Gaussian 09 GINC-KIMIK2031 CBGUSER 000036941 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.2083999999998 0 1 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18997.inp" -scrdir="/scratch/" chk=000036941.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036941 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 6 7 19 30 19 8 20 11 12 9 10 13 19 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.4511 1.4503 1.7213 1.7699 1.3602 0.9811 1.2337 1.4307 1.0277 1.3829 1.383 1.3948 1.3949 1.3949 1.4572 1.3949 1.0863 1.3949 1.0855 1.3948 1.0854 1.3949 1.0868 1.3948 1.0861 1.395 1.0861 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 6 19 1 1 8 1 1 11 6 6 9 8 8 13 8 8 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 4 4 5 1 1 1 1 1 1 4 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 3 6 7 6 7 7 30 8 20 20 11 12 12 9 10 10 13 19 19 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 5 9 9 119.7898 108.915 106.8377 110.0758 107.7741 101.9084 111.8446 118.7223 116.0707 115.4452 119.1329 119.1419 121.7252 120.9909 119.0067 120.0024 120.0012 121.3087 118.69 119.9983 121.2168 118.7742 119.147 121.9814 118.8686 119.1324 122.0661 118.8013 119.9963 121.8261 118.1724 119.996 120.0094 119.994 119.9914 120.0171 119.9913 120.0079 119.9997 119.9925 120.0057 120.0224 119.9715 119.9961 120.0001 120.0038 122.3179 112.3641 125.318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 30 30 1 1 20 20 1 1 12 12 1 1 11 11 6 6 10 10 6 6 9 9 8 8 19 19 8 8 13 13 8 8 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 19 19 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 20 8 20 8 20 11 12 11 12 11 12 5 9 9 10 9 10 15 22 15 22 16 23 16 23 13 19 13 19 14 21 14 21 17 24 17 24 4 5 4 5 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 29 165.7346 21.2919 -61.0778 154.4794 53.0788 -91.364 -24.195 155.864 -154.144 25.915 90.007 -89.934 0.108 -179.8374 -113.1908 66.7514 31.4668 -148.591 -179.9315 -0.561 0.0079 179.3784 179.935 -0.2166 -0.0044 179.844 179.9467 -0.0744 0.0051 179.9839 -179.9451 1.2565 -0.0023 -178.8007 -0.0051 179.1479 -179.9845 -0.8315 149.9622 -29.9811 -30.0587 149.998 -0.0006 -179.7035 178.8271 -0.8759 -0.0112 179.819 -179.4015 0.4287 0.0043 -179.9879 -179.8491 0.1587 0.0023 179.7607 -179.1813 0.5771 0.0006 -179.758 179.7036 -0.055 0.0113 179.9329 -179.819 0.1026 -0.0078 -179.9294 179.9844 0.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 9081 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.05D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00205 0.00521 0.01063 0.01735 0.01803 0.01997 0.02012 0.02109 0.02151 0.02155 0.02157 0.02157 0.02158 0.02160 0.02162 0.02170 0.02183 0.02192 0.02227 0.02246 0.02268 0.02314 0.04610 0.07036 0.09734 0.10656 0.12691 0.13578 0.14170 0.15814 0.15865 0.15980 0.15995 0.16000 0.16002 0.16008 0.16044 0.16151 0.16361 0.18631 0.20896 0.21082 0.21959 0.22007 0.22144 0.22627 0.23546 0.24337 0.24834 0.25195 0.25542 0.28193 0.33843 0.35181 0.35260 0.35266 0.35269 0.35273 0.35328 0.35341 0.35375 0.35634 0.37207 0.38908 0.42347 0.42550 0.42816 0.45085 0.45450 0.46305 0.46361 0.46465 0.46744 0.48025 0.48200 0.48870 0.51159 0.51732 0.53932 0.59088 0.81986 0.86563 0.96042 RFO step: Lambda=-5.31878411D-08. 1 2 3 0.00197200 0.00000164 0.00000000 0.00000115 0.00000099 0.00000099 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.06322 3.07249 3.44223 3.58423 2.63892 1.87938 2.40593 2.63160 1.97191 2.65381 2.65115 2.73409 2.69621 2.68950 2.77276 2.65326 2.06540 2.67145 2.06866 2.67376 2.06842 2.64930 2.06655 2.68287 2.07092 2.67562 2.06875 2.67281 2.06880 2.06725 2.06973 2.13708 1.77700 1.89974 1.93896 1.87531 1.80865 1.89398 2.23033 1.99178 2.05875 2.04936 2.06338 2.16990 2.06957 2.14701 2.06656 2.08891 2.09240 2.10185 2.10111 2.08464 2.09613 2.04802 2.11033 2.12466 2.04833 2.10569 2.12881 2.11425 2.05766 2.11127 2.11866 2.07402 2.09044 2.09742 2.08737 2.09838 2.09725 2.08713 2.09879 2.07666 2.10338 2.10307 2.10523 2.08862 2.08928 2.09049 1.99492 2.19777 -2.94765 0.11844 -0.64511 2.42098 1.36377 -1.85333 -0.53682 2.57059 -2.88514 0.22227 1.34430 -1.83148 -0.01025 3.12865 -3.10032 0.03239 0.11929 -3.03118 3.12714 0.00511 0.02202 -3.10001 -3.12615 -0.01276 -0.02130 3.09209 3.11550 -0.03345 -0.01762 3.11661 -3.11287 0.08352 0.01985 -3.06694 0.00125 3.14121 -3.13294 0.00701 3.13021 -0.01426 -0.01879 3.11992 -0.00579 -3.13416 3.08064 -0.04773 -0.00635 -3.14123 3.11551 -0.01937 0.00491 3.14023 -3.10808 0.02724 0.01304 3.14130 -3.12686 0.00139 -0.01092 -3.13917 3.11733 -0.01093 -0.00868 -3.13950 3.12616 -0.00466 0.00943 3.14025 -3.12585 0.00497 -0.00007 -0.00004 0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 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 -0.00007 0.00005 0.00018 0.00021 0.00006 0.00001 -0.00006 0.00006 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00009 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00014 0.00000 0.00018 0.00020 0.00001 -0.00029 0.00000 -0.00014 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00001 0.00007 -0.00008 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00118 -0.00177 0.00113 -0.00182 0.00108 -0.00187 -0.00026 -0.00027 -0.00022 -0.00023 -0.00032 -0.00033 0.00006 -0.00011 -0.00232 -0.00265 0.00073 0.00041 0.00005 0.00007 0.00006 0.00009 -0.00004 -0.00013 -0.00006 -0.00014 -0.00038 -0.00046 -0.00008 -0.00016 0.00033 0.00042 0.00001 0.00010 0.00007 0.00008 0.00015 0.00017 -0.00005 -0.00024 -0.00014 -0.00032 0.00007 -0.00004 -0.00002 -0.00013 -0.00001 -0.00004 -0.00004 -0.00007 0.00000 0.00000 0.00009 0.00008 0.00001 -0.00004 -0.00001 -0.00005 -0.00008 -0.00003 0.00004 0.00008 -0.00004 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00005 0.00001 -0.00009 -0.00004 0.00034 -0.00011 -0.00005 -0.00001 0.00003 0.00003 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 0.00006 0.00007 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00007 0.00009 -0.00002 -0.00001 0.00005 -0.00004 0.00002 0.00003 -0.00005 0.00003 0.00007 -0.00009 0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00044 -0.00001 -0.00044 0.00008 -0.00035 0.00015 0.00014 0.00015 0.00014 0.00006 0.00005 0.00007 0.00009 -0.00037 -0.00066 0.00007 -0.00022 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00013 -0.00001 -0.00014 -0.00024 -0.00015 0.00004 0.00013 0.00027 0.00009 -0.00003 -0.00020 0.00001 -0.00003 -0.00007 -0.00012 0.00043 0.00045 0.00051 0.00053 -0.00004 0.00000 0.00014 0.00018 0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00002 0.00011 0.00011 -0.00008 0.00007 -0.00003 0.00012 0.00009 -0.00006 0.00005 -0.00010 -0.00002 0.00001 -0.00008 -0.00005 0.00004 0.00000 0.00004 0.00001 -0.00016 0.00001 0.00052 0.00010 0.00001 0.00000 -0.00002 0.00009 0.00008 -0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00006 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00014 -0.00005 0.00012 0.00027 0.00008 -0.00032 -0.00006 -0.00015 -0.00006 0.00000 -0.00005 0.00008 -0.00003 0.00003 0.00004 -0.00008 0.00005 0.00004 -0.00009 0.00005 0.00010 -0.00015 0.00003 0.00004 -0.00007 0.00001 0.00008 -0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00117 -0.00222 0.00112 -0.00226 0.00116 -0.00222 -0.00010 -0.00012 -0.00007 -0.00009 -0.00025 -0.00027 0.00013 -0.00002 -0.00270 -0.00331 0.00080 0.00019 0.00006 0.00009 0.00008 0.00011 -0.00004 -0.00026 -0.00006 -0.00028 -0.00062 -0.00061 -0.00004 -0.00003 0.00059 0.00051 -0.00002 -0.00010 0.00009 0.00005 0.00008 0.00005 0.00037 0.00021 0.00038 0.00021 0.00003 -0.00004 0.00012 0.00005 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00020 0.00019 -0.00007 0.00003 -0.00004 0.00007 0.00002 -0.00009 0.00009 -0.00002 -0.00006 0.00000 -0.00009 -0.00002 0.00008 0.00001 0.00009 0.00002 3.06306 3.07250 3.44276 3.58433 2.63894 1.87938 2.40591 2.63169 1.97199 2.65379 2.65114 2.73415 2.69616 2.68949 2.77281 2.65328 2.06537 2.67149 2.06867 2.67376 2.06843 2.64933 2.06655 2.68285 2.07093 2.67562 2.06876 2.67284 2.06881 2.06725 2.06973 2.13694 1.77695 1.89987 1.93923 1.87539 1.80833 1.89393 2.23018 1.99171 2.05875 2.04930 2.06346 2.16987 2.06961 2.14705 2.06649 2.08896 2.09245 2.10176 2.10116 2.08475 2.09598 2.04805 2.11037 2.12459 2.04834 2.10577 2.12871 2.11424 2.05765 2.11130 2.11866 2.07399 2.09046 2.09742 2.08732 2.09843 2.09727 2.08711 2.09879 2.07664 2.10340 2.10307 2.10520 2.08865 2.08928 2.09050 1.99488 2.19780 -2.94649 0.11622 -0.64399 2.41872 1.36492 -1.85555 -0.53692 2.57047 -2.88522 0.22218 1.34404 -1.83175 -0.01012 3.12863 -3.10302 0.02909 0.12009 -3.03099 3.12720 0.00521 0.02209 -3.09990 -3.12619 -0.01302 -0.02136 3.09181 3.11488 -0.03406 -0.01766 3.11658 -3.11228 0.08403 0.01983 -3.06704 0.00134 3.14126 -3.13286 0.00706 3.13059 -0.01405 -0.01841 3.12013 -0.00576 -3.13420 3.08076 -0.04768 -0.00636 -3.14122 3.11546 -0.01940 0.00489 3.14020 -3.10788 0.02743 0.01297 3.14133 -3.12690 0.00146 -0.01090 -3.13927 3.11742 -0.01095 -0.00874 -3.13950 3.12607 -0.00468 0.00951 3.14026 -3.12576 0.00499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.007020 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.347989e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 6 7 19 30 19 8 20 11 12 9 10 13 19 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.621 1.6259 1.8216 1.8967 1.3965 0.9945 1.2732 1.3926 1.0435 1.4043 1.4029 1.4468 1.4268 1.4232 1.4673 1.404 1.093 1.4137 1.0947 1.4149 1.0946 1.4019 1.0936 1.4197 1.0959 1.4159 1.0947 1.4144 1.0948 1.0939 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 6 19 1 1 8 1 1 11 6 6 9 8 8 13 8 8 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 4 4 5 1 1 1 1 1 1 4 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 3 6 7 6 7 7 30 8 20 20 11 12 12 9 10 10 13 19 19 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 5 9 9 122.4458 101.8144 108.8473 111.0945 107.4476 103.6278 108.5173 127.7884 114.1203 117.9579 117.4194 118.2229 124.326 118.5779 123.0148 118.4054 119.6856 119.8858 120.4272 120.3848 119.4412 120.0993 117.3427 120.9132 121.7343 117.3606 120.6473 121.9716 121.1377 117.8952 120.967 121.39 118.8323 119.7733 120.1732 119.5973 120.2284 120.1634 119.5839 120.2518 118.9838 120.5149 120.4968 120.621 119.6692 119.707 119.7763 114.3005 125.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 30 30 1 1 20 20 1 1 12 12 1 1 11 11 6 6 10 10 6 6 9 9 8 8 19 19 8 8 13 13 8 8 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 19 19 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 8 20 8 20 8 20 11 12 11 12 11 12 5 9 9 10 9 10 15 22 15 22 16 23 16 23 13 19 13 19 14 21 14 21 17 24 17 24 4 5 4 5 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 -168.888 6.786 -36.9621 138.7119 78.1381 -106.188 -30.7575 147.2841 -165.3066 12.735 77.0226 -104.9358 -0.5873 179.2587 -177.6352 1.856 6.835 -173.6738 179.172 0.293 1.2615 -177.6174 -179.1152 -0.7311 -1.2203 177.1638 178.5052 -1.9164 -1.0098 178.5687 -178.3545 4.7854 1.1375 -175.7226 0.0716 179.9779 -179.5045 0.4018 179.348 -0.8171 -1.0767 178.7582 -0.3317 -179.5739 176.5076 -2.7346 -0.3637 -179.9792 178.5054 -1.1101 0.2812 179.922 -178.08 1.5608 0.7473 179.983 -179.1561 0.0796 -0.6256 -179.8614 178.6096 -0.6262 -0.4974 -179.8802 179.1157 -0.2672 0.5403 179.9229 -179.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451053 0.000000 1.450287 2.509970 0.000000 5.105924 5.765422 6.142702 0.000000 3.993307 4.295476 5.224179 2.272947 0.000000 1.721329 2.586096 2.603875 4.137363 2.783074 0.000000 1.769917 2.593454 2.608275 4.363516 3.994706 2.711622 0.000000 2.716060 3.884215 3.197754 3.589650 2.955989 1.430728 3.107815 0.000000 3.739979 4.768748 4.436220 2.341348 2.392518 2.459198 3.597159 1.394835 0.000000 3.305081 4.636221 3.148994 4.713404 4.328763 2.434808 3.810795 1.394915 2.416024 0.000000 2.725494 2.920110 3.833732 4.183358 3.865234 3.482439 1.382926 4.006822 4.153767 4.963731 0.000000 2.725686 3.827648 2.948763 4.629167 4.814960 3.481867 1.383011 3.346806 3.745422 3.653367 2.415920 0.000000 4.913768 6.066535 5.368985 2.721762 3.565108 3.732256 4.591823 2.415967 1.394866 2.789803 5.199746 4.359129 0.000000 4.591459 5.962963 4.366025 4.913515 5.071953 3.716283 4.761046 2.416056 2.789813 1.394930 5.867066 4.280276 2.416072 0.000000 4.023773 4.296841 4.969671 4.270939 4.607718 4.677158 2.395257 4.913217 4.765694 5.810604 1.394885 2.789873 5.559479 6.477594 0.000000 4.023773 4.958407 4.323641 4.708460 5.429069 4.676643 2.395116 4.391502 4.414255 4.740288 2.789586 1.394845 4.782447 5.084900 2.416034 0.000000 5.262260 6.573427 5.340058 4.091242 4.765501 4.220276 5.093934 2.789690 2.415977 2.415967 5.968336 4.598660 1.394915 1.394845 6.366390 5.104560 0.000000 4.535660 5.147116 5.166776 4.536147 5.338538 5.171877 2.765744 5.074989 4.881444 5.716557 2.415977 2.416072 5.368942 6.138073 1.394966 1.394884 5.979024 0.000000 4.086910 4.747260 5.142766 1.360174 1.233694 2.888826 3.769198 2.486271 1.457227 3.759988 3.824878 4.252575 2.453728 4.246790 4.352579 4.732803 3.738506 4.778177 0.000000 2.360975 2.713402 3.480051 3.906094 2.084191 1.027748 3.220273 2.089685 2.666218 3.282986 3.615176 4.186121 4.032581 4.464479 4.809991 5.252576 4.761577 5.513361 2.600766 0.000000 3.189356 4.471310 2.629191 5.685194 5.043482 2.671302 4.050476 2.167130 3.408376 1.086280 5.311178 3.943721 3.875779 2.141173 6.277956 5.172578 3.391888 6.219813 4.649673 3.603199 0.000000 2.888024 2.569230 4.185544 4.449611 3.669848 3.554900 2.163516 4.368182 4.539536 5.459939 1.085455 3.406937 5.732710 6.485983 2.141478 3.874859 6.602542 3.391874 3.972438 3.420104 5.757685 0.000000 2.889780 4.188092 2.605086 5.188829 5.319178 3.561114 2.164401 3.236919 3.864584 3.114274 3.407423 1.085384 4.314435 3.657563 3.875083 2.140655 4.223162 3.391387 4.695789 4.440682 3.253372 4.317521 0.000000 5.808490 6.877774 6.369480 2.456166 3.847629 4.628714 5.302018 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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 0.74091 1.22757 0.97514 1.00614 1.14911 0.40586 1.79796 1.80052 1.80047 0.20870 0.20815 0.20728 0.72493 0.75431 0.75964 0.41502 0.41970 0.26485 1.13254 0.85903 0.95922 1.02046 1.09298 1.23841 1.07575 0.36776 0.45926 0.34332 1.13254 0.85904 0.95826 1.01981 1.22036 1.10231 1.08643 0.43931 0.35984 0.35650 1.13228 0.85944 0.95092 0.87316 1.24297 1.02930 1.20553 0.47834 0.22479 0.40947 1.13246 0.85922 0.96860 0.86059 1.05555 1.27085 1.07512 0.36765 0.43691 0.23308 1.15922 0.83096 0.81216 0.85503 0.93996 1.18261 0.97637 0.23229 0.48792 0.22884 1.17424 0.81382 0.74628 0.51850 0.86814 0.86732 0.93269 0.20630 -0.00633 0.00408 1.17434 0.81386 0.76061 0.34640 0.81492 0.91222 0.86337 0.13824 -0.15719 0.05133 1.17421 0.81384 0.75650 0.39536 0.88039 0.90982 0.88034 0.06633 -0.10486 0.03816 1.17434 0.81400 0.75677 0.52464 0.82263 0.94863 0.86854 0.11257 0.20295 0.10245 1.17434 0.81401 0.75446 0.53299 0.79852 0.88193 0.95682 0.14975 -0.01452 0.22025 1.17434 0.81398 0.75643 0.51863 0.81289 0.91145 0.91216 0.19730 0.08644 0.03248 1.17436 0.81397 0.75608 0.55525 0.82809 0.94761 0.85164 0.13694 0.17141 0.09511 1.17440 0.81409 0.75966 0.51913 0.82424 0.92102 0.87289 0.13972 0.02702 0.16967 1.17438 0.81412 0.75724 0.51006 0.81233 0.89479 0.91845 0.21466 0.10837 0.00773 1.17438 0.81410 0.75733 0.51334 0.80371 0.88338 0.93848 0.15240 0.01215 0.16308 1.17436 0.81412 0.75521 0.51890 0.84416 0.91347 0.87296 0.20148 -0.00087 0.14141 1.17440 0.81412 0.75986 0.52077 0.79711 0.90623 0.91522 0.17418 0.14820 0.01658 1.17452 0.81382 0.80555 0.21553 0.77048 0.82445 0.89364 0.17592 0.09013 0.13652 0.46905 0.15038 0.51147 0.18944 0.51272 0.19970 0.51365 0.20378 0.51536 0.21522 0.51883 0.23579 0.51882 0.23639 0.51870 0.23776 0.51918 0.23876 0.51917 0.23850 0.47642 0.13533 2.2304 -6.5784 -2.9522 7.5476 -112.7652 -118.6774 -114.8151 12.5384 -2.3712 -6.5336 2.6540 -3.2582 0.6042 12.5384 -2.3712 -6.5336 48.6555 -120.0896 -48.0474 26.8628 -51.1853 -27.0937 19.7656 -32.8003 5.8601 -0.6229 -2707.1542 -1788.3168 -1259.2071 82.2618 -46.2925 131.2079 -109.0761 28.9363 -31.6384 -713.8292 -624.1658 -463.8061 -35.8829 36.3394 61.0267 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 0 266.2083999999998 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620986 0.000000 1.625890 2.845884 0.000000 6.043277 6.432660 6.918649 0.000000 4.223023 4.265701 5.374514 2.310178 0.000000 1.821551 2.674833 2.844890 4.234780 2.619904 0.000000 1.896692 2.865566 2.844331 6.743738 5.106857 2.922935 0.000000 2.892403 4.024412 3.387053 3.744289 2.943686 1.392582 3.676980 0.000000 4.193648 5.067249 4.797777 2.406121 2.442511 2.441341 4.899225 1.446817 0.000000 3.295373 4.748586 3.175057 4.873439 4.365139 2.477923 3.835859 1.426771 2.468387 0.000000 2.832449 3.166608 4.109341 6.854923 5.125246 3.540177 1.404335 4.428050 5.400710 4.878895 0.000000 2.842949 4.072126 3.079222 7.550204 6.183824 3.837442 1.402926 4.203245 5.480948 3.870892 2.482404 0.000000 5.372658 6.404607 5.719848 2.763211 3.703153 3.739971 5.926111 2.481608 1.423223 2.830524 6.505890 6.254448 0.000000 4.698289 6.141622 4.453513 5.028711 5.146625 3.747420 5.079102 2.456322 2.825979 1.404044 6.069473 4.913314 2.431040 0.000000 4.148144 4.546265 5.237312 7.770280 6.248619 4.795268 2.407143 5.482071 6.372008 5.768186 1.413671 2.846543 7.326592 6.800600 0.000000 4.156317 5.212426 4.483792 8.385686 7.135849 5.017951 2.407216 5.305312 6.440926 4.954843 2.846865 1.414894 7.107840 5.804111 2.458718 0.000000 5.590546 6.868829 5.596190 4.164774 4.897509 4.256886 6.012310 2.865255 2.460597 2.462402 6.801544 6.026936 1.401950 1.419711 7.522714 6.838737 0.000000 4.666978 5.401449 5.385156 8.478967 7.158514 5.407186 2.770451 5.851422 6.830406 5.794952 2.452598 2.452247 7.593825 6.678701 1.415878 1.414391 7.533534 0.000000 4.648566 5.076973 5.567042 1.396458 1.273163 2.844801 5.431006 2.522250 1.467280 3.813915 5.625712 6.288237 2.508716 4.293167 6.647514 7.212960 3.799514 7.365526 0.000000 2.441401 2.660667 3.661415 3.787357 1.785770 1.043490 3.542021 2.095398 2.600617 3.397666 3.818359 4.648982 4.017299 4.550670 5.105263 5.748382 4.814617 5.932917 2.418270 0.000000 2.879081 4.450120 2.363720 5.857006 5.048341 2.732717 3.382274 2.182483 3.460615 1.092962 4.625627 3.206845 3.922129 2.169119 5.504827 4.394143 3.448985 5.404875 4.698117 3.759798 0.000000 2.936095 2.749434 4.440296 6.517222 4.597575 3.451556 2.179462 4.539445 5.365268 5.269795 1.094689 3.464741 6.601005 6.507554 2.196533 3.941030 7.101870 3.455357 5.310013 3.426587 5.137562 0.000000 2.949520 4.359538 2.589230 7.750685 6.490924 3.969089 2.175270 4.149661 5.508780 3.511265 3.462828 1.094561 6.164274 4.486393 3.940330 2.200010 5.750740 3.456167 6.485252 4.905448 2.630883 4.350469 0.000000 6.321534 7.225170 6.756068 2.360839 3.967535 4.601649 6.869572 3.460267 2.162819 3.923825 7.323522 7.259561 1.093569 3.433157 8.108658 8.052900 2.176943 8.439768 2.694567 4.692728 5.015250 7.333068 7.224925 0.000000 5.297828 6.828016 4.777061 6.095918 6.223257 4.631162 5.550297 3.441578 3.921756 2.157856 6.644847 5.116374 3.424595 1.095884 7.267900 5.918840 2.182133 6.943282 5.388869 5.512143 2.481111 7.206681 4.523833 4.343419 0.000000 5.006246 5.155789 6.218254 8.133725 6.617614 5.528315 3.404979 6.262750 7.007320 6.685684 2.173853 3.941236 7.983458 7.691712 1.094737 3.449764 8.296370 2.182627 7.101322 5.672251 6.509306 2.530301 5.034920 8.674688 8.214108 0.000000 5.017633 6.171317 5.068504 9.151839 8.050617 5.867332 3.404712 5.986710 7.117651 5.408458 3.941581 2.174828 7.624988 6.076094 3.450180 1.094763 7.171715 2.181559 8.018718 6.672865 4.785299 5.035666 2.535182 8.581976 5.997462 4.353419 0.000000 6.655599 7.957983 6.570710 4.797697 5.849635 5.350797 7.005678 3.959164 3.452878 3.450795 7.793880 6.907691 2.172471 2.188295 8.427448 7.624876 1.093942 8.344192 4.679717 5.891066 4.348182 8.133301 6.586422 2.520106 2.519095 9.189312 7.850431 0.000000 5.762214 6.457420 6.442223 9.303515 8.088096 6.453563 3.865704 6.830659 7.735246 6.728268 3.441883 3.442048 8.414416 7.501164 2.177039 2.176110 8.314098 1.095253 8.261999 6.955855 6.361649 4.360504 4.362627 9.216990 7.701778 2.509172 2.508713 9.053743 0.000000 6.459911 6.615173 7.462328 0.994526 2.350197 4.712446 7.189201 4.468771 3.250243 5.703400 7.151619 8.119689 3.752539 5.971207 8.079554 8.941187 5.154474 8.917210 1.954821 4.070934 6.633394 6.673867 8.396023 3.327107 7.049404 8.337865 9.771437 5.788506 9.733381 0.000000 0.5002058 0.2232328 0.2071214 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8729 LenP2D= 27923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.49D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1253.68487094469 -1253.54627877574 0.138592168955 -1254.09769173377 -0.551412958037 -1254.20540872696 -0.107716993188 -1254.30767792041 -0.102269193448 -1254.31469361971 -0.007015699300 -1254.31596993642 -0.001276316711 -1254.31632630647 -0.000356370047 -1254.31634374250 -0.000017436036 -1254.31634662150 -0.000002878997 -1254.31634968168 -0.000003060178 -1254.31634958124 0.000000100434 -1254.31635010047 -0.000000519226 -1254.31635031136 -0.000000210893 -1254.31635034381 -0.000000032443 -1254.31635034615 -0.000000002346 -1254.31635034632 -0.000000000163 -1254.31635034639 -0.000000000079 -1254.31635034638 0.000000000019 -1254.31635035 19 1.251441252030e+03 -6.209604915365e+03 2.071791501718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.77500736e-01 -2.58815613e+00 -1.16146723e+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 16 8 8 8 8 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 0.044268968 -0.102593988 -0.009371643 -0.098221736 0.033535336 0.142864736 0.028120176 0.121789602 -0.124714503 0.003120847 -0.022747149 -0.014827524 -0.015513421 0.013043177 0.037672940 0.043343600 -0.010459735 0.011604809 -0.006286753 -0.020835158 -0.013435974 -0.014025731 0.025733297 0.017765129 0.003374280 -0.016877607 0.001389576 0.002501081 0.013233681 -0.010135609 -0.007465311 -0.007824299 0.016750973 0.007543632 0.002956294 -0.017722069 0.012558431 -0.006550222 -0.011322020 0.000869880 0.005639025 -0.006870557 -0.005267694 -0.007316185 0.004776992 0.001306519 -0.003234977 -0.010160624 0.008134713 -0.007994384 -0.006406676 -0.003582521 -0.009951526 -0.005733084 0.006542020 0.003282362 -0.013895501 -0.004625918 -0.001906847 0.001970506 -0.004342171 0.004042152 0.003355427 -0.000699798 0.005388740 0.005905919 0.002322034 0.007270967 -0.000658130 -0.002772086 -0.004922388 0.003975254 0.002274962 0.004188601 -0.004036367 -0.003464809 -0.003451722 0.003635892 0.001550547 -0.000467114 -0.005674324 0.004293630 -0.002798518 -0.003385627 -0.002215248 -0.005389890 -0.002887139 -0.003642125 -0.004781526 0.009569218 0.142864736 0.030655112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.39529997886 -1254.39533846564 -0.000038486780 -1254.39533583737 0.000002628268 -1254.39533883400 -0.000002996631 -1254.39533883144 0.000000002563 -1254.39533887579 -0.000000044347 -1254.39533887918 -0.000000003393 -1254.39533887925 -0.000000000072 -1254.39533887926 -0.000000000005 -1254.39533887928 -0.000000000024 -1254.39533888 10 1.249278438059e+03 -5.979951032697e+03 1.958609153188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.322134 -18.821879 -18.780175 -18.778048 -18.775432 -14.044698 -10.051060 -9.984195 -9.972944 -9.947138 -9.947056 -9.941624 -9.941508 -9.940683 -9.940094 -9.927399 -9.925544 -9.918429 -9.915582 -7.912155 -5.931825 -5.931022 -5.929055 -1.029230 -0.992700 -0.946335 -0.895717 -0.864721 -0.817350 -0.785756 -0.728701 -0.715615 -0.713380 -0.689631 -0.647854 -0.613998 -0.583923 -0.580613 -0.561762 -0.549800 -0.512571 -0.494716 -0.478854 -0.474703 -0.447946 -0.442041 -0.439528 -0.424768 -0.420718 -0.413096 -0.412432 -0.406336 -0.401933 -0.394045 -0.364912 -0.359538 -0.355388 -0.349950 -0.340258 -0.339204 -0.328981 -0.299043 -0.285707 -0.276357 -0.266379 -0.262255 -0.257648 -0.251647 -0.250986 -0.247327 -0.244583 -0.205127 -0.098980 -0.096139 -0.088017 -0.071819 -0.046677 -0.028512 -0.007736 -0.004915 0.003749 0.031094 0.068681 0.085868 0.094355 0.101453 0.108274 0.109139 0.118270 0.119446 0.130149 0.135201 0.141324 0.153953 0.169695 0.182296 0.193382 0.195587 0.204207 0.205399 0.228131 0.231385 0.243445 0.246670 0.255856 0.261393 0.265013 0.278273 0.281256 0.293122 0.300858 0.309399 0.322442 0.326716 0.336790 0.340698 0.342132 0.349398 0.357950 0.359160 0.363477 0.373025 0.377341 0.378687 0.383660 0.389503 0.391616 0.400775 0.405137 0.415994 0.420943 0.425749 0.439680 0.442387 0.447229 0.461458 0.469727 0.493198 0.498019 0.530721 0.535144 0.558294 0.566459 0.571275 0.572265 0.583926 0.595138 0.602926 0.611247 0.619124 0.630244 0.632799 0.654422 0.660261 0.670259 0.690092 0.696634 0.707091 0.732699 0.755808 0.759925 0.770365 0.786429 0.809769 0.820488 0.837412 0.866434 0.874889 0.898992 0.906098 0.908612 0.951444 0.957825 0.969594 0.979290 0.987812 1.000313 1.005302 1.024770 1.051712 1.093677 1.104604 1.127836 1.148499 1.166452 1.175437 1.223761 1.270263 1.293738 1.340920 1.386806 1.440249 1.463790 1.487316 1.560190 1.609966 1.712129 5.048526 5.079299 5.145514 7.378734 22.233513 22.253762 22.473493 22.500559 22.521480 22.559896 22.574939 22.603279 22.639912 22.658630 22.672640 22.739498 22.762625 31.506905 41.434373 41.438757 41.454791 41.532681 191.620977 121.098489 29.116112 29.117208 29.118293 29.118526 22.044611 15.957006 15.956388 15.953546 15.954372 15.955170 15.956106 15.955910 15.956224 15.953602 15.955846 15.954583 15.954190 15.955602 18.408837 17.471038 17.476410 17.478718 2.493032 2.560301 2.809785 2.843285 2.000069 1.539819 1.635106 1.847450 1.655292 1.628536 1.824437 2.250294 1.776070 1.492965 1.547050 1.744620 1.707907 1.298576 1.442895 1.813728 1.597137 1.907153 1.519144 2.047618 1.343459 1.456395 1.411907 1.303782 2.083960 1.665675 1.898501 1.086788 1.441780 1.746884 1.432274 1.393905 1.726708 1.466431 1.341747 2.317397 1.892277 1.701842 1.273335 2.036876 2.285202 2.232800 1.477314 2.245349 1.527574 1.886351 3.006925 2.232443 1.418186 1.658699 2.671180 1.931599 2.765714 2.798596 1.604402 1.793240 1.317216 1.394940 1.909819 1.246076 1.511626 1.282756 1.357953 1.579492 1.720206 1.471195 1.809796 1.484997 1.189800 1.186406 1.462977 1.297658 1.731197 1.336356 1.412822 1.374181 1.258439 1.433735 1.345258 1.580676 1.388827 1.663787 1.547436 1.432387 1.610731 1.793626 1.788569 1.597872 1.969776 1.748213 1.976552 1.599345 1.844340 1.600959 1.657004 1.778188 2.066510 2.217589 1.833306 1.708175 1.771137 2.067088 2.177871 2.050745 2.088980 2.217022 2.014990 1.867409 2.033291 2.215438 2.438853 2.291301 1.965316 1.874028 2.320493 2.351195 2.495218 2.210654 2.865622 2.435605 2.558748 3.219740 2.275612 1.976993 2.123963 2.559928 2.593451 2.284723 2.743723 2.557632 2.701862 2.469702 2.615178 2.624005 2.678366 2.669360 2.735274 2.804002 2.668646 2.871138 2.795782 2.882075 2.907257 2.922011 3.098574 2.960379 2.962785 2.942414 3.065914 3.041888 3.014908 3.001884 2.758987 2.754112 2.965043 2.647616 2.769435 2.810857 3.110382 2.743292 2.764226 2.739278 2.780247 3.962374 4.257880 3.437851 3.179531 4.592791 4.845569 5.218752 13.870773 13.806916 13.874803 29.754569 57.412259 57.407875 57.403891 57.407202 57.406003 57.402170 57.406928 57.394732 57.395317 57.396125 57.396767 57.382813 57.381655 80.070833 105.854656 105.852862 105.852484 105.841169 495.413676 1.249278438059D+03 PT6910.500S Thu May 4 19:10:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 1.133764 -0.548737 -0.534400 -0.406196 -0.260031 -0.705362 -0.125047 0.281900 0.189905 -0.327506 -0.268550 -0.216101 -0.330453 -0.221858 -0.212141 -0.212351 -0.235216 -0.226660 0.099431 0.380571 0.299099 0.287588 0.282578 0.269415 0.245388 0.244791 0.243536 0.242059 0.242335 0.388247 0.00000 -14.04470 -10.05106 -9.98419 -9.97294 -9.94714 -9.94706 -9.94162 -9.94151 -9.94068 -9.94009 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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 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 O 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 0.74104 1.22736 0.97801 1.00489 1.14073 0.59085 1.79584 1.79673 1.79762 0.20977 0.20904 0.20783 0.68041 0.69676 0.72021 0.45125 0.43470 0.31954 1.13288 0.85886 0.98216 1.01479 1.14044 1.22574 0.89442 0.44980 0.49603 0.32320 1.13286 0.85888 0.98077 1.01456 1.19801 0.96055 1.10480 0.47405 0.35165 0.43577 1.13234 0.85940 0.95239 0.89155 1.17705 1.17167 1.10142 0.41234 0.40984 0.32445 1.13250 0.85921 0.96738 0.87699 1.08449 1.13753 1.16045 0.30937 0.42608 0.35784 1.15931 0.83092 0.81158 0.88767 0.94537 1.08211 1.02467 0.25282 0.44687 0.32633 1.17448 0.81389 0.75422 0.55789 0.82996 0.84593 0.88629 0.16092 0.04878 -0.06852 1.17443 0.81390 0.76887 0.33887 0.82251 0.83299 0.89701 -0.06279 0.03133 -0.03452 1.17424 0.81399 0.74694 0.44739 0.90266 0.86387 0.87390 -0.02155 0.12105 -0.00794 1.17431 0.81410 0.75061 0.52227 0.90843 0.85817 0.87165 0.15225 0.20189 0.07986 1.17439 0.81408 0.75702 0.54143 0.80596 0.84120 0.96478 0.11304 0.03810 0.19752 1.17439 0.81406 0.75697 0.54193 0.82491 0.88959 0.89857 0.17777 0.18567 -0.01062 1.17441 0.81401 0.75720 0.56352 0.88471 0.81815 0.89935 0.14418 0.19807 0.04614 1.17445 0.81410 0.76062 0.53445 0.87344 0.80721 0.91054 0.02601 0.15324 0.16186 1.17443 0.81416 0.75891 0.52322 0.81962 0.86820 0.91208 0.18579 0.17390 -0.02759 1.17442 0.81415 0.75834 0.52600 0.80828 0.85105 0.94167 0.12553 0.05255 0.15657 1.17437 0.81419 0.75080 0.52722 0.89704 0.82737 0.89717 0.14841 0.14629 0.06868 1.17444 0.81416 0.76007 0.52846 0.81473 0.86018 0.92068 0.18561 0.12737 0.02960 1.17463 0.81387 0.80465 0.23144 0.77989 0.76460 0.89873 0.09778 0.13623 0.13643 0.45109 0.13066 0.50936 0.22970 0.50722 0.20634 0.50687 0.20983 0.51148 0.21271 0.51523 0.25219 0.51352 0.24184 0.51370 0.24252 0.51482 0.24883 0.51410 0.24559 0.47071 0.13961 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 S O O O O 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 0.997416 -0.518330 -0.511887 -0.432460 -0.311856 -0.767651 -0.003841 0.417410 0.085446 -0.333551 -0.247525 -0.253243 -0.299746 -0.215917 -0.202711 -0.208561 -0.251536 -0.215294 0.161751 0.418253 0.260942 0.286440 0.283305 0.275809 0.232583 0.244637 0.243782 0.236346 0.240301 0.389689 0.00000 1.14354410e-01 -1.98401943e+00 -1.55544040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2907 -5.0429 -3.9535 6.4145 -103.1278 -124.9130 -108.6514 7.7147 10.7247 -9.5719 9.1029 -12.6822 3.5793 7.7147 10.7247 -9.5719 9.4285 -60.7315 -59.6554 6.6009 -62.6010 -35.1394 24.2717 -28.9230 -0.9687 -15.5641 -4331.3288 -1271.0047 -1722.4594 292.7700 -405.3047 240.7196 25.7305 -242.6811 -49.7182 -881.6005 -875.4789 -447.7844 -9.5714 -71.0424 41.8571 0 -1254.3953389 3.944E-9 2.079E-5 6.7678016,-9.428936,2.6611344,5.7357122,7.9735285,-7.1164814 C01 [X(C13H11N1O4S1)] 0.1143544 -1.9840194 -1.5554404 @ -0.000100467 0.000080382 0.000016347 0.000032868 -0.000014061 -0.000057781 -0.000012843 -0.000025364 0.000034007 -0.000001758 0.000003792 -0.000011464 -0.000009794 -0.000006310 0.000006064 0.000024056 -0.000060717 0.000003078 0.000020137 0.000025134 -0.000000616 0.000028311 0.000035617 -0.000028157 0.000014168 -0.000004536 -0.000021409 -0.000014124 -0.000007261 0.000031636 -0.000002932 -0.000001478 0.000004586 0.000004848 -0.000020454 0.000013160 -0.000005040 -0.000013761 0.000006326 0.000003158 -0.000000821 -0.000013526 -0.000002922 -0.000006874 -0.000007858 0.000001631 0.000010335 -0.000004641 0.000005313 0.000012937 -0.000006544 -0.000004928 -0.000007930 0.000001933 0.000033439 -0.000012046 0.000015284 -0.000005761 -0.000003890 0.000037254 0.000004524 -0.000000120 -0.000003429 0.000000384 0.000000204 0.000003658 -0.000010225 0.000008396 -0.000008875 0.000003327 0.000000287 0.000000005 -0.000002680 0.000007461 -0.000000579 0.000000103 -0.000001695 0.000003466 0.000000387 0.000004558 -0.000001186 -0.000000592 0.000001906 -0.000003060 -0.000000728 0.000000005 -0.000003918 -0.000001860 -0.000003697 -0.000003761 266.2083999999998 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036941 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29462.inp" -scrdir="/scratch/" chk=000036941-Freq.chk nprocshared=8 mem=31GB #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 000036941 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000229 0.000051 0.087719 0.031483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.732049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.6680615271 220 512 220 72 72 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 30 30 30 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 0 266.2083999999998 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620987 0.000000 1.625890 2.845885 0.000000 6.043277 6.432661 6.918648 0.000000 4.223024 4.265701 5.374514 2.310178 0.000000 1.821552 2.674833 2.844890 4.234780 2.619904 0.000000 1.896692 2.865565 2.844331 6.743738 5.106856 2.922935 0.000000 2.892403 4.024413 3.387053 3.744289 2.943686 1.392582 3.676980 0.000000 4.193648 5.067249 4.797777 2.406121 2.442511 2.441340 4.899225 1.446816 0.000000 3.295373 4.748586 3.175057 4.873438 4.365139 2.477923 3.835859 1.426770 2.468387 0.000000 2.832449 3.166608 4.109341 6.854923 5.125247 3.540177 1.404335 4.428051 5.400710 4.878895 0.000000 2.842948 4.072126 3.079222 7.550204 6.183824 3.837442 1.402926 4.203245 5.480947 3.870893 2.482403 0.000000 5.372658 6.404607 5.719848 2.763211 3.703153 3.739971 5.926111 2.481608 1.423223 2.830524 6.505891 6.254448 0.000000 4.698288 6.141622 4.453512 5.028711 5.146625 3.747419 5.079102 2.456322 2.825979 1.404044 6.069473 4.913313 2.431041 0.000000 4.148145 4.546266 5.237313 7.770280 6.248620 4.795269 2.407143 5.482072 6.372008 5.768186 1.413672 2.846543 7.326592 6.800600 0.000000 4.156317 5.212427 4.483793 8.385687 7.135849 5.017952 2.407217 5.305313 6.440926 4.954843 2.846866 1.414894 7.107841 5.804111 2.458718 0.000000 5.590546 6.868829 5.596190 4.164774 4.897510 4.256886 6.012310 2.865254 2.460598 2.462402 6.801544 6.026936 1.401950 1.419712 7.522715 6.838738 0.000000 4.666977 5.401448 5.385156 8.478967 7.158514 5.407187 2.770451 5.851422 6.830405 5.794952 2.452598 2.452246 7.593825 6.678701 1.415878 1.414391 7.533534 0.000000 4.648567 5.076973 5.567043 1.396457 1.273163 2.844801 5.431006 2.522250 1.467280 3.813916 5.625713 6.288238 2.508716 4.293167 6.647515 7.212961 3.799514 7.365526 0.000000 2.441402 2.660667 3.661415 3.787357 1.785769 1.043491 3.542021 2.095398 2.600617 3.397666 3.818360 4.648983 4.017299 4.550670 5.105264 5.748383 4.814617 5.932917 2.418270 0.000000 2.879081 4.450121 2.363720 5.857006 5.048342 2.732717 3.382274 2.182483 3.460616 1.092962 4.625628 3.206845 3.922129 2.169118 5.504827 4.394143 3.448985 5.404875 4.698117 3.759798 0.000000 2.936095 2.749434 4.440297 6.517221 4.597575 3.451556 2.179462 4.539445 5.365267 5.269795 1.094690 3.464741 6.601005 6.507554 2.196533 3.941031 7.101870 3.455357 5.310012 3.426588 5.137562 0.000000 2.949520 4.359539 2.589230 7.750685 6.490924 3.969089 2.175271 4.149662 5.508780 3.511266 3.462828 1.094562 6.164274 4.486393 3.940331 2.200011 5.750740 3.456167 6.485253 4.905449 2.630882 4.350470 0.000000 6.321534 7.225170 6.756067 2.360839 3.967535 4.601649 6.869572 3.460266 2.162819 3.923824 7.323522 7.259561 1.093568 3.433157 8.108659 8.052900 2.176943 8.439768 2.694567 4.692728 5.015250 7.333067 7.224925 0.000000 5.297827 6.828017 4.777061 6.095918 6.223257 4.631162 5.550297 3.441577 3.921756 2.157856 6.644848 5.116375 3.424595 1.095883 7.267900 5.918841 2.182133 6.943282 5.388869 5.512143 2.481111 7.206682 4.523834 4.343418 0.000000 5.006246 5.155789 6.218254 8.133725 6.617615 5.528316 3.404979 6.262750 7.007320 6.685684 2.173853 3.941235 7.983458 7.691712 1.094737 3.449764 8.296370 2.182627 7.101322 5.672252 6.509306 2.530301 5.034920 8.674688 8.214108 0.000000 5.017632 6.171318 5.068504 9.151839 8.050618 5.867333 3.404713 5.986710 7.117651 5.408458 3.941580 2.174828 7.624988 6.076094 3.450179 1.094762 7.171715 2.181558 8.018719 6.672866 4.785299 5.035666 2.535183 8.581976 5.997463 4.353418 0.000000 6.655599 7.957984 6.570710 4.797696 5.849636 5.350797 7.005678 3.959164 3.452878 3.450795 7.793881 6.907691 2.172471 2.188297 8.427449 7.624877 1.093942 8.344192 4.679717 5.891066 4.348182 8.133301 6.586423 2.520106 2.519096 9.189312 7.850432 0.000000 5.762213 6.457421 6.442223 9.303515 8.088097 6.453563 3.865704 6.830659 7.735245 6.728268 3.441883 3.442048 8.414416 7.501163 2.177039 2.176109 8.314098 1.095253 8.262000 6.955856 6.361649 4.360504 4.362627 9.216990 7.701779 2.509172 2.508711 9.053743 0.000000 6.459912 6.615173 7.462329 0.994526 2.350198 4.712446 7.189201 4.468771 3.250243 5.703400 7.151620 8.119689 3.752539 5.971208 8.079555 8.941188 5.154475 8.917210 1.954821 4.070934 6.633394 6.673867 8.396024 3.327107 7.049404 8.337865 9.771437 5.788506 9.733381 0.000000 C13H11NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:18,15,16,17,14,11,12,13,10,7,9,8,19,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30SO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4s5s9;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5002058 0.2232328 0.2071214 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= 9870 NPrTT= 50517 LenC2= 8729 LenP2D= 27923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.49D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1253.71295959130 -1253.08400338604 0.628956205264 -1253.80963517982 -0.725631793785 -1253.83675370502 -0.027118525195 -1254.30838247358 -0.471628768564 -1254.32974790997 -0.021365436382 -1254.38407401407 -0.054326104102 -1254.39332779535 -0.009253781287 -1254.39501717485 -0.001689379493 -1254.39539533793 -0.000378163086 -1254.39541516559 -0.000019827655 -1254.39542013736 -0.000004971774 -1254.39534092055 0.000079216813 -1254.39534084635 0.000000074201 -1254.39534116923 -0.000000322878 -1254.39534143529 -0.000000266062 -1254.39534150222 -0.000000066935 -1254.39534150313 -0.000000000907 -1254.39534150352 -0.000000000392 -1254.39534150359 -0.000000000063 -1254.39534150359 -0.000000000007 -1254.39534150 21 1.249278525033e+03 -5.979951132653e+03 1.958609204589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064275. IVT= 167250 IEndB= 167250 NGot= 4160749568 MDV= 3865082114 LenX= 3865082114 LenY= 3865033273 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906078. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.73D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 2.50D+02 3.34D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.15D+00 1.16D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 7.77D-04 2.47D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.56D-07 3.15D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 1.35D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 2.71D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.334 -0.856 205.073 -3.307 12.239 141.808 371.039 -0.716 506.313 -33.972 52.790 297.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1568.400S Thu May 4 19:13:56 2017 -88.32213 -18.82188 -18.78018 -18.77804 -18.77543 -14.04470 -10.05106 -9.98419 -9.97293 -9.94714 -9.94705 -9.94162 -9.94151 -9.94068 -9.94010 -9.92740 -9.92554 -9.91843 -9.91558 -7.91215 -5.93182 -5.93102 -5.92905 -1.02923 -0.99270 -0.94634 -0.89571 -0.86472 -0.81735 -0.78575 -0.72870 -0.71562 -0.71338 -0.68963 -0.64785 -0.61400 -0.58392 -0.58061 -0.56176 -0.54980 -0.51257 -0.49471 -0.47885 -0.47470 -0.44795 -0.44204 -0.43953 -0.42477 -0.42072 -0.41310 -0.41243 -0.40634 -0.40193 -0.39405 -0.36491 -0.35954 -0.35539 -0.34995 -0.34026 -0.33920 -0.32898 -0.29904 -0.28571 -0.27635 -0.26637 -0.26226 -0.25765 -0.25165 -0.25098 -0.24733 -0.24458 -0.20513 -0.09898 -0.09614 -0.08802 -0.07181 -0.04668 -0.02851 -0.00773 -0.00491 0.00374 0.03109 0.06869 0.08587 0.09437 0.10146 0.10827 0.10914 0.11827 0.11945 0.13016 0.13520 0.14133 0.15396 0.16969 0.18228 0.19344 0.19559 0.20422 0.20540 0.22817 0.23139 0.24351 0.24668 0.25587 0.26137 0.26503 0.27829 0.28128 0.29317 0.30090 0.30938 0.32247 0.32673 0.33681 0.34069 0.34214 0.34940 0.35797 0.35918 0.36350 0.37302 0.37734 0.37871 0.38366 0.38951 0.39165 0.40079 0.40515 0.41599 0.42098 0.42576 0.43968 0.44242 0.44726 0.46147 0.46973 0.49319 0.49801 0.53067 0.53519 0.55831 0.56647 0.57126 0.57229 0.58392 0.59514 0.60291 0.61124 0.61914 0.63026 0.63277 0.65443 0.66026 0.67022 0.69010 0.69664 0.70710 0.73274 0.75580 0.75991 0.77038 0.78646 0.80977 0.82049 0.83744 0.86644 0.87489 0.89898 0.90610 0.90862 0.95144 0.95783 0.96964 0.97929 0.98781 1.00033 1.00533 1.02475 1.05174 1.09369 1.10465 1.12783 1.14851 1.16646 1.17546 1.22377 1.27026 1.29375 1.34093 1.38686 1.44025 1.46380 1.48734 1.56021 1.60998 1.71212 5.04852 5.07931 5.14555 7.37874 22.23351 22.25376 22.47349 22.50057 22.52148 22.55990 22.57494 22.60329 22.63991 22.65863 22.67264 22.73950 22.76263 31.50690 41.43437 41.43876 41.45479 41.53268 191.62098 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 S O O O O 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 0.997410 -0.518307 -0.511908 -0.432449 -0.311888 -0.767804 -0.003861 0.417594 0.085400 -0.333617 -0.247442 -0.253312 -0.299753 -0.215937 -0.202656 -0.208530 -0.251516 -0.215331 0.161855 0.418273 0.260944 0.286427 0.283291 0.275784 0.232590 0.244619 0.243762 0.236337 0.240331 0.389694 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 O N C C C C C C C C C C C C C 0.997410 -0.518307 -0.511908 -0.042755 -0.311888 -0.349532 -0.003861 0.417594 0.085400 -0.072673 0.038985 0.029979 -0.023969 0.016653 0.041964 0.035232 -0.015179 0.025000 0.161855 0.00000 -1.01104792e-01 1.33517970e+00 -2.13917946e+00 2.20334072e+02 -8.55572523e-01 2.05072665e+02 -3.30672195e+00 1.22385625e+01 1.41807962e+02 -6.7103 -4.8830 -0.0018 -0.0017 0.0007 4.9057 15.2901 19.8502 41.0027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2350 19.7879 40.9827 80.2136 106.3015 114.0569 141.9548 147.3298 170.7708 203.1376 219.5864 247.4706 258.9458 266.9945 343.3847 373.7665 392.5286 403.6096 415.2480 439.1136 485.4943 513.4764 520.5566 576.5848 577.7152 601.6505 602.5539 651.2987 682.1968 684.3822 691.8577 731.0710 739.1373 759.0028 764.0347 784.1643 810.4792 847.0166 854.7181 872.7467 932.7675 951.3847 969.3987 977.3884 982.5222 992.2891 1005.5076 1007.6573 1015.5385 1043.0675 1046.9846 1078.7040 1108.8972 1165.8282 1174.3388 1176.1740 1179.0728 1222.1262 1304.2812 1309.2213 1317.5257 1372.1860 1383.6589 1390.3809 1437.0800 1438.3825 1452.2310 1478.0477 1568.0105 1575.7840 1584.0578 1604.5163 1627.5296 3136.8499 3139.8079 3149.9613 3158.4249 3158.9972 3167.4803 3172.9059 3176.9786 3181.9087 3212.9233 3534.0810 5.6536 5.9307 4.4320 8.1970 5.9731 8.5683 5.7313 6.3680 8.2005 6.5699 9.1925 8.9746 6.2207 6.3895 7.8300 9.1079 9.6163 2.8293 3.1125 13.1430 4.2503 6.6045 3.2645 5.4865 1.2031 6.4181 6.2077 6.8024 4.3434 3.5429 3.0322 1.5374 3.2380 1.8045 1.3925 1.9860 9.8019 1.2627 5.2575 1.4735 1.3550 12.6241 1.3802 5.5630 1.4294 1.3486 1.3719 3.9658 5.2943 2.2005 2.1139 1.5531 1.8264 1.6282 1.0618 1.1642 1.1209 1.3579 1.3022 1.5531 2.6782 2.6630 8.1730 6.2868 2.3985 2.5223 2.0267 2.4974 5.3143 5.8101 5.7691 6.9518 6.2197 1.0873 1.0859 1.0885 1.0917 1.0912 1.0969 1.0944 1.1014 1.0992 1.0817 1.0642 0.0008 0.0014 0.0044 0.0311 0.0398 0.0657 0.0680 0.0814 0.1409 0.1597 0.2612 0.3238 0.2458 0.2684 0.5440 0.7497 0.8730 0.2716 0.3162 1.4931 0.5903 1.0260 0.5212 1.0747 0.2366 1.3688 1.3279 1.7001 1.1910 0.9777 0.8551 0.4841 1.0423 0.6125 0.4789 0.7195 3.7936 0.5337 2.2630 0.6613 0.6946 6.7323 0.7642 3.1311 0.8130 0.7824 0.8172 2.3725 3.2170 1.4106 1.3653 1.0648 1.3232 1.3039 0.8627 0.9489 0.9182 1.1949 1.3052 1.5685 2.7391 2.9543 9.2191 7.1606 2.9184 3.0746 2.5183 3.2145 7.6982 8.5002 8.5290 10.5447 9.7068 6.3038 6.3073 6.3632 6.4162 6.4159 6.4839 6.4914 6.5500 6.5568 6.5790 7.8309 0.4584 1.0961 0.2194 0.1712 0.3242 2.0582 0.3396 1.7347 4.1139 5.3281 4.8536 5.2557 0.2450 0.7625 4.3599 66.6807 5.8892 0.0360 4.8779 140.7761 42.9117 50.3072 5.1903 13.1718 117.9647 28.9014 69.2705 4.3455 40.8633 2.8257 64.0303 95.8335 6.7278 62.5672 110.5914 1.5191 144.2410 1.2157 62.7498 1.9649 2.0514 70.4641 2.6195 3.0860 0.5877 1.1366 0.9736 0.7337 276.7830 46.7812 16.9957 4.4989 107.4257 113.9329 1.2319 15.2323 4.3421 15.1684 4.3554 22.6575 265.5506 78.2233 4.0730 3.5542 30.0950 31.3888 16.4442 213.9893 61.4161 3.1751 76.2439 0.9687 262.3555 6.8316 0.8929 8.9718 5.2256 6.4819 2.1287 1.5529 24.6335 11.9223 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