Gaussian 09 GINC-KIMIK2123 CBGUSER 000074833 EM64L-G09RevD.01 6-Jun-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 216.1728999999999 0 1 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9493.inp" -scrdir="/scratch/" chk=000074833.chk nprocshared=8 mem=31GB #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 000074833 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 2 3 6 8 14 9 14 22 23 24 9 10 11 12 13 16 17 12 18 13 19 20 21 15 25 26 27 1.4562 1.4564 1.7087 1.7457 1.2282 1.4638 1.3741 1.0161 1.0274 1.0273 1.4915 1.3949 1.3949 1.3948 1.3948 1.096 1.0966 1.395 1.0866 1.3949 1.0868 1.0864 1.0864 1.5053 1.0936 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 9 9 14 1 1 23 9 9 10 1 1 12 5 5 5 7 7 16 7 7 12 7 7 13 8 8 10 8 8 11 4 4 5 14 14 14 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 6 8 6 8 8 14 22 22 23 24 24 10 11 11 12 13 13 7 16 17 16 17 17 12 18 18 13 19 19 10 20 20 11 21 21 5 15 15 25 26 27 26 27 27 119.7638 108.8147 108.4088 108.7052 108.5251 100.9963 122.513 117.7152 119.7519 117.65 117.6562 113.8576 120.0008 120.0021 119.997 119.9953 119.9987 120.0059 112.3827 107.0544 109.0054 110.7985 110.5927 106.7873 120.0014 120.8205 119.1779 120.0009 120.6993 119.2995 119.9947 121.2552 118.7491 120.0 121.2419 118.7568 126.5578 121.8406 111.5929 109.6708 109.5868 110.2713 109.1191 108.6506 109.5196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 14 14 14 22 22 22 9 9 22 22 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 7 7 18 18 7 7 19 19 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 23 24 23 24 23 24 12 13 12 13 12 13 7 16 17 7 16 17 4 15 4 15 5 16 17 5 16 17 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 8 20 8 20 8 21 8 21 25 26 27 25 26 27 -5.0549 137.1354 -137.049 5.1413 108.903 -108.9067 24.259 -155.6783 155.8122 -24.1252 -90.0044 90.0583 -89.9977 148.1314 32.9691 88.3733 -33.4976 -148.6598 0.0032 178.9401 -178.3358 0.6011 89.9931 -150.2906 -32.0774 -90.073 29.6433 147.8566 179.9339 0.0512 0.0 -179.8828 -179.9352 0.2463 -0.0012 -179.8198 -179.9489 0.4107 -0.0115 -179.6519 179.9476 -0.4798 0.0103 179.5828 0.0064 179.6557 179.8911 -0.4596 -0.0039 -179.587 179.8172 0.2341 -9.6775 110.0842 -129.2861 171.3276 -68.9107 51.7191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6214 LenP2D= 20349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.91D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00351 0.00865 0.00913 0.01182 0.01319 0.01640 0.01770 0.02016 0.02139 0.02153 0.02157 0.02158 0.02168 0.02226 0.02255 0.02827 0.03907 0.05504 0.06701 0.06918 0.07287 0.10169 0.10589 0.10693 0.12779 0.13089 0.13956 0.15595 0.15884 0.15933 0.15997 0.16001 0.16016 0.16043 0.16114 0.16352 0.17918 0.18835 0.21946 0.22002 0.22181 0.22479 0.23379 0.24568 0.24993 0.25241 0.25783 0.26823 0.27530 0.32778 0.33713 0.34094 0.34324 0.34404 0.34551 0.34921 0.35189 0.35223 0.35236 0.35607 0.37134 0.41967 0.42317 0.42485 0.43185 0.44976 0.46164 0.46458 0.46677 0.49038 0.49405 0.50936 0.92356 0.92993 RFO step: Lambda=-8.85353747D-08. 1 2 3 0.00156452 0.00000254 0.00000000 0.00000236 0.00000009 0.00000009 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 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 D57 D58 3.07819 3.07884 3.48634 3.55573 2.39743 2.78102 2.62864 1.92944 1.95410 1.95410 2.88182 2.68369 2.67701 2.65482 2.64909 2.09081 2.09223 2.66436 2.06991 2.67066 2.07166 2.06842 2.06842 2.88127 2.08564 2.08521 2.08568 2.15744 1.85479 1.88376 1.85415 1.87975 1.80311 2.12719 2.07036 2.08550 1.87940 1.87962 1.97209 2.09424 2.10465 2.08398 2.06413 2.05888 2.15993 1.97697 1.91790 1.83528 1.92168 1.92554 1.88263 2.10747 2.08409 2.09156 2.11015 2.09063 2.08241 2.05373 2.10297 2.12609 2.05098 2.10314 2.12885 2.12782 2.13819 2.01718 1.90133 1.90452 1.98382 1.86941 1.89963 1.90175 0.08835 2.22014 -2.23789 -0.10609 2.06916 -2.08222 0.40115 -2.71775 2.76718 -0.35172 -1.55856 1.60572 -1.99306 2.13278 0.11086 1.13068 -1.02666 -3.04859 0.01949 -3.11971 -3.10410 0.03989 0.93714 3.09241 -1.11478 -2.23176 -0.07650 1.99950 3.12528 -0.00353 0.01068 -3.11814 -3.12672 0.01259 -0.01228 3.12703 -3.13239 -0.02053 -0.01490 3.09696 3.13092 0.01152 0.01336 -3.10603 0.00242 -3.10903 3.13117 0.01973 0.00068 3.11972 -3.13865 -0.01960 -1.03331 1.00219 3.12856 2.10587 -2.14182 -0.01545 -0.00003 0.00003 0.00009 0.00008 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00009 -0.00007 -0.00003 0.00006 0.00004 0.00003 0.00005 0.00003 0.00005 0.00003 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00107 -0.00110 -0.00108 -0.00087 -0.00090 -0.00087 0.00009 0.00020 -0.00012 -0.00001 -0.00093 -0.00085 -0.00088 -0.00098 -0.00090 -0.00093 -0.00006 -0.00007 -0.00001 -0.00002 0.00007 0.00008 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00308 -0.00320 -0.00312 -0.00320 -0.00332 -0.00323 0.00006 0.00013 0.00016 0.00032 -0.00006 0.00006 0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00005 -0.00008 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00004 0.00003 0.00015 -0.00012 -0.00002 0.00004 -0.00007 0.00001 -0.00004 -0.00004 0.00008 -0.00012 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00006 -0.00004 0.00009 -0.00014 0.00010 -0.00004 0.00009 0.00009 -0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00010 -0.00007 -0.00006 0.00002 0.00004 0.00009 -0.00016 0.00007 0.00002 -0.00003 0.00011 -0.00010 0.00005 -0.00007 0.00048 0.00047 0.00035 0.00034 0.00042 0.00040 0.00050 0.00053 0.00063 0.00065 0.00065 0.00067 0.00030 0.00021 0.00030 0.00009 0.00000 0.00009 0.00025 -0.00024 0.00047 -0.00002 0.00206 0.00216 0.00214 0.00206 0.00215 0.00213 -0.00009 0.00008 -0.00008 0.00009 -0.00007 -0.00014 -0.00007 -0.00015 0.00011 0.00007 0.00009 0.00004 -0.00026 0.00000 -0.00024 0.00002 0.00008 0.00012 -0.00010 -0.00006 0.00023 -0.00004 0.00030 0.00003 -0.00105 -0.00117 -0.00120 -0.00056 -0.00068 -0.00071 0.00006 0.00014 0.00013 0.00027 -0.00007 0.00003 0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00006 0.00005 -0.00007 0.00001 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00006 0.00002 0.00014 -0.00013 -0.00001 0.00005 -0.00008 0.00001 -0.00004 -0.00004 0.00008 -0.00011 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00005 -0.00003 0.00008 -0.00015 0.00017 -0.00009 0.00007 0.00011 -0.00013 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00010 -0.00006 -0.00005 0.00001 0.00004 0.00010 -0.00021 0.00010 0.00003 -0.00010 0.00020 -0.00017 0.00002 -0.00001 0.00052 0.00049 0.00040 0.00037 0.00047 0.00044 0.00053 0.00054 0.00065 0.00065 0.00067 0.00068 -0.00077 -0.00089 -0.00077 -0.00078 -0.00090 -0.00078 0.00034 -0.00004 0.00035 -0.00003 0.00113 0.00130 0.00126 0.00108 0.00125 0.00120 -0.00015 0.00001 -0.00010 0.00006 0.00001 -0.00006 -0.00005 -0.00011 0.00009 0.00005 0.00008 0.00005 -0.00022 0.00000 -0.00022 0.00001 0.00008 0.00011 -0.00008 -0.00005 0.00020 -0.00003 0.00026 0.00003 -0.00413 -0.00438 -0.00432 -0.00376 -0.00400 -0.00394 3.07825 3.07898 3.48647 3.55599 2.39736 2.78105 2.62869 1.92941 1.95408 1.95408 2.88176 2.68364 2.67706 2.65475 2.64910 2.09084 2.09221 2.66440 2.06992 2.67067 2.07166 2.06841 2.06841 2.88133 2.08563 2.08516 2.08570 2.15758 1.85466 1.88374 1.85420 1.87967 1.80312 2.12715 2.07032 2.08558 1.87928 1.87959 1.97213 2.09425 2.10462 2.08400 2.06409 2.05885 2.16001 1.97683 1.91807 1.83519 1.92175 1.92566 1.88249 2.10747 2.08410 2.09155 2.11014 2.09060 2.08245 2.05370 2.10306 2.12603 2.05093 2.10314 2.12888 2.12792 2.13798 2.01728 1.90136 1.90442 1.98403 1.86924 1.89965 1.90174 0.08887 2.22064 -2.23749 -0.10572 2.06963 -2.08178 0.40168 -2.71722 2.76783 -0.35107 -1.55788 1.60640 -1.99383 2.13189 0.11008 1.12990 -1.02756 -3.04937 0.01983 -3.11974 -3.10376 0.03986 0.93827 3.09371 -1.11352 -2.23069 -0.07525 2.00071 3.12513 -0.00352 0.01058 -3.11807 -3.12672 0.01254 -0.01233 3.12692 -3.13231 -0.02048 -0.01482 3.09701 3.13070 0.01153 0.01314 -3.10603 0.00250 -3.10892 3.13109 0.01968 0.00087 3.11969 -3.13839 -0.01957 -1.03745 0.99781 3.12424 2.10211 -2.14582 -0.01940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.006970 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.982372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 2 3 6 8 14 9 14 22 23 24 9 10 11 12 13 16 17 12 18 13 19 20 21 15 25 26 27 1.6289 1.6293 1.8449 1.8816 1.2687 1.4716 1.391 1.021 1.0341 1.0341 1.525 1.4201 1.4166 1.4049 1.4018 1.1064 1.1072 1.4099 1.0954 1.4133 1.0963 1.0946 1.0946 1.5247 1.1037 1.1034 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 9 9 14 1 1 23 9 9 10 1 1 12 5 5 5 7 7 16 7 7 12 7 7 13 8 8 10 8 8 11 4 4 5 14 14 14 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 6 8 6 8 8 14 22 22 23 24 24 10 11 11 12 13 13 7 16 17 16 17 17 12 18 18 13 19 19 10 20 20 11 21 21 5 15 15 25 26 27 26 27 27 123.612 106.2714 107.9312 106.235 107.7019 103.3108 121.8791 118.623 119.4901 107.6815 107.6941 112.9923 119.9913 120.5874 119.403 118.2662 117.9652 123.7548 113.2722 109.8876 105.1539 110.1041 110.3256 107.8665 120.749 119.4094 119.8376 120.9025 119.784 119.3134 117.6701 120.4911 121.8161 117.5125 120.5008 121.974 121.9148 122.5092 115.5758 108.9384 109.1211 113.6648 107.1095 108.8405 108.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 14 14 14 22 22 22 9 9 22 22 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 7 7 18 18 7 7 19 19 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 23 24 23 24 23 24 12 13 12 13 12 13 7 16 17 7 16 17 4 15 4 15 5 16 17 5 16 17 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 8 20 8 20 8 21 8 21 25 26 27 25 26 5.0618 127.2048 -128.2215 -6.0785 118.5544 -119.3026 22.9842 -155.7159 158.5479 -20.1522 -89.2987 92.0012 -114.194 122.1994 6.3515 64.7831 -58.8235 -174.6713 1.1165 -178.746 -177.852 2.2855 53.6943 177.182 -63.872 -127.8707 -4.3829 114.563 179.0654 -0.2023 0.6118 -178.656 -179.148 0.7215 -0.7038 179.1658 -179.473 -1.1762 -0.8539 177.4428 179.3885 0.6602 0.7655 -177.9627 0.1384 -178.1344 179.4031 1.1303 0.0388 178.747 -179.8314 -1.1232 -59.2043 57.4211 179.2531 120.6572 -122.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456247 0.000000 1.456425 2.519441 0.000000 7.270789 7.561922 8.296737 0.000000 6.723210 7.410127 7.412426 2.325344 0.000000 1.708661 2.577815 2.576205 7.396183 6.920546 0.000000 4.535440 5.182639 5.185190 3.557441 2.455637 5.143325 0.000000 1.745692 2.602633 2.604649 5.702193 5.025142 2.665496 2.789748 0.000000 6.026973 6.631951 6.634589 2.903059 1.463801 6.571839 1.491534 4.281282 0.000000 4.023594 4.335347 4.990460 3.470834 3.291449 4.649139 1.394899 2.415971 2.500202 0.000000 4.023565 4.988025 4.337733 4.816075 3.292160 4.649531 1.394901 2.415943 2.500220 2.416002 0.000000 2.725364 2.958327 3.853992 4.688021 4.521683 3.455414 2.416109 1.394834 3.782078 1.394963 2.789799 0.000000 2.725401 3.851933 2.960588 5.755383 4.522102 3.456001 2.416021 1.394824 3.781995 2.789741 1.394867 2.415987 0.000000 7.255991 7.776414 8.145245 1.228214 1.374118 7.296395 3.304459 5.631510 2.488608 3.649030 4.349886 4.869681 5.414690 0.000000 8.202117 8.824683 9.072490 2.392711 2.382531 7.975054 4.543288 6.667047 3.782576 4.947453 5.358242 6.031811 6.372993 1.505276 0.000000 6.496973 7.203531 6.888102 3.855716 2.069994 7.143794 2.141664 4.781220 1.095973 3.362420 2.646635 4.521428 4.017635 3.297322 4.411172 0.000000 6.493843 6.882659 7.196747 2.622658 2.095427 7.149603 2.139591 4.778252 1.096624 2.653429 3.352956 4.020987 4.513223 2.636828 4.080221 1.760111 0.000000 4.871155 4.942582 5.943223 2.848849 3.376165 5.431839 2.163201 3.395033 2.721115 1.086561 3.406131 2.145792 3.876220 3.374132 4.745374 3.706021 2.476733 0.000000 4.872588 5.942445 4.947282 5.290054 3.373477 5.432392 2.162106 3.396031 2.719119 3.405534 1.086774 3.876511 2.147189 4.621367 5.479523 2.459565 3.691414 4.312438 0.000000 2.890676 2.609109 4.207761 5.049182 5.314034 3.536326 3.391990 2.167539 4.640132 2.141011 3.875978 1.086377 3.408739 5.439273 6.583656 5.456893 4.706108 2.447221 4.962728 0.000000 2.890510 4.206063 2.610902 6.739986 5.314524 3.536615 3.391965 2.167392 4.640144 3.875920 2.141009 3.408653 1.086378 6.293403 7.134970 4.699633 5.446369 4.962451 2.449362 4.320799 0.000000 7.036118 7.882387 7.591772 3.209813 1.016067 7.127669 2.985353 5.385988 2.135074 4.013237 3.430402 5.114244 4.670777 2.075163 2.486763 2.330796 2.955889 4.267542 3.230571 5.984957 5.296853 0.000000 2.367361 2.697901 3.406596 7.561562 7.381003 1.027399 5.708834 3.334327 7.103724 5.013963 5.413381 3.795145 4.309111 7.581558 8.222735 7.781651 7.591786 5.639248 6.263570 3.595252 4.513188 7.660858 0.000000 2.367383 3.408338 2.695697 8.069679 7.381095 1.027337 5.708868 3.334361 7.103759 5.412966 5.014486 4.308533 3.795894 7.840423 8.403862 7.582218 7.786596 6.263267 5.639941 4.512881 3.595769 7.456142 1.721854 0.000000 8.858882 9.358721 9.833561 2.527447 3.309738 8.574036 5.348969 7.376219 4.606050 5.540854 6.278664 6.603118 7.233286 2.137773 1.093601 5.310723 4.707739 5.157950 6.489556 7.011519 8.046638 3.551480 8.707719 9.057206 0.000000 7.762656 8.479897 8.614011 3.039453 2.720224 7.346684 4.561283 6.340032 4.103074 4.955797 5.171757 5.852919 6.036784 2.136729 1.093627 4.741434 4.604757 4.924008 5.300676 6.417996 6.715114 2.614517 7.589395 7.690963 1.781975 0.000000 8.900075 9.606527 9.652911 3.147895 2.602439 8.733979 5.000258 7.312347 4.022124 5.630634 5.704060 6.777872 6.838896 2.145497 1.093804 4.400701 4.362862 5.495073 5.623922 7.423990 7.523054 2.409442 9.065909 9.098261 1.776919 1.786562 0.000000 1.3414663 0.2243515 0.2171080 -14.01898 -10.00470 -9.94870 -9.94505 -9.93260 -9.93254 -9.92996 -9.92673 -9.92025 -9.89960 -7.93832 -5.95809 -5.95592 -5.95349 -1.09228 -0.97179 -0.96787 -0.86598 -0.84322 -0.81701 -0.74904 -0.70699 -0.69925 -0.65963 -0.61319 -0.58234 -0.56067 -0.54589 -0.52460 -0.48801 -0.47893 -0.46396 -0.44826 -0.44524 -0.42606 -0.41876 -0.40956 -0.40025 -0.39415 -0.36926 -0.36284 -0.35655 -0.35188 -0.34931 -0.32416 -0.32329 -0.29747 -0.27169 -0.26812 -0.26758 -0.25853 -0.25221 -0.23648 -0.22772 -0.20989 -0.07445 -0.05938 -0.01793 -0.00681 0.03279 0.04559 0.04981 0.06047 0.06730 0.08729 0.09781 0.10168 0.10777 0.12565 0.13106 0.13633 0.14126 0.14860 0.15682 0.16242 0.17474 0.17960 0.18428 0.20145 0.21328 0.23540 0.24433 0.25375 0.26328 0.26836 0.28221 0.29909 0.30910 0.31467 0.32079 0.32257 0.33347 0.33795 0.35569 0.36334 0.37772 0.38192 0.39583 0.39889 0.40434 0.41020 0.41761 0.42991 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33807 -18.75412 -18.75391 -18.73958 -14.03453 -14.01898 -10.00470 -9.94870 -9.94505 -9.93260 -9.93254 -9.92996 -9.92673 -9.92025 -9.89960 -7.93832 -5.95809 -5.95592 -5.95349 -1.09228 -0.97179 -0.96787 -0.86598 -0.84322 -0.81701 -0.74904 -0.70699 -0.69925 -0.65963 -0.61319 -0.58234 -0.56067 -0.54589 -0.52460 -0.48801 -0.47893 -0.46396 -0.44826 -0.44524 -0.42606 -0.41876 -0.40956 -0.40025 -0.39415 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2.744905 1.095351 3.439365 2.173575 3.935030 3.116373 4.141853 3.813620 2.840746 0.000000 4.996407 6.185594 5.070189 5.585003 3.917948 5.702632 2.179787 3.403491 2.760948 3.443416 1.096278 3.932864 2.171671 5.190767 6.374362 2.374884 3.472316 4.345102 0.000000 2.939485 2.656107 4.417308 5.725560 5.115256 3.701312 3.461867 2.175363 4.742964 2.193880 3.930479 1.094562 3.456523 5.601455 6.463221 5.609232 4.986560 2.532096 5.026616 0.000000 2.929335 4.396234 2.616391 7.325677 5.773811 3.737176 3.463649 2.172738 4.752096 3.933836 2.198547 3.457178 1.094561 6.970598 8.075775 4.749666 5.371661 5.028984 2.529798 4.343533 0.000000 6.969779 7.672744 7.845127 3.230797 1.021015 7.106228 2.875134 5.200561 2.155882 3.437199 3.800605 4.626727 4.908019 2.091815 2.598202 2.526360 2.985947 3.377479 4.011500 5.359312 5.778195 0.000000 2.373135 2.680809 3.487131 9.096852 7.813506 1.034063 6.039432 3.573146 7.488735 5.311522 5.714339 4.039077 4.558105 8.634520 9.236980 8.029197 8.094327 5.960874 6.582059 3.776805 4.697902 7.627508 0.000000 2.373306 3.481338 2.681286 9.549294 7.995722 1.034066 6.046565 3.579034 7.497815 5.702381 5.339780 4.542923 4.070007 9.024941 9.726891 7.812555 8.202039 6.565556 5.992919 4.669435 3.825167 7.745683 1.724507 0.000000 9.777014 10.098848 10.831333 2.769221 3.188601 10.000855 5.615197 8.030115 4.486159 5.769740 6.837374 7.070687 7.977391 2.152927 1.103671 4.948934 4.505514 5.087965 7.058470 7.487459 8.942010 3.370913 10.325321 10.775113 0.000000 8.808679 8.936601 10.043936 2.761316 3.202939 8.957229 5.221286 7.211795 4.509321 4.949183 6.541643 6.085048 7.453333 2.155116 1.103448 5.278902 4.574836 4.105549 7.025083 6.291544 8.487960 3.373022 9.137905 9.816586 1.775461 0.000000 8.669796 9.113878 9.757116 3.368883 2.579824 8.640376 4.864021 7.006870 4.051289 4.981611 5.971468 6.143114 6.980210 2.212185 1.103694 4.537075 4.478790 4.466585 6.261312 6.583812 7.909716 2.259485 8.965421 9.376631 1.795265 1.796447 0.000000 1.3771590 0.1975986 0.1885922 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6084 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.63408017000 -1081.43551211935 0.198568050654 -1081.98080734388 -0.545295224529 -1081.93080541017 0.050001933703 -1082.16592792506 -0.235122514888 -1082.23249557827 -0.066567653213 -1082.23609301031 -0.003597432031 -1082.23713781156 -0.001044801256 -1082.23716726135 -0.000029449787 -1082.23717724037 -0.000009979021 -1082.23717866869 -0.000001428325 -1082.23716200724 0.000016661457 -1082.23716214793 -0.000000140692 -1082.23716217809 -0.000000030157 -1082.23716233197 -0.000000153886 -1082.23716233698 -0.000000005010 -1082.23716233749 -0.000000000510 -1082.23716233753 -0.000000000035 -1082.23716233752 0.000000000009 -1082.23716233752 -0.000000000003 -1082.23716234 20 1.079899432048e+03 -4.761609720446e+03 1.490674889776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61587329e+00 -7.62499843e-01 -1.94194294e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.084447243 0.025235616 -0.060240003 0.046664352 0.107632107 0.123779161 0.089572638 -0.140022518 -0.039204296 0.012247135 0.025661126 0.047740373 0.003833301 -0.007320893 0.009406178 0.007347811 0.029317955 -0.042658776 -0.006053719 -0.003510411 0.003611538 -0.046036447 -0.013482201 0.007725365 -0.011192443 -0.007281978 0.003338882 0.002720313 0.007341010 0.005078975 0.004541270 -0.003011076 -0.003445360 0.002369412 0.012180097 0.004262523 0.006254762 -0.008837931 -0.010027124 -0.011980632 -0.017309444 -0.041467697 -0.008191093 0.003966275 -0.005168914 0.000677052 -0.006770716 0.000733394 -0.003248410 0.004326310 0.002664181 -0.005419082 0.002062058 0.002031552 -0.002531281 -0.005743334 -0.001532231 0.005604259 0.003810416 0.002657821 0.007098931 -0.002403044 -0.001426084 -0.001192079 -0.000030734 -0.003542651 -0.002269816 -0.003161079 0.003996389 -0.002098018 -0.002886617 0.004188379 -0.001373340 0.003450982 0.000203357 0.002088865 0.001306486 -0.007706412 -0.004986496 -0.004518463 -0.004998522 0.140022518 0.031725420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.30546196752 -1082.30622824119 -0.000766273664 -1082.30621964872 0.000008592463 -1082.30623058396 -0.000010935238 -1082.30623067245 -0.000000088494 -1082.30628222402 -0.000051551568 -1082.30628195738 0.000000266644 -1082.30628231408 -0.000000356706 -1082.30628241958 -0.000000105492 -1082.30628248593 -0.000000066354 -1082.30628248955 -0.000000003616 -1082.30628248965 -0.000000000107 -1082.30628248965 -0.000000000001 -1082.30628248966 -0.000000000007 -1082.30628249 14 1.078064598718e+03 -4.665788920561e+03 1.444112937350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.314086 -18.772465 -18.772447 -18.741086 -14.042893 -14.036331 -10.013797 -9.968334 -9.955279 -9.946694 -9.943748 -9.942832 -9.937983 -9.934774 -9.913641 -7.904894 -5.924545 -5.923495 -5.921893 -0.985870 -0.955726 -0.890032 -0.859020 -0.824018 -0.815024 -0.739514 -0.710534 -0.694048 -0.658249 -0.618109 -0.584716 -0.552939 -0.548405 -0.502655 -0.483039 -0.475362 -0.460705 -0.446782 -0.433707 -0.429774 -0.421636 -0.408591 -0.403361 -0.397283 -0.379864 -0.369377 -0.357352 -0.353502 -0.344856 -0.333149 -0.320093 -0.279021 -0.265028 -0.260010 -0.257860 -0.248972 -0.247136 -0.237025 -0.229021 -0.213151 -0.091526 -0.084710 -0.069502 -0.032724 -0.025101 -0.008302 0.004607 0.041098 0.050731 0.067711 0.083616 0.090317 0.103140 0.117554 0.122177 0.125772 0.128255 0.131852 0.143979 0.150026 0.154089 0.162323 0.171042 0.191633 0.200512 0.237041 0.239296 0.245071 0.258070 0.261349 0.273087 0.282130 0.290695 0.304003 0.310802 0.319023 0.331084 0.335089 0.350270 0.356518 0.370024 0.375847 0.383714 0.390194 0.393162 0.398312 0.409437 0.419845 0.425568 0.438508 0.454236 0.463569 0.473922 0.498426 0.507405 0.528242 0.548765 0.560465 0.567200 0.592811 0.594657 0.602455 0.611618 0.624096 0.633051 0.671302 0.689121 0.704295 0.728467 0.755168 0.771489 0.778348 0.784981 0.796966 0.807342 0.813590 0.829575 0.876035 0.879610 0.904282 0.924909 0.931579 0.950465 0.958608 0.967548 0.982318 1.016259 1.023317 1.049789 1.059140 1.097061 1.106331 1.116405 1.170971 1.174205 1.214578 1.262377 1.359499 1.391397 1.410447 1.434163 1.522855 1.678161 5.031388 5.049899 5.091638 7.346347 22.270721 22.384156 22.502894 22.546694 22.587600 22.595700 22.631819 22.691760 22.753846 31.375041 31.453113 41.423584 41.434298 41.541914 191.585462 121.098341 29.118933 29.118947 29.117762 22.046072 22.047662 15.959157 15.953281 15.957312 15.955558 15.954456 15.954439 15.954730 15.954455 15.955308 18.407651 17.469899 17.476156 17.477297 2.555529 2.441961 2.840050 2.079614 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10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74105 1.22736 0.97787 1.00505 1.14767 0.58265 1.79831 1.79705 1.79522 0.20898 0.20774 0.21008 0.71622 0.71419 0.66997 0.50597 0.28232 0.46338 1.13287 0.85889 0.98009 1.01468 1.23910 0.90880 1.11232 0.50755 0.34603 0.43807 1.13287 0.85890 0.97988 1.01436 1.11894 0.93338 1.20863 0.44448 0.35031 0.49933 1.13252 0.85920 0.97270 0.86078 1.19314 1.14500 1.03950 0.42584 0.41541 0.22437 1.15920 0.83116 0.82847 0.69306 1.04844 1.08121 0.97220 0.28041 0.31557 0.15812 1.15966 0.83075 0.85784 0.86659 1.14442 0.96653 0.86341 0.52508 0.22203 0.28275 1.17444 0.81400 0.76123 0.38858 0.90402 0.91409 0.75302 -0.14792 -0.27952 0.19365 1.17446 0.81390 0.75243 0.58106 0.78421 0.93570 0.85030 -0.06164 -0.02092 0.23046 1.17425 0.81421 0.72587 0.71107 0.84443 0.90010 0.91797 0.06094 0.20231 0.18368 1.17439 0.81401 0.75305 0.56797 0.92504 0.92543 0.76135 0.09997 0.09724 0.22767 1.17439 0.81404 0.75203 0.56442 0.90788 0.93568 0.76814 0.07338 0.19576 0.24404 1.17438 0.81403 0.75475 0.54734 0.90813 0.95051 0.75629 -0.04919 0.17608 0.20781 1.17438 0.81404 0.75495 0.54555 0.94120 0.91780 0.75545 0.07596 0.03833 0.21304 1.17460 0.81423 0.79749 0.22217 0.80755 0.78215 0.87584 0.11092 0.11669 0.03224 1.17419 0.81434 0.72663 0.71152 0.91805 0.92588 0.89411 0.21258 0.22214 0.16995 0.51359 0.25403 0.49962 0.22546 0.51210 0.22169 0.51413 0.24007 0.50710 0.20934 0.50686 0.20745 0.49541 0.20245 0.48602 0.17922 0.48596 0.17905 0.50329 0.23848 0.50371 0.24011 0.51052 0.27805 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.948921 -0.538414 -0.541072 -0.268462 -0.367841 -0.719062 0.524412 -0.039953 -0.534817 -0.346105 -0.429765 -0.240141 -0.230714 0.266126 -0.769392 0.232381 0.274916 0.266210 0.245801 0.283561 0.285689 0.302135 0.334757 0.334995 0.258234 0.256179 0.211422 0.00000 -1.18384862e+00 -5.02310891e-01 -2.40632288e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0090 -1.2767 -6.1163 6.9349 -110.9199 -90.7329 -98.8797 4.2259 0.0182 -4.3243 -10.7424 9.4446 1.2978 4.2259 0.0182 -4.3243 -115.4665 -18.8741 -3.4310 -38.4481 12.9002 -144.4918 -3.5366 -5.5516 -9.8297 -7.5521 -6354.4478 -680.8524 -416.2001 35.2100 1.9664 -85.2224 2.3775 69.6011 13.5862 -1166.5905 -1061.4425 -194.2868 -112.4373 -25.9717 0.1020 0 -1082.3062825 7.995E-9 3.362E-5 -7.9867061,7.0218224,0.9648836,3.141843,0.0135588,-3.2150131 C01 [X(C9H12N2O3S1)] -1.1838486 -0.5023109 -2.4063229 @ 0.000074430 0.000044478 0.000112079 -0.000008399 -0.000022802 -0.000029833 0.000012341 -0.000036506 -0.000002672 0.000009721 0.000043978 -0.000070746 0.000010716 0.000014884 -0.000043224 -0.000022071 0.000029446 -0.000106407 -0.000026622 0.000044043 -0.000000126 -0.000115599 -0.000015515 0.000012847 0.000036933 -0.000007549 0.000007174 -0.000026943 -0.000031410 0.000005986 0.000009035 -0.000018643 -0.000020442 0.000067827 -0.000004403 -0.000016536 0.000018257 -0.000010130 -0.000011138 -0.000017264 -0.000069869 0.000103895 -0.000015492 0.000010581 -0.000001717 -0.000006092 -0.000015787 0.000032131 -0.000014150 0.000010535 -0.000010454 0.000000788 0.000004704 0.000006521 -0.000005464 0.000001442 0.000008606 -0.000011286 0.000000965 -0.000001774 -0.000004697 -0.000001270 0.000000100 0.000010524 0.000002365 0.000016903 0.000017521 -0.000005469 0.000006433 0.000001817 -0.000008235 -0.000001772 0.000013870 0.000019492 0.000010217 -0.000013449 -0.000000198 0.000002635 0.000003747 0.000020874 -0.000008684 216.1728999999999 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000074833 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6339.inp" -scrdir="/scratch/" chk=000074833-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 000074833 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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| 0.000117 0.000040 0.095234 0.026693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.584824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.3051598174 182 420 182 60 60 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 27 27 27 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 0 216.1728999999999 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628907 0.000000 1.629252 2.871589 0.000000 8.061152 8.245939 9.037353 0.000000 6.919948 7.503050 7.794105 2.326005 0.000000 1.844893 2.782262 2.781868 8.738383 7.306269 0.000000 4.670063 5.397300 5.389509 3.874122 2.502951 5.410390 0.000000 1.881609 2.842718 2.838875 6.292776 5.083774 2.922760 2.788503 0.000000 6.194885 6.868310 6.862855 2.844265 1.471649 6.874290 1.524991 4.313400 0.000000 4.141336 4.502187 5.219672 3.930800 3.050104 4.889074 1.420148 2.408561 2.550992 0.000000 4.138244 5.214599 4.483886 5.214265 3.651378 4.907945 1.416614 2.406823 2.555576 2.449286 0.000000 2.831569 3.113663 4.095195 5.284805 4.392066 3.678404 2.460110 1.404868 3.852571 1.409918 2.836612 0.000000 2.824792 4.083816 3.088906 6.311218 4.836427 3.700705 2.461804 1.401840 3.859357 2.839798 1.413252 2.475351 0.000000 7.810629 8.156125 8.810588 1.268663 1.391015 8.247597 3.550146 6.019405 2.502583 3.720891 4.850715 5.084404 5.972685 0.000000 8.759943 9.072282 9.866920 2.452218 2.467960 8.935592 4.788522 7.053962 3.857269 4.821165 6.037835 6.070720 7.087985 1.524701 0.000000 6.660267 7.520167 7.107555 3.627928 2.120772 7.311113 2.170174 4.810567 1.106410 3.461847 2.633745 4.629493 4.044963 3.233818 4.469376 0.000000 6.648624 7.135957 7.316931 2.312304 2.059955 7.533263 2.173556 4.803014 1.107158 2.885757 3.246042 4.206258 4.467669 2.501343 4.012168 1.789297 0.000000 5.005019 5.100814 6.197670 3.208660 2.857440 5.680605 2.178146 3.407791 2.744904 1.095351 3.439365 2.173575 3.935029 3.116373 4.141853 3.813619 2.840745 0.000000 4.996407 6.185594 5.070189 5.585003 3.917948 5.702632 2.179787 3.403492 2.760948 3.443416 1.096278 3.932864 2.171672 5.190767 6.374362 2.374883 3.472316 4.345102 0.000000 2.939486 2.656107 4.417308 5.725560 5.115255 3.701313 3.461867 2.175363 4.742964 2.193880 3.930479 1.094562 3.456523 5.601455 6.463220 5.609232 4.986559 2.532096 5.026617 0.000000 2.929335 4.396233 2.616390 7.325678 5.773810 3.737176 3.463649 2.172738 4.752097 3.933836 2.198547 3.457177 1.094561 6.970599 8.075774 4.749666 5.371661 5.028984 2.529798 4.343533 0.000000 6.969779 7.672744 7.845127 3.230798 1.021015 7.106228 2.875135 5.200561 2.155882 3.437199 3.800606 4.626727 4.908019 2.091815 2.598202 2.526360 2.985947 3.377478 4.011500 5.359312 5.778196 0.000000 2.373135 2.680809 3.487131 9.096852 7.813506 1.034064 6.039432 3.573145 7.488736 5.311521 5.714338 4.039077 4.558105 8.634520 9.236979 8.029197 8.094326 5.960874 6.582059 3.776805 4.697902 7.627508 0.000000 2.373306 3.481338 2.681285 9.549294 7.995722 1.034065 6.046565 3.579033 7.497815 5.702380 5.339779 4.542923 4.070007 9.024941 9.726891 7.812554 8.202038 6.565556 5.992919 4.669435 3.825167 7.745683 1.724507 0.000000 9.777014 10.098847 10.831333 2.769222 3.188601 10.000855 5.615197 8.030115 4.486158 5.769740 6.837374 7.070686 7.977391 2.152927 1.103672 4.948934 4.505514 5.087964 7.058470 7.487459 8.942010 3.370912 10.325321 10.775113 0.000000 8.808679 8.936601 10.043936 2.761316 3.202939 8.957229 5.221286 7.211795 4.509320 4.949183 6.541644 6.085048 7.453333 2.155116 1.103448 5.278902 4.574836 4.105549 7.025083 6.291544 8.487961 3.373021 9.137906 9.816587 1.775461 0.000000 8.669796 9.113878 9.757115 3.368883 2.579824 8.640376 4.864021 7.006870 4.051289 4.981611 5.971468 6.143113 6.980210 2.212185 1.103694 4.537075 4.478789 4.466585 6.261312 6.583812 7.909716 2.259485 8.965421 9.376631 1.795264 1.796446 0.000000 C9H12N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:15,10,11,12,13,9,14,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s5s7;s7;s7;s8s10;s8s11;s4s5;s14;s9;s9;s10;s11;s12;s13;s5;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3771593 0.1975986 0.1885923 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= 7021 NPrTT= 35330 LenC2= 6084 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.65981143427 -1080.74770944776 0.912101986514 -1081.76394383715 -1.016234389392 -1081.94875192815 -0.184808090999 -1082.22902663547 -0.280274707318 -1082.27746868859 -0.048442053119 -1082.29383777960 -0.016369091009 -1082.30439819406 -0.010560414466 -1082.30606281978 -0.001664625719 -1082.30618253780 -0.000119718016 -1082.30620242337 -0.000019885576 -1082.30620394095 -0.000001517581 -1082.30625378378 -0.000049842822 -1082.30625307826 0.000000705516 -1082.30625404427 -0.000000966005 -1082.30625405130 -0.000000007038 -1082.30625409023 -0.000000038926 -1082.30625409515 -0.000000004919 -1082.30625409585 -0.000000000706 -1082.30625409593 -0.000000000072 -1082.30625409591 0.000000000014 -1082.30625410 21 1.078064751784e+03 -4.665789293120e+03 1.444113127423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 3.34D+02 6.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.62D+02 3.36D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 4.88D-01 1.30D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 4.01D-04 2.01D-03. 64 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 5.43D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 4.48D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.20D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.374 4.915 137.568 8.549 7.518 104.171 317.672 27.805 321.205 21.359 45.560 220.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S Tue Jun 6 12:41:01 2017 -88.31408 -18.77246 -18.77244 -18.74108 -14.04289 -14.03633 -10.01379 -9.96833 -9.95528 -9.94669 -9.94375 -9.94283 -9.93798 -9.93477 -9.91364 -7.90489 -5.92454 -5.92349 -5.92189 -0.98587 -0.95572 -0.89003 -0.85902 -0.82402 -0.81502 -0.73951 -0.71053 -0.69405 -0.65825 -0.61811 -0.58472 -0.55294 -0.54840 -0.50265 -0.48304 -0.47536 -0.46070 -0.44678 -0.43371 -0.42977 -0.42164 -0.40859 -0.40336 -0.39728 -0.37986 -0.36938 -0.35735 -0.35350 -0.34485 -0.33315 -0.32009 -0.27902 -0.26503 -0.26001 -0.25786 -0.24897 -0.24713 -0.23702 -0.22902 -0.21315 -0.09152 -0.08471 -0.06950 -0.03272 -0.02510 -0.00830 0.00462 0.04110 0.05073 0.06771 0.08362 0.09032 0.10314 0.11755 0.12217 0.12577 0.12826 0.13186 0.14398 0.15003 0.15409 0.16232 0.17103 0.19164 0.20052 0.23704 0.23930 0.24508 0.25808 0.26134 0.27309 0.28212 0.29071 0.30401 0.31079 0.31901 0.33107 0.33511 0.35026 0.35659 0.37005 0.37583 0.38372 0.39021 0.39320 0.39832 0.40946 0.41985 0.42558 0.43853 0.45424 0.46357 0.47393 0.49843 0.50741 0.52824 0.54876 0.56045 0.56722 0.59281 0.59464 0.60245 0.61160 0.62411 0.63308 0.67128 0.68912 0.70429 0.72847 0.75514 0.77149 0.77835 0.78497 0.79696 0.80734 0.81359 0.82959 0.87604 0.87960 0.90427 0.92491 0.93158 0.95046 0.95862 0.96757 0.98231 1.01624 1.02331 1.04979 1.05914 1.09706 1.10633 1.11640 1.17097 1.17421 1.21459 1.26238 1.35950 1.39140 1.41045 1.43416 1.52287 1.67817 5.03139 5.04989 5.09164 7.34635 22.27072 22.38416 22.50290 22.54670 22.58760 22.59570 22.63182 22.69176 22.75385 31.37504 31.45311 41.42359 41.43430 41.54192 191.58546 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.949030 -0.538433 -0.541095 -0.268517 -0.367891 -0.719088 0.524492 -0.039958 -0.534803 -0.346153 -0.429816 -0.240134 -0.230746 0.266218 -0.769404 0.232395 0.274886 0.266232 0.245811 0.283552 0.285698 0.302135 0.334748 0.334997 0.258239 0.256186 0.211421 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 S O O O N N C C C C C C C C C 0.949030 -0.538433 -0.541095 -0.268517 -0.065756 -0.049343 0.524492 -0.039958 -0.027522 -0.079921 -0.184005 0.043418 0.054952 0.266218 -0.043559 0.00000 -1.13643812e+00 2.70208197e-01 2.46575286e+00 2.02374111e+02 4.91455080e+00 1.37567666e+02 8.54934535e+00 7.51841026e+00 1.04171124e+02 -25.8562 -6.0643 -0.0021 0.0009 0.0019 2.2029 8.2025 23.2095 34.9547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6112 23.0632 34.8963 47.4483 50.6889 94.0198 108.6818 123.9319 170.4553 199.6121 219.0236 263.3034 270.1712 305.0323 313.9524 357.7898 372.6559 408.7478 424.9054 450.9344 486.5354 526.4478 557.5115 606.1007 607.9579 623.1863 636.0209 729.0628 792.3617 797.0658 815.7984 852.0694 853.1788 855.5332 908.5953 967.2088 978.5021 985.6415 995.2309 1020.0327 1041.5415 1054.6965 1071.0642 1087.9330 1118.6539 1183.7914 1210.6223 1233.8506 1255.7116 1298.5978 1349.1057 1388.3213 1390.4677 1407.4176 1449.1269 1459.5897 1466.4443 1474.2543 1485.4559 1533.9709 1596.3039 1598.4620 1619.0329 2989.8358 2997.4321 3046.1274 3099.0393 3100.6676 3133.7052 3145.6835 3162.8557 3166.4908 3362.3514 3529.3361 3557.6369 2.7283 5.2523 2.8683 1.6385 3.7821 4.3262 1.4696 7.5029 5.1132 7.2129 5.5544 2.4992 7.4890 4.5986 3.4602 5.0471 3.9185 2.8535 9.4612 3.0246 3.5768 3.4777 1.8952 4.0866 1.6462 5.3480 4.5750 3.6947 2.8200 3.8239 2.4950 1.2571 1.7708 2.7058 4.0258 1.3823 1.6391 1.3902 5.0706 2.3118 1.6480 2.5140 1.4906 3.6696 1.3553 1.1274 2.8696 1.2665 1.8834 1.2737 1.4777 1.4661 3.4207 2.4545 1.0452 1.2244 1.1683 1.8526 1.7614 1.0853 5.9480 7.4302 6.2278 1.0589 1.0361 1.1026 1.0987 1.1000 1.0895 1.0886 1.0954 1.0972 1.0415 1.0999 1.0782 0.0010 0.0016 0.0021 0.0022 0.0057 0.0225 0.0102 0.0679 0.0875 0.1693 0.1570 0.1021 0.3221 0.2521 0.2009 0.3807 0.3206 0.2809 1.0064 0.3624 0.4989 0.5679 0.3471 0.8845 0.3585 1.2237 1.0904 1.1571 1.0432 1.4313 0.9783 0.5377 0.7595 1.1669 1.9581 0.7619 0.9247 0.7958 2.9591 1.4172 1.0533 1.6477 1.0075 2.5590 0.9992 0.9308 2.4779 1.1360 1.7497 1.2655 1.5846 1.6649 3.8967 2.8646 1.2932 1.5368 1.4802 2.3724 2.2900 1.5047 8.9300 11.1855 9.6183 5.5770 5.4849 6.0279 6.2169 6.2310 6.3036 6.3469 6.4561 6.4816 6.9371 8.0720 8.0400 3.3234 0.7495 1.3576 7.1883 0.3574 10.6618 37.7303 2.9762 1.0432 3.5887 0.5773 6.4630 7.9840 17.0856 4.8909 6.5796 2.5102 0.2953 51.4027 34.6821 135.9046 79.9276 56.4090 3.4773 54.8862 1.9104 37.8469 1.4363 59.8773 20.6983 184.9754 2.0831 24.9615 19.5302 58.7278 0.3069 4.6346 0.2949 0.4818 14.2596 12.3178 31.8117 32.4348 4.5190 4.7343 3.3592 2.1818 0.2942 154.3704 4.6611 10.9709 51.4703 22.4389 23.2603 17.1444 70.7723 34.5753 1.6142 158.6244 22.6412 9.4578 0.2608 174.2433 36.4635 11.2180 21.1597 10.8547 16.3186 9.4747 2.2099 1.3435 6.3862 26.3624 24.1865 14.9973 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 0.00 0.04 -0.01 0.04 0.01 0.02 -0.04 -0.19 0.17 -0.01 0.03 -0.11 -0.01 0.05 0.06 0.02 0.02 -0.05 0.01 0.03 -0.01 0.00 0.01 -0.07 0.02 0.03 -0.05 0.05 0.01 -0.02 -0.03 0.04 -0.03 0.05 0.01 0.00 -0.04 -0.08 0.02 -0.02 -0.06 -0.01 -0.04 0.00 -0.07 0.05 0.01 -0.04 0.02 0.04 -0.07 0.09 -0.01 -0.02 -0.06 0.05 -0.04 0.08 0.00 0.02 -0.07 0.10 -0.21 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