943 -179.9205 -0.195 -0.4253 179.3002 -174.7576 3.6745 1.7992 -179.7686 -0.8382 179.3685 -179.1985 1.0081 179.794 -0.7708 1.324 -179.2408 -0.0893 -179.7785 179.4456 -0.2435 0.2593 -179.9603 -179.4678 0.3126 179.6249 -0.5864 0.2636 -179.9477 -0.0752 -179.9025 179.6135 -0.2137 -0.0099 179.8173 -179.7898 0.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9599 LenP2D= 30707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00210 0.00423 0.01035 0.01092 0.01341 0.01677 0.01731 0.01821 0.01868 0.01941 0.02023 0.02029 0.02075 0.02084 0.02099 0.02102 0.02106 0.02108 0.02112 0.02115 0.02123 0.02130 0.02141 0.02269 0.02299 0.02789 0.05514 0.09303 0.10015 0.10275 0.10647 0.13119 0.14212 0.15757 0.15861 0.15941 0.15977 0.15999 0.16003 0.16003 0.16009 0.16025 0.16039 0.16068 0.16159 0.16636 0.17818 0.20542 0.21975 0.22020 0.22400 0.23120 0.23635 0.24711 0.24880 0.25143 0.25744 0.27246 0.27323 0.27801 0.33867 0.33946 0.34053 0.34202 0.34370 0.34412 0.34734 0.34915 0.34944 0.35325 0.35772 0.38773 0.39063 0.41182 0.41637 0.41674 0.41866 0.42740 0.43735 0.45037 0.45573 0.45686 0.45777 0.45796 0.45906 0.46073 0.46388 0.46619 0.49952 0.51528 0.60572 0.94920 RFO step: Lambda=-3.44681438D-08. 1 2 3 0.00244763 0.00000211 0.00000000 0.00000085 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.12347 3.12339 4.49887 3.59333 2.63351 2.77709 2.59676 1.96660 2.59337 1.93289 1.92010 2.76819 2.71307 2.65436 2.65560 2.67204 2.63465 2.07241 2.66284 2.06772 2.67433 2.06925 2.67324 2.07012 2.71071 2.06471 2.67391 2.06983 2.67557 2.07023 2.07048 2.09032 2.08961 2.07738 2.10566 1.95304 1.83995 1.79553 1.84039 1.92425 2.06852 1.83547 1.55114 1.96703 2.04331 2.13147 2.10683 2.02413 2.20044 2.05855 2.06049 2.06617 2.15645 2.04436 2.14685 2.09194 2.12897 2.06177 2.09244 2.09224 2.11922 2.07171 2.05669 2.09576 2.13033 2.05667 2.09524 2.13078 2.00665 2.15565 2.12088 2.07301 2.09733 2.11259 2.09728 2.08851 2.09738 2.09716 2.08922 2.09675 2.10206 2.09051 2.09055 1.94052 1.93834 1.82985 1.92043 1.91585 1.91698 -2.19408 -0.21763 0.09149 2.06794 2.04728 -2.25946 -0.41523 2.71405 -2.66090 0.46838 1.69565 -1.45826 3.10360 -0.03516 1.09145 -1.05321 -3.12258 -1.62166 1.50798 2.99929 -0.15426 -0.04572 3.08643 -3.12732 0.00483 0.01398 -3.11848 -3.11667 0.03405 3.10833 -0.03389 -0.04543 3.09553 3.13813 0.02678 0.00953 -3.10182 -3.13526 -0.02706 -0.00670 3.10149 3.13901 0.00327 -0.01227 3.13518 0.03370 -3.13159 -3.10725 0.01065 -3.13894 -0.00011 -0.00304 3.13579 -0.00201 -3.13698 3.10871 -0.02627 -0.00367 3.12641 -3.11114 0.01894 3.12841 0.01073 -0.01018 -3.12786 -0.00794 -3.13738 3.12700 -0.00243 0.01086 3.14029 -3.11916 0.01027 0.00002 -0.00008 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00003 0.00006 0.00132 -0.00001 -0.00004 -0.00001 -0.00020 -0.00004 -0.00004 0.00003 -0.00001 0.00011 0.00010 0.00001 -0.00004 -0.00003 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00033 0.00030 0.00002 -0.00093 0.00012 0.00099 0.00004 -0.00089 -0.00049 0.00014 -0.00017 0.00003 0.00012 -0.00002 0.00007 -0.00006 -0.00013 0.00016 -0.00003 -0.00010 0.00007 0.00003 0.00002 -0.00004 0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00012 -0.00014 -0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00083 0.00075 -0.00007 -0.00016 -0.00001 -0.00009 0.00104 0.00120 0.00135 0.00152 0.00194 0.00211 -0.00025 -0.00029 0.00013 0.00010 0.00011 -0.00061 -0.00095 0.00029 -0.00005 0.00007 0.00015 0.00038 0.00046 -0.00027 -0.00035 0.00004 -0.00003 0.00041 0.00031 0.00006 -0.00004 0.00016 0.00013 -0.00002 -0.00005 -0.00015 -0.00008 0.00003 0.00010 -0.00009 0.00003 -0.00001 0.00011 -0.00004 -0.00013 0.00006 -0.00003 -0.00001 0.00003 -0.00012 -0.00009 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00005 -0.00010 -0.00003 0.00004 0.00013 0.00000 0.00008 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00005 -0.00006 -0.00003 0.00000 -0.00008 -0.00028 -0.00008 0.00003 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 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0.00012 0.00011 -0.00003 -0.00005 0.00008 -0.00002 0.00004 -0.00007 0.00000 -0.00005 0.00010 0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00007 -0.00007 0.00004 0.00004 0.00003 -0.00002 0.00104 -0.00008 -0.00001 0.00001 -0.00023 -0.00003 0.00000 0.00004 -0.00002 0.00007 0.00007 0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00034 -0.00020 0.00016 -0.00062 0.00013 0.00107 0.00014 -0.00078 -0.00063 0.00020 -0.00018 0.00003 0.00014 -0.00010 0.00013 -0.00002 -0.00012 0.00013 0.00000 -0.00013 0.00011 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00014 -0.00015 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00055 0.00051 -0.00046 -0.00051 -0.00020 -0.00024 0.00079 0.00105 0.00103 0.00129 0.00122 0.00148 -0.00050 -0.00044 0.00038 0.00037 0.00036 -0.00069 -0.00103 0.00031 -0.00003 0.00019 0.00031 0.00035 0.00047 -0.00010 -0.00021 0.00022 0.00010 0.00031 0.00030 -0.00004 -0.00005 0.00015 0.00027 -0.00013 -0.00001 -0.00025 -0.00013 0.00003 0.00015 -0.00018 -0.00006 -0.00006 0.00006 -0.00006 -0.00009 -0.00004 -0.00008 0.00002 -0.00004 -0.00010 -0.00015 0.00014 0.00010 0.00001 -0.00002 0.00006 0.00003 -0.00007 -0.00010 0.00004 0.00008 0.00010 0.00014 -0.00005 -0.00008 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 3.12350 3.12337 4.49991 3.59324 2.63350 2.77710 2.59653 1.96656 2.59338 1.93292 1.92008 2.76826 2.71314 2.65438 2.65555 2.67200 2.63459 2.07240 2.66284 2.06771 2.67431 2.06925 2.67325 2.07011 2.71074 2.06470 2.67392 2.06983 2.67555 2.07023 2.07048 2.09032 2.08959 2.07738 2.10532 1.95284 1.84011 1.79491 1.84051 1.92532 2.06866 1.83469 1.55051 1.96723 2.04313 2.13151 2.10696 2.02403 2.20057 2.05852 2.06037 2.06630 2.15645 2.04423 2.14696 2.09196 2.12897 2.06174 2.09248 2.09222 2.11924 2.07171 2.05668 2.09575 2.13034 2.05667 2.09538 2.13063 2.00659 2.15569 2.12090 2.07302 2.09736 2.11256 2.09728 2.08850 2.09738 2.09716 2.08920 2.09676 2.10205 2.09051 2.09056 1.94050 1.93834 1.82985 1.92044 1.91583 1.91699 -2.19353 -0.21712 0.09103 2.06744 2.04708 -2.25970 -0.41444 2.71510 -2.65987 0.46967 1.69686 -1.45678 3.10311 -0.03560 1.09184 -1.05284 -3.12223 -1.62234 1.50695 2.99960 -0.15429 -0.04553 3.08674 -3.12697 0.00530 0.01389 -3.11869 -3.11645 0.03416 3.10864 -0.03360 -0.04547 3.09547 3.13828 0.02705 0.00940 -3.10182 -3.13550 -0.02719 -0.00667 3.10165 3.13883 0.00321 -0.01233 3.13523 0.03364 -3.13168 -3.10729 0.01057 -3.13892 -0.00015 -0.00314 3.13564 -0.00187 -3.13688 3.10872 -0.02630 -0.00361 3.12644 -3.11121 0.01884 3.12845 0.01081 -0.01008 -3.12772 -0.00799 -3.13745 3.12699 -0.00248 0.01081 3.14027 -3.11919 0.01028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.009875 0.002448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.164760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 2 3 5 8 14 19 7 20 9 29 30 9 10 12 13 11 15 21 14 22 16 23 17 24 15 25 18 26 18 27 28 31 32 33 1.6529 1.6528 2.3807 1.9015 1.3936 1.4696 1.3741 1.0407 1.3724 1.0228 1.0161 1.4649 1.4357 1.4046 1.4053 1.414 1.3942 1.0967 1.4091 1.0942 1.4152 1.095 1.4146 1.0955 1.4344 1.0926 1.415 1.0953 1.4159 1.0955 1.0957 1.1062 1.1058 1.0993 -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 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 2 2 2 3 3 5 14 1 1 7 9 9 29 5 5 9 1 1 12 6 6 7 7 7 15 9 9 14 8 8 16 8 8 17 4 4 11 10 10 14 12 12 18 13 13 18 16 16 17 4 4 4 31 31 32 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 8 5 8 8 19 7 20 20 29 30 30 9 10 10 12 13 13 7 11 11 15 21 21 14 22 22 16 23 23 17 24 24 11 15 15 14 25 25 18 26 26 18 27 27 17 28 28 31 32 33 32 33 33 120.6456 111.901 105.4212 102.8764 105.4463 110.2516 118.5173 105.1648 88.8735 112.7027 117.0728 122.1244 120.7123 115.9744 126.0762 117.9461 118.0574 118.383 123.5556 117.1333 123.0053 119.8592 121.9812 118.131 119.8878 119.8764 121.4224 118.7004 117.8394 120.0782 122.0588 117.8383 120.0483 122.0846 114.9724 123.5097 121.5177 118.7747 120.1684 121.0427 120.1652 119.6628 120.1709 120.1583 119.7035 120.1349 120.4392 119.7776 119.7795 111.1834 111.0586 104.8426 110.0323 109.7699 109.8346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 5 5 19 19 14 14 14 1 1 20 20 29 29 30 30 5 5 10 10 5 5 9 9 1 1 13 13 1 1 12 12 6 6 7 7 7 7 21 21 9 9 22 22 8 8 23 23 8 8 24 24 4 4 11 11 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 14 14 19 19 19 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 20 7 20 7 20 12 13 12 13 12 13 11 15 31 32 33 9 10 9 10 7 11 7 11 6 11 6 11 15 21 15 21 16 23 16 23 17 24 17 24 14 22 14 22 14 25 14 25 4 15 4 15 18 26 18 26 18 27 18 27 10 25 10 25 17 28 17 28 16 28 16 -125.7115 -12.4691 5.2421 118.4845 117.3004 -129.4572 -23.7908 155.5038 -152.4582 26.8364 97.1535 -83.5519 177.8234 -2.0148 62.5357 -60.3445 -178.9108 -92.9141 86.4007 171.8469 -8.8384 -2.6196 176.8395 -179.1822 0.277 0.8012 -178.6758 -178.5718 1.9512 178.0944 -1.942 -2.6029 177.3606 179.8015 1.5343 0.5463 -177.7209 -179.6369 -1.5505 -0.3839 177.7025 179.8522 0.1875 -0.7028 179.6325 1.9309 -179.4268 -178.032 0.6103 -179.8479 -0.0062 -0.1742 179.6676 -0.115 -179.736 178.1157 -1.5053 -0.2101 179.13 -178.2552 1.0849 179.2449 0.6149 -0.583 -179.213 -0.455 -179.7584 179.164 -0.1393 0.6223 179.9256 -178.715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21569999999986 AuxInfo=1/0/N:19,18,16,17,12,13,15,10,11,14,8,9,7,6,5,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450383 0.000000 1.448829 2.502604 0.000000 6.602919 7.914991 6.400860 0.000000 1.725239 2.512279 2.589160 5.599369 0.000000 4.242597 4.978647 5.136554 4.732076 2.833518 0.000000 2.715566 3.841834 3.046033 4.159088 1.442974 2.465595 0.000000 1.728128 2.610651 2.602081 6.616727 2.704001 4.155687 3.291882 0.000000 3.839916 4.880266 4.369210 3.614857 2.465035 1.399414 1.433742 3.931950 0.000000 3.251934 4.499611 2.909359 3.701144 2.491109 3.731409 1.399483 3.973235 2.449338 0.000000 4.996347 6.164835 5.254800 2.309650 3.752898 2.424813 2.451212 4.963891 1.406193 2.815398 0.000000 2.707156 2.929767 3.800505 7.747755 3.600099 4.655833 4.400601 1.398674 4.816317 5.273400 5.922750 0.000000 2.714356 3.890556 3.029552 5.844499 3.392997 4.322860 3.388894 1.398127 3.835903 3.788773 4.514949 2.425516 0.000000 5.264566 6.553092 5.130769 1.375560 4.231068 3.697672 2.788743 5.402518 2.420122 2.402350 1.402789 6.563233 4.788582 0.000000 4.558921 5.864229 4.119580 2.466372 3.769389 4.231782 2.436401 5.001068 2.834932 1.395369 2.457625 6.303956 4.484176 1.402514 0.000000 4.007762 4.323105 4.955031 8.161232 4.775078 5.238569 5.340860 2.420561 5.490441 6.196560 6.419589 1.397677 2.800515 7.118525 7.039608 0.000000 4.013002 5.024889 4.392192 6.380719 4.620632 4.943498 4.542726 2.420216 4.652794 4.993651 5.147657 2.799578 1.398574 5.523626 5.469224 2.426497 0.000000 4.519629 5.196183 5.191444 7.544105 5.193152 5.366238 5.397299 2.791520 5.416806 6.076936 6.073710 2.420648 2.421270 6.660118 6.678943 1.399671 1.398913 0.000000 7.337138 8.685595 6.862225 1.448848 6.503963 6.060945 5.078554 7.464964 4.836196 4.259671 3.653575 8.698536 6.617726 2.420960 2.866872 9.145557 7.193671 8.464366 0.000000 2.390086 2.697485 3.176894 6.078643 1.030120 3.173869 2.065772 3.612601 2.973947 2.984356 4.246348 4.349601 4.410720 4.727891 4.249538 5.584323 5.631895 6.128143 6.961890 0.000000 3.038380 4.195666 2.292432 4.610014 2.727699 4.623410 2.164008 4.069343 3.445873 1.098675 3.913993 5.402662 4.025571 3.398592 2.155201 6.440586 5.338101 6.411076 4.929694 3.112165 0.000000 5.916347 7.031227 6.276514 2.481248 4.642975 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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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74090 1.22757 0.97499 1.00612 1.15329 0.38803 1.79935 1.80087 1.79912 0.20812 0.20780 0.20816 0.74194 0.76387 0.73761 0.35081 0.44420 0.33458 1.13252 0.85906 0.95624 1.01987 1.07025 1.15147 1.19369 0.34952 0.40743 0.43517 1.13252 0.85907 0.95579 1.01959 1.17561 1.22654 1.01305 0.42048 0.44599 0.28933 1.13228 0.85939 0.94302 0.89152 1.06243 1.23894 1.15122 0.23906 0.42701 0.31830 1.15925 0.83095 0.80849 0.85427 0.95438 1.06995 1.06212 0.21049 0.41198 0.37595 1.15912 0.83125 0.82244 0.77050 1.02752 1.08701 1.02529 0.27267 0.34844 0.30169 1.17423 0.81410 0.74171 0.36834 0.80872 0.87909 0.92385 -0.02026 0.07572 0.08541 1.17421 0.81387 0.74954 0.51199 0.92414 0.86394 0.89142 0.08522 -0.08221 0.13429 1.17443 0.81393 0.76848 0.34248 0.89280 0.84046 0.82723 -0.03469 0.07626 -0.03408 1.17438 0.81396 0.75253 0.55099 0.88526 0.84218 0.89463 -0.00408 0.20826 0.10809 1.17421 0.81411 0.73897 0.55028 0.88882 0.88612 0.90011 0.15159 0.22987 0.22517 1.17438 0.81403 0.75467 0.54969 0.87623 0.94288 0.80022 0.13526 0.05094 0.19057 1.17438 0.81400 0.75773 0.52509 0.89518 0.91815 0.80478 0.19941 -0.06627 0.18458 1.17445 0.81397 0.78161 0.28545 0.77945 0.83883 0.92707 0.00033 0.07319 -0.04678 1.17422 0.81416 0.73974 0.52196 0.90439 0.86675 0.90541 0.11498 0.18901 0.19310 1.17438 0.81414 0.75702 0.51132 0.89531 0.91341 0.81341 0.16778 -0.03489 0.19225 1.17438 0.81412 0.75739 0.51387 0.88263 0.92649 0.81276 0.08845 0.05069 0.19354 1.17442 0.81412 0.76024 0.52388 0.87061 0.94730 0.79258 0.05086 0.14140 0.14697 1.17432 0.81428 0.75162 0.68042 0.87514 0.97172 0.80484 0.16265 0.19942 0.10468 0.47729 0.16579 0.50685 0.21388 0.51428 0.22969 0.50758 0.20552 0.50921 0.20658 0.51925 0.23092 0.51697 0.23851 0.51673 0.23807 0.51709 0.24172 0.49542 0.18654 0.50462 0.20371 0.51670 0.25780 0.51726 0.26012 0.51449 0.24280 1.7366 -4.9867 1.3032 5.4389 -110.8596 -117.1144 -114.6301 15.2520 -14.5296 2.1089 3.3417 -2.9130 -0.4287 15.2520 -14.5296 2.1089 78.5025 -61.7937 24.1115 14.3307 -59.1925 -26.9415 26.4270 -27.9537 10.1792 -5.4915 -4520.0017 -1534.3417 -902.0019 97.8248 -277.6806 83.7677 53.6934 -21.8442 -28.5586 -1139.7336 -950.2397 -412.3767 -26.9836 -3.2697 -43.6029 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 0 264.21569999999986 AuxInfo=1/0/N:19,15,10,11,14,7,9,5,6,4;18,16,17,12,13,8,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:33S3O1O1ON2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652872 0.000000 1.652825 2.872084 0.000000 6.667244 7.922176 5.719915 0.000000 2.380698 3.366785 3.186427 5.605095 0.000000 3.858569 5.392945 3.919901 4.812244 2.692667 0.000000 3.044270 4.213411 3.124396 4.237067 1.374145 2.421330 0.000000 1.901506 2.831821 2.832254 7.784294 3.523830 4.046314 4.319820 0.000000 3.779337 5.235258 3.553977 3.673798 2.407760 1.372354 1.464864 4.560425 0.000000 3.790849 4.653238 3.554885 3.734772 2.504591 3.719473 1.435697 5.385221 2.485609 0.000000 4.912309 6.356608 4.290111 2.363434 3.706134 2.448823 2.491515 5.752133 1.413983 2.842299 0.000000 2.846269 3.077507 4.073178 9.088091 4.322186 5.126072 5.364832 1.404625 5.734060 6.430566 7.009952 0.000000 2.851496 4.087421 3.100006 7.513806 4.172940 3.752947 4.653454 1.405282 4.453931 5.780351 5.465566 2.475866 0.000000 5.379149 6.623293 4.605167 1.393595 4.216378 3.718762 2.845674 6.562787 2.443352 2.434498 1.409114 7.821605 6.435012 0.000000 4.918889 5.882278 4.297272 2.491384 3.762642 4.234363 2.474936 6.421229 2.863338 1.394195 2.481240 7.582714 6.589499 1.434446 0.000000 4.164439 4.468386 5.201580 10.055899 5.501928 5.824935 6.505834 2.415024 6.653688 7.667403 7.895305 1.415194 2.843434 8.844431 8.758573 0.000000 4.167526 5.209438 4.485471 8.671415 5.387386 4.674225 5.938304 2.415076 5.598461 7.135522 6.574877 2.843423 1.414615 7.656095 7.921448 2.456974 0.000000 4.683719 5.361773 5.366512 9.868300 5.947883 5.628416 6.745930 2.782226 6.592367 7.968949 7.703460 2.453034 2.453209 8.769133 8.903831 1.414974 1.415852 0.000000 7.495745 8.564751 6.485411 1.469574 6.516877 6.141946 5.153206 8.812378 4.902217 4.281706 3.719177 10.100252 8.652976 2.461153 2.889032 11.158094 9.877936 11.056110 0.000000 2.579402 3.029780 3.566922 6.150888 1.040677 3.726212 2.018696 3.966766 3.317008 2.633891 4.499811 4.555966 4.857304 4.763375 4.014363 5.838677 6.075705 6.487756 6.884154 0.000000 3.836512 4.301944 3.809575 4.642711 2.765893 4.594656 2.179132 5.609709 3.475041 1.096670 3.938651 6.508582 6.229364 3.434745 2.161075 7.834729 7.606323 8.309791 4.947893 2.463431 0.000000 5.694108 7.224157 5.002977 2.541125 4.597853 2.740594 3.496074 6.271209 2.193126 3.935759 1.094188 7.544428 5.758215 2.159565 3.459761 8.281367 6.709462 7.912291 4.008601 5.468249 5.032087 0.000000 2.940193 2.600527 4.383506 9.450948 4.347671 5.677586 5.513805 2.171104 6.133184 6.455344 7.448319 1.095000 3.455544 8.131182 7.706918 2.201558 3.937625 3.457938 10.367438 4.326886 6.354004 8.098295 0.000000 2.948370 4.408768 2.641443 6.596405 4.083667 3.296891 4.231791 2.171759 3.841659 5.267835 4.659429 3.455649 1.095462 5.609636 5.892465 3.938107 2.201690 3.458866 7.740276 4.866941 5.842194 4.892940 4.338528 0.000000 5.682354 6.455600 4.996467 2.776469 4.659160 5.326848 3.462039 7.302556 3.955861 2.160692 3.470678 8.438492 7.529231 2.206312 1.092597 9.664256 8.887742 9.860195 2.577285 4.737449 2.489774 4.357714 8.487993 6.825871 0.000000 5.022656 5.055255 6.172340 11.077196 6.293117 6.778471 7.393748 3.411992 7.619685 8.540808 8.900387 2.176399 3.938710 9.837877 9.691127 1.095306 3.448993 2.181669 12.165552 6.520547 8.629178 9.305934 2.538699 5.033286 10.579293 0.000000 5.027903 6.185433 5.079887 8.764632 6.118438 4.959158 6.496029 3.412579 5.933113 7.683532 6.739126 3.938833 2.176493 7.879847 8.319991 3.448757 1.095518 2.182248 10.016848 6.896468 8.261389 6.701189 5.032873 2.539504 9.297281 4.352845 0.000000 5.779362 6.415340 6.420766 10.776548 6.977191 6.478687 7.768015 3.877875 7.526501 9.019515 8.599305 3.443653 3.443748 9.720181 9.925782 2.177726 2.178536 1.095652 12.002255 7.532007 9.386748 8.719945 4.365580 4.366515 10.898095 2.509598 2.510035 0.000000 3.396404 4.821247 3.876010 5.689734 2.248372 1.022840 2.537042 3.413772 2.051162 3.963545 3.345807 4.325396 3.354644 4.494139 4.757949 5.035479 4.239732 4.994610 6.952091 3.246812 4.656763 3.750232 4.827119 3.199426 5.831732 5.929824 4.704838 5.869167 0.000000 4.700411 6.279796 4.618205 4.971035 3.705470 1.016071 3.368014 4.617926 2.097317 4.571891 2.702533 5.689084 4.042330 4.097433 4.878360 6.191649 4.738544 5.775329 6.391041 4.738881 5.513466 2.570766 6.361030 3.518727 5.959060 7.154079 4.805759 6.508456 1.772054 0.000000 7.760978 8.718509 6.932661 2.134956 6.539517 6.441511 5.220538 9.182372 5.158095 4.221034 4.110054 10.401427 9.157317 2.796890 2.879686 11.516635 10.416034 11.520491 1.106152 6.790382 4.758249 4.528682 10.576165 8.318824 2.369774 12.482801 10.635383 12.491956 7.178423 6.776261 0.000000 7.185679 8.151536 6.053267 2.133117 6.517568 6.397002 5.195026 8.586642 5.120398 4.198786 4.076714 9.878062 8.477045 2.779587 2.874594 10.978296 9.746809 10.917697 1.105773 6.812105 4.731108 4.491215 10.112127 7.561733 2.382638 11.984666 9.921979 11.889289 7.146269 6.730311 1.812260 0.000000 8.447047 9.574458 7.361993 2.048359 7.499082 6.858433 6.126243 9.668116 5.709299 5.344843 4.410276 10.987785 9.394154 3.327167 3.958981 11.987121 10.557599 11.790690 1.099300 7.922831 6.042766 4.454608 11.314458 8.431315 3.671542 13.016392 10.600842 12.697207 7.735524 6.973029 1.804061 1.804466 0.000000 0.7489523 0.1663581 0.1507515 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= 220 221 221 221 221 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9199 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1235.03551457964 -1235.22624731230 -0.190732732656 -1235.36994760110 -0.143700288799 -1234.57023122542 0.799716375674 -1235.54889575987 -0.978664534452 -1235.60411681742 -0.055221057544 -1235.62213111350 -0.018014296084 -1235.62380854378 -0.001677430277 -1235.62396500221 -0.000156458432 -1235.62397258326 -0.000007581050 -1235.62386784938 0.000104733878 -1235.62386810714 -0.000000257761 -1235.62386827051 -0.000000163370 -1235.62386848124 -0.000000210726 -1235.62386851291 -0.000000031669 -1235.62386851565 -0.000000002746 -1235.62386851584 -0.000000000184 -1235.62386851586 -0.000000000023 -1235.62386851582 0.000000000038 -1235.62386852 19 1.232457023337e+03 -6.097862386592e+03 2.031000431491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83235885e-01 -1.96193760e+00 5.12702772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044843029 -0.067962820 0.071854812 -0.138665693 0.097056346 0.065553528 0.068452442 0.039853060 -0.166373196 0.010273668 -0.007890392 0.002180892 0.043980867 -0.003053708 0.033471280 -0.004189671 0.000812095 -0.009315083 -0.003834343 -0.004114874 0.009181986 -0.012320499 -0.056693320 0.001516891 -0.003437764 -0.000802694 0.009230705 -0.004384310 0.009336232 -0.009302606 -0.006158059 0.007147170 -0.001765840 -0.010412997 0.012269323 0.010346588 0.015400844 0.004308034 -0.009194522 -0.002346934 -0.007433879 0.008260784 0.004642724 0.001153096 -0.004690295 -0.005906928 -0.001890887 0.002550757 0.004178352 -0.004684714 -0.003578425 -0.002576708 -0.011492606 0.000486007 0.004999538 -0.008660976 0.008222694 -0.014352407 0.001535127 -0.004213630 0.000572389 -0.001784578 0.003644562 0.002830992 -0.003312796 0.003267409 0.001468819 0.001063907 -0.000894771 -0.000928291 0.000841221 -0.000335694 0.003858019 0.001573204 -0.005580961 -0.003358247 -0.000593410 0.001852402 0.002471765 -0.001900456 -0.001795129 -0.000884230 -0.003212780 0.000020038 -0.008279844 0.007625628 -0.001543654 0.006839926 -0.007791430 0.006572356 0.003598611 0.007192911 -0.003822978 -0.001008593 -0.000065293 -0.009177824 0.004633532 0.001574257 -0.006629082 0.166373196 0.029824895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.71105235408 -1235.71132369994 -0.000271345857 -1235.71100383141 0.000319868532 -1235.71130958443 -0.000305753021 -1235.71133690202 -0.000027317590 -1235.71133933681 -0.000002434786 -1235.71132600952 0.000013327290 -1235.71132610078 -0.000000091262 -1235.71132557903 0.000000521744 -1235.71132597570 -0.000000396669 -1235.71132635793 -0.000000382226 -1235.71132636693 -0.000000008999 -1235.71132636900 -0.000000002068 -1235.71132636935 -0.000000000358 -1235.71132636937 -0.000000000013 -1235.71132636941 -0.000000000043 -1235.71132637 16 1.230583215920e+03 -5.903501192255e+03 1.935942119204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.229377 -18.814496 -18.742266 -18.740298 -14.027751 -14.016655 -9.988843 -9.974935 -9.965391 -9.950113 -9.944565 -9.926670 -9.924115 -9.923304 -9.923025 -9.922195 -9.921841 -9.920184 -9.913174 -7.823001 -5.843768 -5.841763 -5.837387 -0.990073 -0.923628 -0.873627 -0.842596 -0.821533 -0.793632 -0.769773 -0.699895 -0.696938 -0.691484 -0.674445 -0.632010 -0.605691 -0.581523 -0.561853 -0.551129 -0.533909 -0.504807 -0.493802 -0.476680 -0.466277 -0.442015 -0.433028 -0.429298 -0.419894 -0.418641 -0.400246 -0.398508 -0.391923 -0.390221 -0.387858 -0.371931 -0.361935 -0.360379 -0.343387 -0.337291 -0.328601 -0.320535 -0.317713 -0.297323 -0.286087 -0.250529 -0.243663 -0.241882 -0.238163 -0.221591 -0.216947 -0.213121 -0.205105 -0.177704 -0.130770 -0.062698 -0.052532 -0.038361 -0.019530 -0.004572 0.011342 0.027396 0.031321 0.051584 0.077424 0.084166 0.086601 0.089556 0.101674 0.109765 0.118393 0.123109 0.132856 0.142452 0.145107 0.151343 0.156569 0.156898 0.160065 0.182365 0.186018 0.203320 0.210834 0.216781 0.218617 0.221165 0.245674 0.250331 0.260048 0.265637 0.271638 0.278062 0.281338 0.287882 0.308306 0.319099 0.320536 0.324884 0.330530 0.340310 0.347238 0.350097 0.361080 0.363942 0.370849 0.373125 0.378503 0.379338 0.382100 0.399122 0.401497 0.404334 0.408611 0.411715 0.415492 0.422253 0.429660 0.437743 0.447653 0.459472 0.462959 0.476580 0.486845 0.497147 0.511027 0.534295 0.562379 0.571374 0.576724 0.587388 0.593272 0.603528 0.610736 0.631663 0.646087 0.655526 0.662693 0.676072 0.684369 0.698215 0.699788 0.707562 0.742831 0.764303 0.766909 0.776151 0.794495 0.808445 0.817003 0.829503 0.850354 0.870676 0.879497 0.893371 0.911349 0.913451 0.919931 0.952384 0.970962 0.984224 0.989858 0.995294 1.012955 1.032618 1.036927 1.047084 1.064230 1.088171 1.106521 1.117267 1.144601 1.153209 1.211986 1.242140 1.256177 1.292144 1.321159 1.365905 1.411007 1.421441 1.468900 1.502084 1.590545 1.775918 5.108318 5.139347 5.192821 7.385056 22.257913 22.266490 22.497391 22.519249 22.527492 22.541279 22.559792 22.624091 22.631522 22.660004 22.688583 22.755563 22.761002 31.476324 31.525521 41.418108 41.460981 41.539307 191.622223 121.097402 29.116241 29.119843 29.119945 22.045809 22.048322 15.957272 15.956438 15.958200 15.954997 15.953926 15.954618 15.954842 15.954966 15.956150 15.956149 15.956342 15.954522 15.953392 18.403326 17.464846 17.470474 17.477187 2.549798 2.593315 1.830033 2.853825 1.953067 1.530157 1.649335 1.761387 1.655359 1.625554 1.726445 1.772582 2.452911 1.443520 1.487817 1.601342 1.844948 1.434123 1.515818 1.250818 1.473832 1.488407 1.546518 1.184734 1.573249 1.447146 1.262619 1.389505 1.467436 1.200026 1.470919 1.602428 1.631055 2.145559 1.490584 1.166321 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74116 1.22718 0.97988 1.00378 1.16031 0.64427 1.79611 1.79460 1.79859 0.20972 0.20955 0.20983 0.68274 0.66870 0.70770 0.43841 0.37373 0.50791 1.13287 0.85894 0.97872 1.01557 1.07618 0.98565 1.18759 0.43443 0.38899 0.50428 1.13287 0.85894 0.97977 1.01577 1.06530 1.16781 1.01430 0.42637 0.48714 0.40130 1.13233 0.85935 0.94657 0.90089 1.02658 1.18041 1.22114 0.21732 0.37205 0.40061 1.15995 0.83021 0.88688 0.87313 0.93651 1.01640 0.90625 0.23122 0.20725 0.39340 1.15905 0.83133 0.81698 0.76761 1.02889 0.99031 1.13291 0.28110 0.20670 0.45054 1.17433 0.81403 0.76276 0.34526 0.84502 0.89841 0.84695 0.01024 0.08899 0.16941 1.17449 0.81391 0.75207 0.60869 0.86691 0.86288 0.82685 0.01992 -0.01914 0.21729 1.17446 0.81396 0.77458 0.32560 0.88880 0.88515 0.77190 -0.09539 -0.10440 0.12230 1.17441 0.81401 0.75571 0.54843 0.90010 0.92518 0.77430 0.04394 0.13754 0.16308 1.17421 0.81415 0.73782 0.55495 0.88781 0.92180 0.85943 0.14241 0.20032 0.24328 1.17440 0.81408 0.75639 0.53798 0.88220 0.96380 0.76384 -0.01256 0.17370 0.18647 1.17439 0.81407 0.75609 0.53529 0.93878 0.89752 0.77574 0.18144 -0.05986 0.21643 1.17452 0.81398 0.78376 0.31532 0.77344 0.93459 0.80283 -0.02367 -0.08249 0.12631 1.17429 0.81417 0.74640 0.52210 0.91474 0.89085 0.84012 0.09635 0.09502 0.25338 1.17443 0.81416 0.75797 0.52035 0.91805 0.90791 0.77379 0.15993 -0.05250 0.23319 1.17443 0.81416 0.75716 0.52134 0.89259 0.93486 0.77350 -0.01002 0.14603 0.21539 1.17444 0.81418 0.75869 0.52231 0.90339 0.92798 0.76628 0.07308 0.06718 0.21490 1.17435 0.81431 0.74928 0.69176 0.85710 0.87453 0.90337 0.15930 0.15608 0.15674 0.49777 0.23282 0.51277 0.25479 0.50954 0.23693 0.50682 0.20603 0.50688 0.21034 0.51445 0.24060 0.51451 0.24801 0.51490 0.24967 0.51504 0.25175 0.47780 0.15913 0.49371 0.19452 0.51152 0.26171 0.51090 0.25524 0.51239 0.23731 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.845823 -0.563226 -0.549573 -0.257249 -0.441203 -0.665413 0.044612 -0.123874 0.443040 -0.236714 -0.536188 -0.240297 -0.229893 0.381407 -0.347427 -0.207298 -0.219432 -0.222441 -0.536822 0.269409 0.232445 0.253529 0.287151 0.282781 0.244956 0.237479 0.235437 0.233210 0.363074 0.311771 0.226771 0.233862 0.250295 0.00000 1.54255240e+00 -1.20230104e+00 1.30790501e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9208 -3.0559 3.3244 5.9802 -88.4034 -105.6111 -126.6973 19.3693 -14.7270 -1.4580 18.5005 1.2928 -19.7933 19.3693 -14.7270 -1.4580 83.8416 -8.1482 25.0762 16.9643 16.5253 -17.2216 23.3492 4.9504 24.2605 -22.8944 -5871.9991 -1423.0934 -655.5844 -194.6167 -375.3643 -471.6969 105.3179 81.5786 91.3114 -1381.5407 -1313.1217 -372.0364 -33.3136 6.6337 -217.1672 0 -1235.7113264 5.958E-9 1.617E-5 13.7546826,0.9611876,-14.7158702,14.400581,-10.9491755,-1.0839507 C01[X(C13H14N2O3S1)] 1.5425524 -1.202301 1.307905 @ 0.000046442 -0.000089783 -0.000015595 0.000010930 0.000036018 -0.000013877 -0.000044984 0.000038785 0.000045263 0.000006165 0.000005687 0.000014197 0.000034001 0.000007839 -0.000017267 -0.000009725 -0.000016816 0.000012198 -0.000029813 0.000012929 0.000002170 0.000017651 -0.000015492 -0.000022254 0.000007964 -0.000001996 0.000002971 0.000006432 -0.000001925 -0.000009534 -0.000002788 0.000000997 -0.000002321 -0.000003608 0.000008535 0.000013506 0.000000890 0.000032901 -0.000002507 -0.000004913 -0.000006815 -0.000000707 -0.000010038 0.000004523 0.000001202 0.000002429 0.000011710 -0.000003448 -0.000013045 -0.000003922 0.000010811 0.000007236 -0.000001978 -0.000004631 0.000002604 -0.000013898 -0.000009385 -0.000016683 -0.000009414 -0.000003684 0.000002002 -0.000000918 0.000000208 -0.000002829 -0.000000727 0.000002544 -0.000002542 0.000003181 -0.000007284 -0.000003353 -0.000008872 0.000003393 0.000000198 -0.000007490 -0.000000287 -0.000001959 0.000006117 -0.000002993 -0.000001330 0.000003135 0.000001612 -0.000002305 0.000006221 0.000002195 -0.000004653 0.000012984 -0.000005353 0.000001162 0.000008696 0.000000587 0.000003567 -0.000007424 0.000002031 0.000002821 -0.000006115 0.000003998 0.000002074 -0.000006677 0.000002242 264.21569999999986 AuxInfo=1/0/N:19,15,10,11,14,7,9,5,6,4;18,16,17,12,13,8,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:33S3O1O1ON2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231997 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:19,15,10,11,14,7,9,5,6,4;18,16,17,12,13,8,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:33S3O1O1ON2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24503.inp" -scrdir="/scratch/" chk=000231997-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 000231997 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000038 0.096664 0.030046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.529218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.2645229943 226 524 226 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 AuxInfo=1/0/N:19,15,10,11,14,7,9,5,6,4;18,16,17,12,13,8,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:33S3O1O1ON2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652872 0.000000 1.652824 2.872084 0.000000 6.667244 7.922176 5.719915 0.000000 2.380699 3.366786 3.186428 5.605095 0.000000 3.858569 5.392946 3.919901 4.812244 2.692667 0.000000 3.044271 4.213412 3.124396 4.237067 1.374145 2.421330 0.000000 1.901506 2.831820 2.832253 7.784293 3.523830 4.046314 4.319820 0.000000 3.779337 5.235258 3.553977 3.673797 2.407760 1.372354 1.464864 4.560425 0.000000 3.790849 4.653239 3.554886 3.734771 2.504591 3.719473 1.435698 5.385221 2.485610 0.000000 4.912309 6.356608 4.290111 2.363434 3.706133 2.448823 2.491515 5.752133 1.413983 2.842299 0.000000 2.846269 3.077506 4.073178 9.088090 4.322186 5.126072 5.364832 1.404625 5.734060 6.430566 7.009952 0.000000 2.851496 4.087421 3.100006 7.513807 4.172940 3.752948 4.653455 1.405282 4.453931 5.780352 5.465567 2.475865 0.000000 5.379148 6.623293 4.605167 1.393595 4.216377 3.718761 2.845674 6.562786 2.443351 2.434499 1.409114 7.821604 6.435012 0.000000 4.918889 5.882279 4.297272 2.491384 3.762642 4.234363 2.474936 6.421228 2.863338 1.394194 2.481240 7.582713 6.589499 1.434447 0.000000 4.164439 4.468385 5.201579 10.055899 5.501928 5.824935 6.505834 2.415024 6.653687 7.667403 7.895305 1.415193 2.843433 8.844430 8.758573 0.000000 4.167526 5.209438 4.485471 8.671415 5.387386 4.674225 5.938305 2.415077 5.598461 7.135523 6.574878 2.843423 1.414615 7.656094 7.921448 2.456974 0.000000 4.683719 5.361773 5.366512 9.868301 5.947884 5.628417 6.745931 2.782227 6.592367 7.968950 7.703461 2.453034 2.453209 8.769133 8.903831 1.414974 1.415851 0.000000 7.495745 8.564752 6.485412 1.469574 6.516877 6.141947 5.153206 8.812378 4.902217 4.281707 3.719177 10.100253 8.652976 2.461154 2.889033 11.158094 9.877936 11.056111 0.000000 2.579402 3.029781 3.566923 6.150888 1.040677 3.726211 2.018695 3.966765 3.317008 2.633891 4.499811 4.555965 4.857304 4.763375 4.014362 5.838676 6.075705 6.487756 6.884154 0.000000 3.836512 4.301944 3.809575 4.642711 2.765893 4.594656 2.179132 5.609709 3.475042 1.096670 3.938651 6.508582 6.229364 3.434745 2.161075 7.834728 7.606323 8.309791 4.947894 2.463431 0.000000 5.694109 7.224158 5.002977 2.541124 4.597853 2.740595 3.496074 6.271209 2.193127 3.935760 1.094189 7.544428 5.758215 2.159565 3.459761 8.281367 6.709462 7.912292 4.008602 5.468249 5.032087 0.000000 2.940193 2.600527 4.383506 9.450948 4.347672 5.677586 5.513805 2.171105 6.133184 6.455345 7.448319 1.095000 3.455543 8.131182 7.706917 2.201557 3.937624 3.457938 10.367438 4.326886 6.354003 8.098296 0.000000 2.948370 4.408767 2.641443 6.596405 4.083667 3.296891 4.231791 2.171759 3.841659 5.267836 4.659429 3.455649 1.095463 5.609635 5.892465 3.938107 2.201690 3.458866 7.740276 4.866940 5.842194 4.892940 4.338528 0.000000 5.682354 6.455600 4.996467 2.776469 4.659159 5.326848 3.462039 7.302555 3.955860 2.160691 3.470677 8.438491 7.529231 2.206312 1.092597 9.664255 8.887742 9.860195 2.577286 4.737449 2.489774 4.357714 8.487993 6.825871 0.000000 5.022656 5.055255 6.172340 11.077196 6.293118 6.778471 7.393749 3.411993 7.619685 8.540809 8.900388 2.176400 3.938710 9.837877 9.691127 1.095307 3.448992 2.181669 12.165552 6.520548 8.629178 9.305934 2.538700 5.033286 10.579293 0.000000 5.027904 6.185434 5.079887 8.764633 6.118439 4.959158 6.496030 3.412580 5.933113 7.683532 6.739127 3.938834 2.176493 7.879846 8.319991 3.448758 1.095519 2.182249 10.016848 6.896468 8.261389 6.701190 5.032874 2.539505 9.297281 4.352845 0.000000 5.779363 6.415340 6.420766 10.776548 6.977191 6.478687 7.768016 3.877876 7.526501 9.019516 8.599306 3.443653 3.443748 9.720181 9.925782 2.177727 2.178536 1.095652 12.002255 7.532008 9.386748 8.719946 4.365581 4.366515 10.898095 2.509598 2.510035 0.000000 3.396404 4.821247 3.876009 5.689735 2.248372 1.022840 2.537043 3.413771 2.051163 3.963546 3.345807 4.325395 3.354644 4.494139 4.757949 5.035478 4.239732 4.994610 6.952091 3.246811 4.656763 3.750233 4.827118 3.199425 5.831732 5.929824 4.704838 5.869167 0.000000 4.700412 6.279796 4.618205 4.971035 3.705470 1.016071 3.368014 4.617926 2.097317 4.571891 2.702533 5.689084 4.042331 4.097432 4.878360 6.191649 4.738545 5.775330 6.391041 4.738881 5.513466 2.570766 6.361031 3.518727 5.959060 7.154080 4.805759 6.508456 1.772055 0.000000 7.760978 8.718510 6.932662 2.134956 6.539517 6.441511 5.220538 9.182372 5.158095 4.221034 4.110054 10.401427 9.157318 2.796891 2.879687 11.516635 10.416035 11.520492 1.106152 6.790382 4.758250 4.528683 10.576166 8.318824 2.369774 12.482802 10.635384 12.491956 7.178424 6.776261 0.000000 7.185678 8.151537 6.053267 2.133117 6.517567 6.397001 5.195025 8.586642 5.120398 4.198786 4.076713 9.878062 8.477045 2.779587 2.874594 10.978295 9.746809 10.917697 1.105773 6.812105 4.731108 4.491214 10.112127 7.561733 2.382638 11.984667 9.921979 11.889289 7.146269 6.730311 1.812260 0.000000 8.447047 9.574459 7.361994 2.048359 7.499082 6.858433 6.126243 9.668116 5.709299 5.344844 4.410276 10.987785 9.394155 3.327167 3.958982 11.987121 10.557599 11.790691 1.099300 7.922831 6.042766 4.454608 11.314458 8.431315 3.671542 13.016393 10.600842 12.697208 7.735524 6.973029 1.804062 1.804466 0.000000 C13H14N2O3S 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 0 264.21569999999986 AuxInfo=1/0/N:19,15,10,11,14,7,9,5,6,4;18,16,17,12,13,8,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:33S3O1O1ON2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1;s6s7;s7;s9;s8;s8;s4s11;s10s14;s12;s13;s16s17;s4;s5;s10;s11;s12;s13;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7489523 0.1663581 0.1507515 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= 10731 NPrTT= 54396 LenC2= 9199 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 216 216 216 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1235.10128919910 -1235.24425214412 -0.142962945019 -1234.89070165474 0.353550489381 -1234.21799995955 0.672701695186 -1235.07169973345 -0.853699773898 -1235.53425777456 -0.462558041113 -1235.42819792173 0.106059852835 -1235.67948911382 -0.251291192094 -1235.70174576859 -0.022256654767 -1235.71009704600 -0.008351277413 -1235.71100649963 -0.000909453628 -1235.71126418361 -0.000257683982 -1235.71127697821 -0.000012794601 -1235.71128043981 -0.000003461596 -1235.71135100302 -0.000070563211 -1235.71132980305 0.000021199965 -1235.71135114635 -0.000021343300 -1235.71135171816 -0.000000571811 -1235.71135194698 -0.000000228813 -1235.71135201810 -0.000000071120 -1235.71135202039 -0.000000002297 -1235.71135202088 -0.000000000486 -1235.71135202093 -0.000000000048 -1235.71135202091 0.000000000018 -1235.71135202 24 1.230582963089e+03 -5.903500492835e+03 1.935941654731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858106. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.00D+03 5.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.87D+03 6.38D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.15D+01 4.75D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.32D-03 8.56D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.71D-07 6.51D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.01D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.30D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.787 -14.830 198.679 -5.075 3.636 123.855 1115.228 -262.404 562.727 92.903 -42.707 352.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2366.900S 2017-12-20T19:43:27.000+01:00 -88.22937 -18.81450 -18.74227 -18.74030 -14.02776 -14.01666 -9.98885 -9.97495 -9.96539 -9.95012 -9.94457 -9.92668 -9.92412 -9.92331 -9.92303 -9.92220 -9.92184 -9.92019 -9.91318 -7.82300 -5.84377 -5.84176 -5.83739 -0.99008 -0.92363 -0.87363 -0.84260 -0.82154 -0.79364 -0.76978 -0.69990 -0.69694 -0.69149 -0.67445 -0.63201 -0.60569 -0.58153 -0.56186 -0.55113 -0.53391 -0.50481 -0.49381 -0.47669 -0.46628 -0.44202 -0.43303 -0.42930 -0.41990 -0.41864 -0.40025 -0.39851 -0.39192 -0.39022 -0.38786 -0.37193 -0.36194 -0.36038 -0.34339 -0.33730 -0.32860 -0.32054 -0.31772 -0.29733 -0.28609 -0.25053 -0.24366 -0.24189 -0.23817 -0.22159 -0.21695 -0.21313 -0.20511 -0.17771 -0.13077 -0.06270 -0.05254 -0.03837 -0.01953 -0.00457 0.01134 0.02739 0.03134 0.05158 0.07742 0.08416 0.08659 0.08955 0.10167 0.10976 0.11839 0.12310 0.13285 0.14245 0.14510 0.15133 0.15657 0.15689 0.16006 0.18237 0.18601 0.20328 0.21080 0.21676 0.21861 0.22113 0.24566 0.25031 0.26004 0.26563 0.27158 0.27800 0.28132 0.28787 0.30832 0.31903 0.32050 0.32485 0.33053 0.34032 0.34724 0.35008 0.36104 0.36393 0.37084 0.37311 0.37847 0.37934 0.38207 0.39911 0.40148 0.40433 0.40858 0.41168 0.41549 0.42225 0.42965 0.43771 0.44765 0.45947 0.46296 0.47656 0.48683 0.49712 0.51102 0.53429 0.56237 0.57139 0.57674 0.58740 0.59328 0.60355 0.61075 0.63168 0.64610 0.65553 0.66269 0.67610 0.68436 0.69821 0.69978 0.70756 0.74280 0.76431 0.76690 0.77615 0.79451 0.80841 0.81703 0.82949 0.85036 0.87067 0.87949 0.89338 0.91135 0.91344 0.91993 0.95239 0.97095 0.98423 0.98988 0.99530 1.01294 1.03261 1.03692 1.04708 1.06422 1.08817 1.10650 1.11726 1.14459 1.15319 1.21193 1.24213 1.25617 1.29213 1.32112 1.36592 1.41101 1.42142 1.46891 1.50208 1.59055 1.77591 5.10833 5.13936 5.19280 7.38506 22.25791 22.26648 22.49739 22.51924 22.52748 22.54127 22.55978 22.62409 22.63152 22.66000 22.68858 22.75556 22.76100 31.47632 31.52552 41.41810 41.46097 41.53930 191.62223 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.845950 -0.563218 -0.549624 -0.257250 -0.441227 -0.665325 0.044510 -0.123820 0.442774 -0.236688 -0.536006 -0.240368 -0.230002 0.381531 -0.347514 -0.207266 -0.219434 -0.222456 -0.536808 0.269422 0.232449 0.253508 0.287183 0.282827 0.244970 0.237470 0.235434 0.233227 0.363062 0.311767 0.226759 0.233865 0.250299 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 O O O N N C C C C C C C C C C C C C 0.845950 -0.563218 -0.549624 -0.257250 -0.171805 0.009504 0.044510 -0.123820 0.442774 -0.004239 -0.282499 0.046815 0.052825 0.381531 -0.102544 0.030205 0.016000 0.010771 0.174115 0.00000 1.22885032e+00 -1.73281420e+00 1.01172182e+00 4.09787313e+02 -1.48303334e+01 1.98679235e+02 -5.07501606e+00 3.63564140e+00 1.23854923e+02 -3.8157 -0.0021 -0.0012 0.0014 4.0385 6.7695 13.7798 17.4273 36.7775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3435 17.3820 36.7090 48.6429 65.4909 83.5001 102.4127 114.5550 146.7469 150.8960 202.7174 218.0044 220.3419 237.5443 244.5310 321.8025 332.9677 354.7296 375.8728 385.9679 395.8307 404.3442 433.2757 453.4803 493.3763 499.7386 541.7399 570.3450 603.5043 624.9955 649.7789 655.5963 695.4854 703.6720 745.0839 757.0909 763.5821 773.3337 797.6801 851.8529 855.0821 870.9210 897.4449 919.4836 932.1544 935.6911 977.6252 980.9281 982.4601 1000.9307 1007.5368 1045.1026 1054.9737 1072.1836 1085.0290 1110.3779 1148.4417 1163.8033 1169.9080 1174.1850 1205.3615 1289.4967 1298.5580 1308.0235 1323.2215 1382.6329 1428.2773 1432.1195 1438.1472 1450.4596 1468.8760 1471.0146 1481.5720 1501.6369 1538.7064 1577.4220 1594.4898 1599.9355 1635.6046 2974.0137 3069.0604 3130.5550 3133.9700 3135.4959 3140.7113 3150.6813 3158.9855 3159.6540 3169.5775 3178.6170 3343.3149 3492.0970 3672.2146 5.2091 5.9371 4.9694 5.3484 5.3745 4.1773 9.2681 4.8941 6.3828 6.6468 2.0521 2.8431 3.6085 6.0258 2.4256 5.6110 3.4587 8.1001 5.5085 4.3498 8.5267 2.8348 4.3720 1.5651 2.0530 3.6935 5.0629 3.9127 6.4420 3.1086 4.5186 1.3113 2.3639 6.0990 2.1356 1.4684 7.1949 4.2214 2.1088 1.3053 1.6861 3.2228 1.6913 5.2488 1.3545 1.3648 5.8977 3.0784 1.3913 1.3365 4.3903 2.0562 1.5035 1.5365 1.6461 1.2557 1.3894 1.2647 1.0563 1.1246 2.0778 1.4862 1.3094 2.8039 3.4066 8.8907 3.7403 2.2136 1.4129 2.0461 1.0922 1.0697 2.4594 3.9202 5.9850 5.6325 1.3855 6.8798 4.9323 1.0322 1.1046 1.0852 1.0979 1.0922 1.0882 1.0925 1.0964 1.0922 1.1014 1.0943 1.0762 1.0483 1.1003 0.0005 0.0011 0.0039 0.0075 0.0136 0.0172 0.0573 0.0378 0.0810 0.0892 0.0497 0.0796 0.1032 0.2003 0.0855 0.3423 0.2259 0.6005 0.4585 0.3818 0.7871 0.2731 0.4836 0.1896 0.2944 0.5435 0.8754 0.7499 1.3824 0.7154 1.1240 0.3321 0.6737 1.7793 0.6985 0.4959 2.4717 1.4874 0.7906 0.5581 0.7263 1.4403 0.8026 2.6146 0.6934 0.7040 3.3211 1.7452 0.7912 0.7889 2.6258 1.3233 0.9859 1.0407 1.1418 0.9122 1.0796 1.0093 0.8518 0.9135 1.7786 1.4561 1.3009 2.8265 3.5143 10.0138 4.4955 2.6749 1.7217 2.5362 1.3885 1.3638 3.1807 5.2082 8.3489 8.2574 2.0754 10.3760 7.7743 5.3792 6.1302 6.2662 6.3535 6.3266 6.3241 6.3896 6.4465 6.4244 6.5193 6.5144 7.0877 7.5318 8.7419 1.2614 0.9000 0.4883 1.1755 3.2070 1.6001 24.1339 18.8899 4.6061 2.3670 14.2412 0.7922 7.8058 12.9775 6.6241 4.5088 5.3344 23.4890 9.2687 8.9180 72.6174 1.8358 7.0020 119.1076 5.0892 74.1067 38.4303 2.0629 0.0087 1.5994 5.5931 91.1846 14.1489 6.5881 14.5153 69.5019 61.3389 23.0413 21.8754 6.6132 30.9656 110.8275 29.1910 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