Gaussian 09 GINC-KIMIK2027 CBGUSER 000292656 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16394.inp" -scrdir="/scratch/" chk=000292656.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 000292656 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 8 5 5 12 15 16 7 7 8 9 10 11 13 17 14 18 12 19 20 14 21 22 23 24 25 26 27 28 1.2205 1.2214 1.2146 1.3626 1.4775 1.4776 1.4939 1.4 1.5195 1.4023 1.401 1.4383 1.397 1.094 1.3968 1.0908 1.3739 1.086 1.1078 1.3996 1.0906 1.0902 1.1045 1.101 1.1114 1.1048 1.1035 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 2 2 3 7 7 8 5 5 6 1 1 6 6 6 13 7 7 14 8 8 12 4 4 11 9 9 14 10 10 13 4 4 4 23 23 24 4 4 4 26 26 27 4 4 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 15 15 15 16 16 16 16 16 16 15 16 16 3 7 7 8 9 9 6 10 10 6 11 11 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 122.2718 121.0341 116.6926 125.1667 117.0479 117.7723 123.5186 118.4043 118.0714 120.9693 117.3171 121.7117 118.7843 125.5294 115.6857 120.5387 118.9501 120.5063 118.9964 120.7041 120.2994 120.1725 118.0933 121.7325 124.2889 116.6294 119.0721 120.2262 119.8495 119.9235 120.1172 119.7645 120.1178 110.9735 111.3955 110.5255 108.6077 107.7943 107.4008 110.7317 111.7338 110.6538 107.6252 108.3762 107.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 1 1 6 6 6 6 17 17 7 7 18 18 8 8 19 19 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 11 20 11 20 23 24 25 23 24 25 26 27 28 26 27 28 6 10 6 10 5 10 5 10 1 11 1 11 13 17 13 17 14 18 14 18 12 19 12 19 14 21 14 21 13 22 13 22 4 20 4 20 10 22 10 22 1.3318 -177.5285 -178.2077 2.932 -78.8365 160.0181 40.7006 100.7218 -20.4235 -139.7411 123.2062 3.2453 -116.6011 -56.358 -176.3189 63.8347 96.2455 -84.254 -85.0011 94.4994 -0.3152 -179.7935 178.8065 -0.6718 133.5517 -46.7254 -45.5727 134.1502 0.8445 -178.352 -179.9854 0.8181 -179.4253 0.5348 0.0713 -179.9687 -10.9953 168.5478 169.3031 -11.1538 -0.4264 179.9011 178.7576 -0.915 0.3666 -179.8879 -179.5936 0.1519 -174.8505 3.9839 5.6235 -175.5422 -0.192 -179.9366 179.4803 -0.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6578 LenP2D= 21919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.84D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00260 0.00640 0.00773 0.00987 0.01436 0.01659 0.01853 0.02041 0.02070 0.02097 0.02101 0.02111 0.02119 0.02175 0.02209 0.02393 0.02456 0.02547 0.04487 0.07189 0.07226 0.07345 0.07363 0.09289 0.15330 0.15850 0.15920 0.15944 0.15994 0.16003 0.16008 0.16015 0.16024 0.16057 0.16092 0.16149 0.20393 0.21972 0.22018 0.22580 0.22773 0.24467 0.24557 0.25042 0.25067 0.25372 0.26045 0.27552 0.29045 0.32443 0.32641 0.32984 0.33067 0.33168 0.33205 0.33302 0.33566 0.34359 0.34744 0.34753 0.34794 0.34905 0.34974 0.35651 0.39091 0.40233 0.41786 0.43810 0.45577 0.45896 0.46402 0.49880 0.51841 0.54060 0.70504 0.94191 0.96402 RFO step: Lambda=-1.17377273D-07. 1 2 0.00106408 0.00000073 0.00000260 0.00000258 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 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 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 2.42312 2.44843 2.43582 2.58231 2.78319 2.78165 2.80576 2.68505 2.88132 2.68115 2.67051 2.74878 2.66536 2.06817 2.66115 2.06675 2.62344 2.06612 2.07316 2.67472 2.06948 2.06857 2.09200 2.08103 2.09111 2.09181 2.08170 2.09171 2.10094 2.12209 2.05999 2.16575 2.05211 2.06498 2.21828 2.03551 2.02855 2.12277 2.01975 2.13893 2.04798 2.16678 2.06530 2.12476 2.04455 2.11387 2.08260 2.07812 2.12224 2.08117 2.08291 2.11908 2.21035 2.03103 2.04176 2.09697 2.09032 2.09587 2.08675 2.09208 2.10421 1.93703 1.91374 1.93138 1.89480 1.88947 1.89651 1.93741 1.91438 1.93619 1.89144 1.89194 1.89128 0.01500 -3.11737 3.13667 0.00430 -1.09543 3.09452 1.00271 2.06540 -0.02784 -2.11965 2.10065 0.01093 -2.07782 -1.06042 3.13305 1.04430 2.53547 -0.66798 -0.63326 2.44647 -0.15620 3.05151 3.03137 -0.04410 2.51903 -0.70401 -0.66839 2.39176 0.02497 -3.11593 -3.07573 0.06655 -3.04909 0.07055 0.03001 -3.13353 -0.08523 3.06343 -3.13939 0.00927 0.00761 -3.14128 -3.13470 -0.00041 0.00464 3.12875 -3.11442 0.00968 -3.12140 0.01093 0.01298 -3.13788 -0.02293 3.13627 3.12599 0.00200 -0.00018 0.00012 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00001 0.00005 -0.00005 0.00002 0.00002 0.00005 0.00005 -0.00010 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 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 -0.00027 0.00013 0.00005 0.00010 -0.00006 0.00000 0.00017 -0.00009 0.00004 -0.00008 -0.00008 0.00022 0.00006 0.00000 0.00005 -0.00001 -0.00007 -0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00009 0.00002 0.00003 -0.00002 -0.00002 -0.00019 0.00001 0.00016 -0.00014 -0.00001 0.00015 0.00031 0.00019 -0.00051 -0.00009 0.00013 -0.00004 -0.00016 0.00005 0.00011 -0.00009 -0.00018 0.00027 0.00018 -0.00009 -0.00009 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00015 0.00005 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 0.00004 0.00029 0.00039 -0.00017 -0.00008 -0.00066 -0.00048 -0.00055 -0.00021 -0.00003 -0.00009 0.00042 0.00044 0.00037 -0.00005 -0.00002 -0.00009 0.00061 0.00068 0.00013 0.00020 -0.00057 -0.00064 -0.00010 -0.00017 -0.00022 -0.00037 -0.00070 -0.00084 0.00004 0.00011 0.00048 0.00054 0.00013 -0.00009 0.00019 -0.00003 0.00100 0.00077 0.00115 0.00093 0.00005 0.00004 -0.00002 -0.00002 -0.00009 0.00017 0.00014 0.00040 -0.00013 -0.00022 0.00010 0.00000 -0.00002 -0.00029 -0.00002 -0.00028 -0.00008 0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00012 0.00005 0.00006 0.00000 0.00000 0.00008 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00006 0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00009 0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00012 0.00017 -0.00019 -0.00014 -0.00003 -0.00010 -0.00007 0.00026 0.00020 0.00022 0.00048 0.00051 0.00049 0.00018 0.00021 0.00018 -0.00012 -0.00024 0.00002 -0.00010 0.00005 0.00017 -0.00007 0.00005 0.00020 0.00022 0.00032 0.00034 0.00005 0.00000 -0.00006 -0.00011 -0.00002 0.00008 -0.00015 -0.00004 0.00005 0.00016 0.00004 0.00015 -0.00006 0.00001 -0.00001 0.00006 0.00014 -0.00006 0.00003 -0.00017 0.00015 0.00010 0.00004 -0.00001 -0.00004 0.00016 -0.00010 0.00010 -0.00035 0.00018 0.00005 0.00005 -0.00007 0.00005 0.00005 -0.00004 0.00010 -0.00008 -0.00008 0.00030 0.00008 0.00000 0.00006 -0.00001 -0.00008 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00006 0.00010 -0.00007 -0.00004 -0.00019 0.00002 0.00016 -0.00018 0.00005 0.00013 0.00031 0.00021 -0.00054 -0.00009 0.00018 -0.00009 -0.00014 0.00007 0.00007 -0.00007 -0.00019 0.00025 0.00009 -0.00003 -0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00011 0.00003 0.00000 -0.00002 0.00001 0.00008 -0.00004 -0.00006 0.00003 0.00041 0.00056 -0.00037 -0.00022 -0.00070 -0.00058 -0.00062 0.00005 0.00017 0.00013 0.00090 0.00095 0.00086 0.00013 0.00019 0.00009 0.00049 0.00043 0.00015 0.00010 -0.00053 -0.00047 -0.00017 -0.00011 -0.00002 -0.00015 -0.00037 -0.00051 0.00009 0.00011 0.00042 0.00043 0.00010 -0.00001 0.00004 -0.00008 0.00105 0.00093 0.00119 0.00108 -0.00001 0.00005 -0.00002 0.00003 0.00005 0.00011 0.00017 0.00023 0.00003 -0.00012 0.00014 -0.00001 -0.00006 -0.00012 -0.00012 -0.00018 2.42277 2.44860 2.43587 2.58237 2.78313 2.78170 2.80581 2.68500 2.88142 2.68107 2.67043 2.74908 2.66544 2.06818 2.66121 2.06674 2.62336 2.06610 2.07318 2.67467 2.06948 2.06858 2.09201 2.08106 2.09108 2.09181 2.08169 2.09172 2.10087 2.12208 2.06005 2.16586 2.05203 2.06494 2.21809 2.03553 2.02871 2.12259 2.01979 2.13906 2.04829 2.16699 2.06476 2.12467 2.04473 2.11378 2.08246 2.07819 2.12231 2.08111 2.08272 2.11934 2.21045 2.03100 2.04170 2.09701 2.09032 2.09583 2.08680 2.09207 2.10418 1.93704 1.91375 1.93143 1.89469 1.88950 1.89651 1.93738 1.91439 1.93628 1.89140 1.89188 1.89130 0.01542 -3.11680 3.13630 0.00408 -1.09612 3.09394 1.00209 2.06545 -0.02767 -2.11952 2.10154 0.01188 -2.07696 -1.06029 3.13323 1.04439 2.53595 -0.66755 -0.63311 2.44657 -0.15673 3.05104 3.03120 -0.04421 2.51901 -0.70416 -0.66876 2.39125 0.02507 -3.11582 -3.07531 0.06698 -3.04899 0.07054 0.03005 -3.13361 -0.08418 3.06437 -3.13820 0.01035 0.00760 -3.14124 -3.13472 -0.00037 0.00470 3.12886 -3.11425 0.00991 -3.12137 0.01080 0.01312 -3.13789 -0.02300 3.13615 3.12586 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000026 0.003422 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.664477e-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 1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 8 5 5 12 15 16 7 7 8 9 10 11 13 17 14 18 12 19 20 14 21 22 23 24 25 26 27 28 1.2823 1.2957 1.289 1.3665 1.4728 1.472 1.4847 1.4209 1.5247 1.4188 1.4132 1.4546 1.4104 1.0944 1.4082 1.0937 1.3883 1.0933 1.0971 1.4154 1.0951 1.0946 1.107 1.1012 1.1066 1.1069 1.1016 1.1069 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 15 2 2 3 7 7 8 5 5 6 1 1 6 6 6 13 7 7 14 8 8 12 4 4 11 9 9 14 10 10 13 4 4 4 23 23 24 4 4 4 26 26 27 4 4 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 15 15 15 16 16 16 16 16 16 15 16 16 3 7 7 8 9 9 6 10 10 6 11 11 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.3748 121.5868 118.0289 124.0885 117.577 118.3146 127.0979 116.6264 116.2276 121.6256 115.7229 122.5517 117.3403 124.1471 118.333 121.74 117.1442 121.1158 119.3244 119.0676 121.5957 119.2424 119.3417 121.4145 126.644 116.3696 116.9845 120.1476 119.7667 120.0844 119.5622 119.8676 120.5625 110.9834 109.649 110.6601 108.5639 108.2585 108.6622 111.0052 109.6857 110.9356 108.3716 108.4002 108.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 1 1 6 6 6 6 17 17 7 7 18 18 8 8 19 19 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 11 20 11 20 23 24 25 23 24 25 26 27 28 26 27 28 6 10 6 10 5 10 5 10 1 11 1 11 13 17 13 17 14 18 14 18 12 19 12 19 14 21 14 21 13 22 13 22 4 20 4 20 10 22 10 0.8596 -178.612 179.7179 0.2462 -62.7633 177.3031 57.4513 118.3386 -1.5951 -121.4469 120.3582 0.6263 -119.0501 -60.7577 179.5103 59.834 145.2716 -38.2727 -36.2833 140.1723 -8.9499 174.8387 173.6848 -2.5266 144.3297 -40.3367 -38.2959 137.0377 1.4309 -178.5295 -176.2266 3.813 -174.7 4.0423 1.7196 -179.5382 -4.8832 175.5217 -179.8737 0.5311 0.436 -179.9822 -179.6051 -0.0234 0.2661 179.2642 -178.4433 0.5549 -178.8428 0.626 0.7437 -179.7875 -1.3138 179.6951 179.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724487 0.000000 4.194054 2.162378 0.000000 4.214985 4.314950 4.909430 0.000000 4.021450 1.221411 1.214570 4.621843 0.000000 2.363202 3.252611 3.178124 4.911233 2.518700 0.000000 3.538824 2.320099 2.323279 5.269449 1.493850 1.399976 0.000000 1.220524 3.586799 3.438157 3.715828 3.007819 1.519535 2.572617 0.000000 2.911886 4.493868 4.434105 6.053836 3.789802 1.402271 2.407072 2.506140 0.000000 4.730505 3.116019 3.196699 6.604282 2.472903 2.446355 1.400988 3.859876 2.803792 0.000000 2.366162 3.055881 3.504588 2.419473 2.952183 2.504461 3.077574 1.438312 3.647057 4.425410 0.000000 2.852387 3.995517 4.261702 1.362627 3.979464 3.775259 4.356575 2.437798 4.863800 5.735600 1.373929 0.000000 4.267810 4.952719 4.949924 7.240911 4.271484 2.430811 2.778281 3.803278 1.397020 2.423212 4.830472 6.122857 0.000000 5.016142 4.392905 4.449645 7.477450 3.759626 2.814154 2.410612 4.332793 2.424730 1.396799 5.145244 6.489026 1.399635 0.000000 5.156321 3.800065 4.961911 1.477514 4.480344 5.217282 5.275382 4.362050 6.398569 6.465902 2.927906 2.487920 7.407979 7.437049 0.000000 5.136470 5.696744 6.080338 1.477583 5.963482 6.230079 6.657331 4.904375 7.327910 8.017665 3.763686 2.473056 8.578259 8.881191 2.515484 0.000000 2.693794 5.344262 5.246410 6.180486 4.670492 2.155988 3.396750 2.674549 1.093985 3.897607 3.887621 4.929247 2.167976 3.419000 6.701975 7.335963 0.000000 5.657733 3.141982 3.280925 7.110381 2.672064 3.433527 2.171033 4.741822 3.894625 1.090845 5.125005 6.381280 3.413628 2.162973 6.810729 8.521860 4.988398 0.000000 3.292419 2.375550 3.488469 2.722133 2.645419 2.649938 2.860053 2.172384 3.793818 4.072884 1.085997 2.153278 4.768226 4.881806 2.640299 4.189577 4.223372 4.657122 0.000000 2.557004 4.884621 4.746313 2.106452 4.656245 4.145432 4.912816 2.650552 5.099368 6.300991 2.143368 1.107794 6.439576 6.950902 3.467786 2.636019 4.986996 7.017963 3.121070 0.000000 4.964368 6.023055 6.017333 8.144542 5.362021 3.416640 3.868889 4.664109 2.158192 3.410423 5.743997 6.997754 1.090619 2.161334 8.350578 9.449331 2.495237 4.313382 5.716642 7.243875 0.000000 6.082891 5.190661 5.275842 8.513930 4.628518 3.904351 3.400877 5.422862 3.412510 2.156739 6.209326 7.560158 2.163060 1.090201 8.393451 9.932526 4.320001 2.488371 5.882124 8.039466 2.490728 0.000000 5.419594 4.158764 5.603997 2.138025 4.920322 5.339299 5.488321 4.580365 6.368181 6.591278 3.176046 2.948391 7.335674 7.433051 1.104483 3.122039 6.617018 6.987367 2.710817 3.940755 8.207179 8.358292 0.000000 6.135798 4.504737 5.619554 2.140608 5.259183 6.251750 6.209811 5.391607 7.469314 7.368829 3.972974 3.375406 8.456209 8.412036 1.101022 2.592976 7.790063 7.612982 3.702296 4.227917 9.416942 9.343238 1.791141 0.000000 5.006720 2.751530 4.051789 2.137669 3.530714 4.660456 4.469581 4.057420 5.921301 5.592798 2.707225 2.706498 6.807778 6.667667 1.111353 3.365793 6.390557 5.835107 2.191097 3.759337 7.805942 7.584790 1.790312 1.783035 0.000000 5.880861 6.352133 6.990694 2.135288 6.746758 6.912876 7.377965 5.617249 7.933149 8.703369 4.417249 3.219166 9.173740 9.516075 2.777005 1.104763 7.888137 9.217542 4.708933 3.446610 10.002439 10.553568 3.058639 2.699622 3.817281 0.000000 4.816967 6.260859 6.350594 2.146769 6.331755 6.298287 6.893327 4.853434 7.304623 8.285985 3.966258 2.593374 8.625605 9.057971 3.463555 1.103535 7.183651 8.878286 4.628102 2.272923 9.442349 10.135254 4.014204 3.674544 4.217933 1.782295 0.000000 5.810280 5.861250 6.122781 2.134929 6.158743 6.801530 7.054517 5.544809 7.999248 8.397148 4.401963 3.181239 9.202831 9.378507 2.831183 1.105569 8.103440 8.789955 4.759598 3.356254 10.129867 10.410379 3.653128 2.548984 3.530625 1.792452 1.782389 0.000000 0.9749138 0.3217999 0.2719760 -9.96672 -9.96504 -9.95227 -9.94772 -9.94097 -9.92891 -9.92689 -9.92234 -9.91821 -9.91724 -9.88024 -1.17859 -1.00786 -0.95322 -0.89095 -0.81602 -0.73906 -0.71793 -0.70410 -0.67702 -0.64559 -0.63312 -0.58403 -0.54904 -0.53008 -0.50521 -0.50021 -0.48614 -0.47632 -0.45381 -0.44844 -0.43402 -0.42639 -0.42380 -0.40596 -0.39710 -0.37831 -0.37473 -0.37140 -0.35988 -0.35449 -0.34272 -0.33846 -0.33006 -0.31806 -0.28705 -0.28243 -0.27055 -0.25882 -0.24419 -0.22970 -0.18890 -0.18242 -0.11382 -0.07631 -0.05406 -0.03780 0.04380 0.05771 0.07046 0.07470 0.07988 0.09354 0.10709 0.12263 0.12701 0.12768 0.13104 0.13758 0.14110 0.14799 0.16376 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80662 -18.80477 -18.72628 -14.22435 -14.05473 -9.96672 -9.96504 -9.95227 -9.94772 -9.94097 -9.92891 -9.92689 -9.92234 -9.91821 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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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 1.13242 0.85926 0.96904 0.84692 1.32372 1.01025 1.07756 0.43804 0.34789 0.21245 1.13261 0.85890 0.98274 0.90840 1.06722 1.31245 0.96584 0.32721 0.42111 0.20628 1.13264 0.85886 0.98892 0.89740 1.15410 1.07416 1.10989 0.36748 0.26806 0.28437 1.15914 0.83120 0.82124 0.67046 0.96497 1.15070 0.96644 0.07233 0.37060 0.06503 1.15951 0.83055 0.89628 0.60001 0.99581 1.01363 0.96676 0.25189 0.19179 0.10327 1.17435 0.81377 0.75846 0.44028 0.92552 0.88199 0.80705 -0.03557 -0.07652 0.11164 1.17433 0.81376 0.76518 0.35785 0.88854 0.82562 0.87601 -0.02555 -0.02193 0.11841 1.17446 0.81377 0.78288 0.34152 0.92483 0.74387 0.86998 0.09576 0.18138 0.04392 1.17437 0.81399 0.75576 0.54990 0.90750 0.90564 0.80797 0.05030 0.19269 0.20924 1.17434 0.81405 0.75319 0.53493 0.89613 0.91733 0.82163 0.03736 0.16520 0.22036 1.17419 0.81409 0.74060 0.48213 0.89411 0.87199 0.92582 0.00613 0.31215 0.11196 1.17446 0.81414 0.77109 0.44135 0.89934 0.75197 0.92125 0.04863 0.17065 0.11447 1.17439 0.81411 0.75633 0.52266 0.91597 0.90171 0.80283 0.06465 0.11853 0.16261 1.17439 0.81414 0.75683 0.52053 0.92989 0.88221 0.80785 0.14686 0.01236 0.17341 1.17424 0.81439 0.73281 0.72121 0.97200 0.94717 0.77327 0.21926 0.21643 0.08467 1.17427 0.81440 0.73610 0.69851 0.79217 0.95597 0.93697 0.08921 0.21417 0.20396 0.51202 0.21338 0.51372 0.23217 0.51655 0.21027 0.50599 0.21861 0.51721 0.24308 0.51694 0.24170 0.50990 0.24557 0.51189 0.25376 0.50407 0.21856 0.51148 0.25205 0.51049 0.25115 0.51100 0.24924 2.5543 -1.0931 -3.0885 4.1543 -53.5382 -97.2147 -100.5016 5.8314 -0.4774 0.9777 30.2133 -13.4632 -16.7501 5.8314 -0.4774 0.9777 24.7067 29.6523 15.4666 -35.8978 15.3202 -9.8951 -7.5490 25.2887 10.5808 8.3115 -3117.0840 -863.8348 -692.9560 -97.2505 80.8817 -150.1678 142.8624 13.6712 196.9045 -754.0322 -712.7695 -265.4665 18.7161 -4.6113 -67.7628 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450420 0.000000 3.902052 2.283033 0.000000 4.221879 5.661849 4.616334 0.000000 4.239960 1.295651 1.288980 5.085266 0.000000 2.401009 3.615697 2.934339 5.018599 2.536879 0.000000 3.674774 2.379979 2.383573 5.527674 1.484743 1.420866 0.000000 1.282260 4.263489 2.991825 3.753612 3.125467 1.524729 2.637642 0.000000 2.855343 4.766059 4.284812 6.102760 3.799124 1.418803 2.416365 2.499976 0.000000 4.851908 2.814727 3.531110 6.866720 2.454145 2.485293 1.413170 3.924165 2.818680 0.000000 2.419492 4.017713 2.955644 2.461524 3.142844 2.558478 3.185813 1.454594 3.704268 4.535014 0.000000 2.858109 5.165869 3.874937 1.366502 4.342706 3.831311 4.541769 2.452767 4.861263 5.911394 1.388265 0.000000 4.247338 5.010134 5.016185 7.341978 4.278021 2.471402 2.798642 3.823453 1.410446 2.439915 4.913650 6.160076 0.000000 5.080747 4.206241 4.718739 7.673112 3.756935 2.867751 2.435036 4.386582 2.449072 1.408218 5.252678 6.606034 1.415398 0.000000 5.179045 5.128049 4.640586 1.472803 4.889052 5.347831 5.527118 4.395545 6.519270 6.747033 2.944035 2.464107 7.591413 7.689016 0.000000 5.094349 7.066253 5.853859 1.471986 6.464111 6.305748 6.915996 4.918206 7.311870 8.279491 3.795272 2.478154 8.615693 9.044765 2.524559 0.000000 2.521018 5.713321 4.978155 6.120288 4.677500 2.151194 3.400381 2.622830 1.094430 3.912966 3.899897 4.831089 2.186903 3.448007 6.737388 7.184742 0.000000 5.795451 2.509029 3.766392 7.409561 2.618130 3.460739 2.166787 4.800454 3.911841 1.093677 5.221693 6.580022 3.443300 2.189299 7.114831 8.844434 5.005909 0.000000 3.375771 3.254457 2.805479 2.778565 2.671028 2.741735 2.917103 2.206776 3.961830 4.160774 1.093343 2.169093 4.956584 5.037094 2.672807 4.240146 4.384349 4.691343 0.000000 2.484402 5.978063 4.412096 2.098238 5.007947 4.129847 5.057445 2.612986 4.982382 6.426979 2.124377 1.097068 6.362707 6.984974 3.439477 2.638742 4.745408 7.186300 3.111659 0.000000 4.898130 6.083140 6.083592 8.201387 5.372344 3.456370 3.893675 4.672213 2.173097 3.433712 5.818226 6.995151 1.095120 2.180969 8.514064 9.420940 2.519746 4.355032 5.925789 7.105903 0.000000 6.148886 4.876735 5.640265 8.721499 4.623526 3.962391 3.428770 5.480603 3.443773 2.171783 6.321076 7.682877 2.185685 1.094642 8.665683 10.108675 4.359280 2.526427 6.042891 8.077083 2.520962 0.000000 5.257893 5.045244 4.928333 2.135976 4.897062 5.155300 5.335986 4.375775 6.206281 6.439922 2.970440 2.810252 7.189742 7.288650 1.107037 3.254242 6.440072 6.828349 2.498204 3.826135 8.066549 8.220652 0.000000 6.177115 6.005047 5.575288 2.114856 5.873365 6.448080 6.595455 5.464977 7.615340 7.794525 4.021622 3.365958 8.686015 8.763468 1.101234 2.548545 7.807070 8.105283 3.766155 4.211577 9.602838 9.724308 1.792898 0.000000 5.209937 4.273458 3.848187 2.131589 4.135817 5.074442 5.009635 4.297461 6.368882 6.205068 2.906902 2.769912 7.357508 7.286292 1.106568 3.269831 6.739889 6.451387 2.439583 3.785313 8.352190 8.237038 1.793775 1.793622 0.000000 5.809138 7.729337 6.734761 2.135457 7.212948 6.957323 7.591693 5.612829 7.878356 8.906217 4.451567 3.212257 9.156185 9.616287 2.829045 1.106938 7.706231 9.479009 4.793323 3.414276 9.914626 10.659282 3.309164 2.601395 3.787768 0.000000 4.698550 7.523148 6.062410 2.114875 6.757106 6.288734 7.071060 4.803609 7.182644 8.456323 3.949587 2.561997 8.548512 9.115855 3.448153 1.101589 6.919099 9.113286 4.634632 2.241592 9.288226 10.200742 4.102423 3.626222 4.107416 1.790939 0.000000 5.808601 7.277447 6.022818 2.134550 6.753145 6.939834 7.405359 5.592733 8.051874 8.778099 4.442447 3.204009 9.333820 9.657864 2.821288 1.106884 8.003818 9.248819 4.791075 3.398964 10.194917 10.715484 3.764114 2.568607 3.335714 1.795553 1.790789 0.000000 0.9091360 0.3069975 0.2526308 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6534 LenP2D= 21622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.041855975843 -759.400827458859 0.641028516984 -759.869948516397 -0.469121057538 -758.171490496450 1.698458019947 -760.414654889780 -2.243164393330 -760.369789181044 0.044865708736 -760.444270378250 -0.074481197206 -760.450622515967 -0.006352137717 -760.458067954781 -0.007445438814 -760.458885832840 -0.000817878059 -760.458952772136 -0.000066939297 -760.458956771801 -0.000003999665 -760.459039459818 -0.000082688017 -760.459038623410 0.000000836408 -760.459039844090 -0.000001220681 -760.459039849975 -0.000000005885 -760.459039909016 -0.000000059040 -760.459039915338 -0.000000006322 -760.459039915735 -0.000000000397 -760.459039915759 -0.000000000024 -760.459039915799 -0.000000000040 -760.459039916 21 7.578523992506e+02 -3.908146894182e+03 1.323845348407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00492915e+00 -4.30075226e-01 -1.21511987e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012337034 -0.024305081 0.078562385 0.041029420 0.000302859 -0.087061437 0.004019210 0.069301104 0.069474112 0.014965936 0.003681001 0.001793871 -0.041949682 -0.060581381 0.014206905 0.012687833 -0.000789337 0.002258721 -0.005609521 -0.002164068 -0.002960742 -0.018049354 0.018607565 -0.061486452 -0.000740604 -0.006683831 0.005840744 0.000164592 0.009535065 -0.005246769 -0.001553782 -0.000739178 -0.006439725 0.008919375 0.000535153 0.002650189 -0.006110736 -0.009707832 0.003452803 -0.009846996 0.000247618 -0.003730123 -0.008649913 0.000769440 0.001282557 0.000201822 0.001027095 -0.000579587 0.001680728 0.000681845 0.000296558 -0.000417218 0.002824319 -0.001242942 0.000263626 0.001799883 -0.003674931 -0.002120179 0.001861506 -0.006879004 -0.001905719 -0.002449898 0.000300641 -0.002957082 0.000496743 -0.001190232 0.000210501 -0.001766482 -0.001530535 0.002662213 -0.000560473 0.003142097 0.003027984 -0.001787184 0.001917670 0.000792479 -0.000538504 -0.001046564 -0.003639275 -0.000672541 -0.001141597 0.000587311 0.001074594 -0.000968614 0.087061437 0.021040193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.482213634354 -760.482346318844 -0.000132684490 -760.482339433889 0.000006884955 -760.482347048300 -0.000007614411 -760.482431850894 -0.000084802594 -760.482419829896 0.000012020998 -760.482431699412 -0.000011869516 -760.482432367701 -0.000000668289 -760.482432425733 -0.000000058032 -760.482432438306 -0.000000012574 -760.482432438431 -0.000000000125 -760.482432438557 -0.000000000126 -760.482432438561 -0.000000000004 -760.482432439 13 7.569429734482e+02 -3.864675849654e+03 1.302823694397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799577 -18.797352 -18.727428 -14.206271 -14.057688 -9.974587 -9.974535 -9.952767 -9.950677 -9.945229 -9.940520 -9.934647 -9.930512 -9.929517 -9.924048 -9.892169 -1.106084 -0.950318 -0.920723 -0.894189 -0.812520 -0.736799 -0.716313 -0.705047 -0.681964 -0.646779 -0.633540 -0.582251 -0.548206 -0.533459 -0.502078 -0.485288 -0.475092 -0.468899 -0.446972 -0.444684 -0.436986 -0.430408 -0.418812 -0.405943 -0.396832 -0.382139 -0.377352 -0.367415 -0.364178 -0.354267 -0.342935 -0.335892 -0.323322 -0.317539 -0.284073 -0.266209 -0.260386 -0.252863 -0.244324 -0.229413 -0.189587 -0.183455 -0.132152 -0.084545 -0.054454 -0.039597 0.038623 0.051296 0.059361 0.071594 0.077690 0.085752 0.097904 0.112543 0.122798 0.123982 0.126209 0.132598 0.137000 0.146445 0.155483 0.165371 0.168157 0.177435 0.189488 0.200384 0.203544 0.213029 0.222134 0.230332 0.241469 0.244652 0.262347 0.273165 0.274335 0.280021 0.294281 0.298801 0.306419 0.316241 0.319425 0.328781 0.334106 0.346260 0.350025 0.354392 0.358124 0.368344 0.378486 0.388386 0.397438 0.401646 0.405905 0.424493 0.438688 0.455968 0.457435 0.474295 0.493965 0.495496 0.501706 0.508721 0.534920 0.554064 0.561596 0.568694 0.584055 0.598872 0.611669 0.615937 0.634341 0.645669 0.679483 0.689046 0.693344 0.725082 0.754253 0.756423 0.798263 0.809084 0.822520 0.837572 0.850702 0.867830 0.873518 0.895649 0.917931 0.936131 0.955944 0.965065 0.973874 0.998561 1.012655 1.026241 1.044758 1.062834 1.087312 1.095372 1.112503 1.124156 1.156761 1.193084 1.193539 1.266109 1.286203 1.330179 1.364730 1.452793 1.495233 1.597885 1.696904 1.719195 22.263683 22.458440 22.505017 22.522747 22.541140 22.557607 22.595411 22.649539 22.671437 22.728735 22.759150 31.337097 31.487911 41.461274 41.541710 41.573688 29.116580 29.116989 29.117675 22.046917 22.047268 15.955370 15.954384 15.956159 15.957783 15.957487 15.953190 15.954107 15.955651 15.955677 15.954227 15.953585 2.495112 2.823957 2.559954 1.892411 1.611181 1.802783 1.697244 1.622510 1.456195 1.831089 1.757323 1.559727 1.637323 1.704207 1.707124 1.519400 1.650672 1.598071 1.839328 1.786172 1.026235 1.502512 1.799229 1.395984 1.300286 1.012742 1.287351 1.563605 1.178430 1.280309 1.467128 1.411196 1.377891 1.831324 1.441529 2.453805 1.518786 2.206391 1.492614 2.369559 2.331149 1.718604 2.556411 1.793480 1.585231 1.687976 1.752719 1.393657 2.630447 1.387752 1.229295 1.883275 1.397575 1.831845 1.166532 1.003776 1.186186 1.432684 1.092412 1.625557 1.488439 1.095183 1.164767 1.797321 1.756100 1.929376 2.356429 1.336294 1.634827 1.660126 1.682284 1.360951 1.469136 1.366186 1.348609 1.696497 1.706103 1.785037 1.517197 1.636803 1.975590 1.515679 2.094073 2.018731 1.886077 1.907886 1.882152 1.636132 1.464784 1.980386 1.554879 1.873382 2.101552 2.229958 1.970636 2.200036 2.099097 1.992018 2.403486 2.134750 2.027801 2.005611 2.353758 2.382441 2.869867 2.148088 2.278315 2.942787 2.226128 2.736493 2.250206 2.138641 2.550807 2.601871 2.284072 2.346657 2.286767 2.514563 2.461898 2.291281 2.499290 2.987597 2.831662 2.637254 2.984593 2.723406 2.807738 2.900791 2.640800 2.830714 2.887687 2.821252 2.523847 2.803460 2.687325 2.731406 2.562863 2.717683 2.941245 2.556172 2.873526 2.676243 2.740061 2.805748 2.787699 3.741606 3.042262 3.029460 3.892374 4.822341 5.176463 5.319053 57.410276 57.402813 57.391035 57.408373 57.395508 57.403511 57.404656 57.397131 57.398146 57.390089 57.384140 80.067513 80.070716 105.850664 105.839668 105.844047 7.569429734482D+02 PT3497.400S Mon Apr 9 21:32:37 2018 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.217561 -0.182753 -0.135870 -0.072115 -0.009490 0.199040 0.227788 0.027611 -0.367373 -0.334528 -0.333158 -0.107345 -0.233792 -0.218458 -0.655464 -0.615723 0.274602 0.254111 0.273175 0.275401 0.239703 0.241359 0.244531 0.234353 0.277372 0.236471 0.238361 0.239752 0.00000 -9.97459 -9.97454 -9.95277 -9.95068 -9.94523 -9.94052 -9.93465 -9.93051 -9.92952 -9.92405 -9.89217 -1.10608 -0.95032 -0.92072 -0.89419 -0.81252 -0.73680 -0.71631 -0.70505 -0.68196 -0.64678 -0.63354 -0.58225 -0.54821 -0.53346 -0.50208 -0.48529 -0.47509 -0.46890 -0.44697 -0.44468 -0.43699 -0.43041 -0.41881 -0.40594 -0.39683 -0.38214 -0.37735 -0.36741 -0.36418 -0.35427 -0.34294 -0.33589 -0.32332 -0.31754 -0.28407 -0.26621 -0.26039 -0.25286 -0.24432 -0.22941 -0.18959 -0.18345 -0.13215 -0.08454 -0.05445 -0.03960 0.03862 0.05130 0.05936 0.07159 0.07769 0.08575 0.09790 0.11254 0.12280 0.12398 0.12621 0.13260 0.13700 0.14644 0.15548 0.16537 0.16816 0.17743 0.18949 0.20038 0.20354 0.21303 0.22213 0.23033 0.24147 0.24465 0.26235 0.27316 0.27433 0.28002 0.29428 0.29880 0.30642 0.31624 0.31943 0.32878 0.33411 0.34626 0.35002 0.35439 0.35812 0.36834 0.37849 0.38839 0.39744 0.40165 0.40591 0.42449 0.43869 0.45597 0.45744 0.47430 0.49397 0.49550 0.50171 0.50872 0.53492 0.55406 0.56160 0.56869 0.58405 0.59887 0.61167 0.61594 0.63434 0.64567 0.67948 0.68905 0.69334 0.72508 0.75425 0.75642 0.79826 0.80908 0.82252 0.83757 0.85070 0.86783 0.87352 0.89565 0.91793 0.93613 0.95594 0.96507 0.97387 0.99856 1.01266 1.02624 1.04476 1.06283 1.08731 1.09537 1.11250 1.12416 1.15676 1.19308 1.19354 1.26611 1.28620 1.33018 1.36473 1.45279 1.49523 1.59789 1.69690 1.71919 22.26368 22.45844 22.50502 22.52275 22.54114 22.55761 22.59541 22.64954 22.67144 22.72873 22.75915 31.33710 31.48791 41.46127 41.54171 41.57369 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85918 0.97155 0.87732 1.31610 1.01149 1.03828 0.45631 0.36420 0.24597 1.13277 0.85882 0.99076 0.93123 1.13729 1.23556 0.91057 0.39364 0.40262 0.21747 1.13279 0.85878 0.99392 0.93462 1.00081 1.18783 1.08997 0.30050 0.37395 0.30630 1.15913 0.83119 0.82079 0.67030 0.96044 1.14861 0.97508 0.05654 0.36894 0.08153 1.15967 0.83048 0.89205 0.66534 0.96813 0.99497 0.94313 0.25430 0.21389 0.08823 1.17440 0.81376 0.75860 0.46700 0.91399 0.87681 0.79557 -0.05746 -0.03263 0.07044 1.17438 0.81382 0.76294 0.40516 0.89772 0.80040 0.87369 -0.05185 -0.01050 0.09354 1.17456 0.81380 0.78275 0.37633 0.90750 0.73387 0.84456 0.06039 0.17462 0.03902 1.17441 0.81399 0.75660 0.56637 0.89949 0.88979 0.81534 0.05728 0.17703 0.20198 1.17438 0.81402 0.75535 0.55892 0.88906 0.90576 0.81931 0.08723 0.15184 0.19340 1.17424 0.81412 0.74111 0.49091 0.88595 0.86910 0.90896 0.00829 0.28861 0.12832 1.17445 0.81415 0.77193 0.43074 0.89421 0.75574 0.92134 0.03265 0.17822 0.12733 1.17443 0.81411 0.75814 0.53643 0.90337 0.88795 0.80731 0.05964 0.14124 0.14600 1.17441 0.81414 0.75649 0.53616 0.92323 0.86642 0.81527 0.15069 0.02864 0.14965 1.17425 0.81440 0.73443 0.71412 0.96657 0.94185 0.78437 0.21872 0.21020 0.09196 1.17427 0.81440 0.73666 0.70061 0.79549 0.95772 0.93216 0.08898 0.21271 0.20233 0.50944 0.20913 0.50842 0.21919 0.51652 0.24151 0.50959 0.21196 0.51445 0.24651 0.51418 0.24457 0.50881 0.24407 0.51245 0.25343 0.50740 0.22941 0.51057 0.25293 0.51125 0.24925 0.51033 0.24969 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.272933 -0.210725 -0.179471 -0.072545 -0.010197 0.219510 0.240704 0.092596 -0.352285 -0.349266 -0.309605 -0.100773 -0.228642 -0.215098 -0.650873 -0.615328 0.281432 0.272389 0.241965 0.278445 0.239041 0.241247 0.247121 0.234124 0.263195 0.236498 0.239497 0.239978 0.00000 1.14599372e+00 -8.78703832e-01 -1.04395742e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9128 -2.2334 -2.6535 4.5292 -50.3825 -98.8633 -101.4023 7.4899 -3.8603 2.9552 33.1668 -15.3139 -17.8530 7.4899 -3.8603 2.9552 45.9317 16.6772 26.8032 -30.1749 2.7329 -6.1730 0.3002 15.0260 23.9767 -0.5546 -3225.1018 -897.0590 -742.2303 -75.0829 25.0207 -121.8507 194.7380 -51.7574 237.2195 -793.1449 -759.9762 -289.6704 34.0627 -38.9590 -43.5546 0 -760.4824324 4.94E-9 4.367E-5 24.6587315,-11.3854974,-13.2732341,5.5685623,-2.8700666,2.1971258 C01 [X(C11H12N2O3)] 1.1459937 -0.8787038 -1.0439574 @ -0.000029601 0.000071593 -0.000160862 -0.000040519 0.000040143 -0.000107542 0.000021134 0.000013781 0.000052006 0.000012844 -0.000015603 -0.000021138 0.000050564 -0.000078880 0.000066270 -0.000017865 -0.000001316 -0.000018342 -0.000038788 -0.000007959 -0.000004593 0.000005817 -0.000096735 0.000253487 0.000043893 0.000013208 -0.000007147 0.000023987 0.000028789 -0.000019906 0.000056554 0.000040124 -0.000074485 -0.000027683 -0.000015498 -0.000010793 -0.000022792 0.000007015 -0.000022113 0.000004169 -0.000015906 0.000019780 -0.000016239 0.000010792 0.000027359 0.000003657 0.000005303 0.000017686 -0.000015876 -0.000004627 -0.000000383 -0.000000447 0.000004912 0.000002469 -0.000024972 0.000012054 0.000010342 -0.000005186 0.000001920 0.000005049 -0.000003176 0.000003547 -0.000004488 0.000001103 0.000001154 -0.000007397 0.000003354 -0.000003358 -0.000001856 0.000003430 -0.000000643 -0.000001525 0.000002278 -0.000003489 0.000001845 0.000000664 0.000000404 0.000003740 0.000001508 -0.000006524 -0.000002416 0.000008188 -0.000004201 0.000004954 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292656 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17314.inp" -scrdir="/scratch/" chk=000292656-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 000292656 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000057 0.025172 0.008217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.4267455377 184 432 184 58 58 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 28 28 28 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450421 0.000000 3.902053 2.283032 0.000000 4.221879 5.661850 4.616334 0.000000 4.239959 1.295651 1.288980 5.085265 0.000000 2.401009 3.615697 2.934340 5.018599 2.536879 0.000000 3.674774 2.379979 2.383572 5.527673 1.484743 1.420866 0.000000 1.282260 4.263490 2.991825 3.753612 3.125467 1.524729 2.637642 0.000000 2.855342 4.766059 4.284812 6.102760 3.799124 1.418802 2.416366 2.499976 0.000000 4.851907 2.814727 3.531110 6.866720 2.454145 2.485292 1.413171 3.924165 2.818679 0.000000 2.419492 4.017714 2.955645 2.461524 3.142844 2.558479 3.185813 1.454594 3.704268 4.535014 0.000000 2.858109 5.165869 3.874938 1.366502 4.342706 3.831312 4.541769 2.452766 4.861263 5.911393 1.388265 0.000000 4.247337 5.010134 5.016185 7.341978 4.278021 2.471401 2.798643 3.823453 1.410446 2.439914 4.913651 6.160075 0.000000 5.080748 4.206241 4.718739 7.673112 3.756935 2.867751 2.435037 4.386583 2.449073 1.408218 5.252679 6.606035 1.415399 0.000000 5.179045 5.128050 4.640586 1.472802 4.889051 5.347831 5.527117 4.395545 6.519270 6.747032 2.944035 2.464107 7.591413 7.689016 0.000000 5.094349 7.066254 5.853860 1.471987 6.464112 6.305749 6.915996 4.918206 7.311870 8.279491 3.795272 2.478154 8.615693 9.044766 2.524560 0.000000 2.521018 5.713320 4.978155 6.120287 4.677499 2.151193 3.400381 2.622829 1.094430 3.912966 3.899897 4.831088 2.186903 3.448008 6.737388 7.184742 0.000000 5.795452 2.509029 3.766392 7.409561 2.618131 3.460739 2.166788 4.800455 3.911841 1.093678 5.221694 6.580022 3.443301 2.189299 7.114831 8.844435 5.005910 0.000000 3.375772 3.254457 2.805479 2.778565 2.671027 2.741736 2.917103 2.206777 3.961830 4.160774 1.093344 2.169094 4.956585 5.037095 2.672806 4.240146 4.384350 4.691343 0.000000 2.484402 5.978063 4.412097 2.098238 5.007947 4.129847 5.057445 2.612985 4.982382 6.426979 2.124376 1.097067 6.362707 6.984974 3.439477 2.638742 4.745407 7.186300 3.111660 0.000000 4.898130 6.083140 6.083592 8.201386 5.372344 3.456370 3.893675 4.672213 2.173097 3.433712 5.818227 6.995151 1.095120 2.180969 8.514063 9.420941 2.519746 4.355032 5.925789 7.105903 0.000000 6.148886 4.876735 5.640265 8.721498 4.623526 3.962391 3.428770 5.480603 3.443773 2.171783 6.321077 7.682877 2.185685 1.094641 8.665682 10.108675 4.359280 2.526427 6.042892 8.077083 2.520961 0.000000 5.257893 5.045245 4.928333 2.135976 4.897061 5.155300 5.335986 4.375775 6.206281 6.439922 2.970440 2.810252 7.189742 7.288650 1.107037 3.254242 6.440072 6.828349 2.498203 3.826135 8.066549 8.220652 0.000000 6.177115 6.005048 5.575288 2.114856 5.873364 6.448080 6.595454 5.464977 7.615340 7.794524 4.021622 3.365959 8.686015 8.763468 1.101234 2.548546 7.807069 8.105283 3.766155 4.211577 9.602838 9.724308 1.792898 0.000000 5.209938 4.273459 3.848187 2.131589 4.135817 5.074442 5.009635 4.297461 6.368882 6.205068 2.906902 2.769913 7.357508 7.286293 1.106568 3.269832 6.739889 6.451387 2.439583 3.785314 8.352190 8.237038 1.793775 1.793621 0.000000 5.809138 7.729337 6.734761 2.135457 7.212947 6.957323 7.591692 5.612828 7.878355 8.906217 4.451566 3.212257 9.156184 9.616287 2.829045 1.106937 7.706231 9.479009 4.793323 3.414276 9.914625 10.659282 3.309164 2.601395 3.787768 0.000000 4.698551 7.523149 6.062410 2.114876 6.757106 6.288735 7.071060 4.803610 7.182645 8.456323 3.949587 2.561998 8.548512 9.115856 3.448153 1.101589 6.919099 9.113287 4.634633 2.241593 9.288226 10.200742 4.102423 3.626222 4.107417 1.790939 0.000000 5.808602 7.277448 6.022819 2.134551 6.753145 6.939835 7.405359 5.592733 8.051874 8.778099 4.442447 3.204009 9.333820 9.657865 2.821289 1.106884 8.003817 9.248820 4.791075 3.398964 10.194918 10.715485 3.764114 2.568607 3.335714 1.795552 1.790789 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,6,7,8,4,5,1,2,3/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s1s6;s6;s7;s8;s4s11;s9;s10s13;s4;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9091360 0.3069975 0.2526308 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= 7260 NPrTT= 37500 LenC2= 6534 LenP2D= 21622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.045965536322 -760.080395516250 -0.034429979928 -758.194632136041 1.885763380209 -760.152884368215 -1.958252232174 -759.957497867742 0.195386500473 -760.452606995639 -0.495109127897 -760.468742469075 -0.016135473437 -760.480837717488 -0.012095248412 -760.482169454796 -0.001331737309 -760.482290256278 -0.000120801482 -760.482312020481 -0.000021764203 -760.482315446454 -0.000003425973 -760.482404459860 -0.000089013405 -760.482321685617 0.000082774242 -760.482405431466 -0.000083745849 -760.482410896673 -0.000005465207 -760.482411211647 -0.000000314974 -760.482411262018 -0.000000050371 -760.482411272813 -0.000000010795 -760.482411273319 -0.000000000506 -760.482411273460 -0.000000000141 -760.482411273496 -0.000000000036 -760.482411273 22 7.569430147420e+02 -3.864675912726e+03 1.302823741173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 6.82D+02 1.72D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 3.17D+02 5.82D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 1.08D+00 1.13D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.02D-03 2.97D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.46D-07 2.88D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.62D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 2.30D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.761 13.767 153.198 13.822 -7.683 88.966 442.680 33.547 364.869 48.845 -56.902 191.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.100S Mon Apr 9 21:38:45 2018 -18.79958 -18.79735 -18.72743 -14.20627 -14.05768 -9.97458 -9.97453 -9.95277 -9.95069 -9.94522 -9.94053 -9.93465 -9.93051 -9.92952 -9.92405 -9.89217 -1.10609 -0.95032 -0.92072 -0.89419 -0.81251 -0.73680 -0.71631 -0.70505 -0.68196 -0.64678 -0.63354 -0.58225 -0.54820 -0.53346 -0.50207 -0.48529 -0.47509 -0.46890 -0.44697 -0.44468 -0.43698 -0.43041 -0.41881 -0.40594 -0.39683 -0.38214 -0.37735 -0.36741 -0.36418 -0.35427 -0.34294 -0.33589 -0.32332 -0.31754 -0.28407 -0.26621 -0.26039 -0.25286 -0.24433 -0.22942 -0.18959 -0.18345 -0.13215 -0.08455 -0.05446 -0.03960 0.03863 0.05130 0.05937 0.07159 0.07769 0.08576 0.09791 0.11254 0.12279 0.12399 0.12622 0.13260 0.13700 0.14645 0.15548 0.16541 0.16818 0.17744 0.18948 0.20038 0.20354 0.21303 0.22212 0.23034 0.24146 0.24464 0.26232 0.27313 0.27436 0.28002 0.29429 0.29880 0.30645 0.31626 0.31944 0.32878 0.33411 0.34627 0.35000 0.35438 0.35813 0.36834 0.37849 0.38840 0.39741 0.40166 0.40590 0.42449 0.43869 0.45597 0.45744 0.47431 0.49395 0.49549 0.50172 0.50873 0.53494 0.55407 0.56160 0.56869 0.58407 0.59888 0.61168 0.61595 0.63435 0.64571 0.67948 0.68905 0.69333 0.72510 0.75424 0.75643 0.79824 0.80907 0.82252 0.83757 0.85070 0.86783 0.87351 0.89567 0.91794 0.93611 0.95596 0.96506 0.97386 0.99854 1.01266 1.02624 1.04477 1.06283 1.08732 1.09535 1.11247 1.12413 1.15670 1.19308 1.19353 1.26612 1.28621 1.33016 1.36477 1.45281 1.49521 1.59789 1.69691 1.71919 22.26368 22.45844 22.50501 22.52275 22.54114 22.55761 22.59541 22.64954 22.67143 22.72874 22.75915 31.33710 31.48792 41.46127 41.54171 41.57369 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.272973 -0.210731 -0.179501 -0.072641 -0.010188 0.219360 0.240880 0.092670 -0.352204 -0.349298 -0.309535 -0.100834 -0.228673 -0.215107 -0.650791 -0.615372 0.281405 0.272403 0.241941 0.278457 0.239051 0.241244 0.247105 0.234115 0.263173 0.236525 0.239511 0.240007 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 O O O N N C C C C C C C C C C C -0.272973 -0.210731 -0.179501 -0.072641 -0.010188 0.219360 0.240880 0.092670 -0.070799 -0.076895 -0.067593 0.177623 0.010379 0.026137 0.093602 0.100672 0.00000 1.04852388e+00 -1.00947030e-01 -1.43716874e+00 2.40760829e+02 1.37673183e+01 1.53198446e+02 1.38221414e+01 -7.68344107e+00 8.89657763e+01 -6.4966 0.0002 0.0008 0.0009 1.5338 7.3666 28.6535 32.6746 45.6866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6484 32.6554 45.6509 72.4225 88.6764 112.8061 119.6894 143.4734 172.0027 176.4412 231.6152 239.4093 276.6893 291.4386 353.5250 385.2512 390.6123 408.3263 426.5052 499.7287 547.0175 576.0692 632.2623 658.3043 667.0195 697.6222 761.2066 776.7725 783.9404 807.2625 831.5273 887.0236 893.2238 969.6889 972.9492 999.0008 1029.5318 1046.7817 1058.7772 1075.7669 1093.5535 1114.1504 1131.4210 1131.7763 1173.8649 1197.5022 1221.6843 1236.8933 1266.7494 1296.8046 1344.6063 1364.8030 1382.6909 1415.4576 1424.1255 1435.3762 1449.8032 1460.0551 1463.8681 1473.7418 1490.0811 1499.9767 1518.2624 1572.5317 1601.7577 1643.3008 2965.7117 2971.7848 3042.1242 3046.8582 3105.0492 3110.9284 3131.5768 3141.5026 3157.1740 3160.7628 3168.8645 3180.3093 6.2100 2.8099 6.8074 4.3002 1.7450 2.9392 3.1704 1.6251 5.1288 2.2876 3.2632 4.6623 3.8178 5.6338 8.1778 4.4575 3.1641 3.5234 2.8004 4.1537 5.0682 4.1487 6.6945 5.6971 7.1725 4.5590 4.0263 6.7750 1.4366 5.9699 1.6436 3.2743 1.5959 1.3877 1.2393 1.3534 2.9579 4.8192 1.5398 2.1992 1.2284 1.7393 1.4805 1.7221 1.0660 1.8189 9.0674 2.8200 1.5551 1.5931 1.9357 11.5375 6.9447 2.1455 2.3922 1.1456 1.4664 2.0806 1.0472 1.0417 1.0614 1.2810 8.4198 6.5468 6.7053 5.0829 1.0351 1.0366 1.1020 1.1014 1.0985 1.0988 1.0922 1.0865 1.0906 1.0905 1.0953 1.0993 0.0030 0.0018 0.0084 0.0133 0.0081 0.0220 0.0268 0.0197 0.0894 0.0420 0.1031 0.1574 0.1722 0.2819 0.6022 0.3898 0.2844 0.3461 0.3001 0.6112 0.8935 0.8112 1.5768 1.4546 1.8802 1.3073 1.3746 2.4085 0.5202 2.2922 0.6696 1.5179 0.7502 0.7688 0.6912 0.7958 1.8472 3.1112 1.0170 1.4995 0.8655 1.2720 1.1166 1.2996 0.8654 1.5368 7.9735 2.5419 1.4703 1.5785 2.0619 12.6620 7.8227 2.5327 2.8585 1.3907 1.8161 2.6133 1.3222 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