Gaussian 09 GINC-KIMIK2152 CBGUSER 000005326 EM64L-G09RevD.01 14-Apr-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 268.2076999999998 0 1 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2586.inp" -scrdir="/scratch/" chk=000005326.chk nprocshared=12 mem=21GB #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 000005326 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 22 15 17 15 18 12 27 28 10 11 13 20 14 21 13 14 23 24 17 18 25 26 29 30 31 1.4581 1.4578 1.723 1.7459 1.3505 1.4317 1.4382 1.0283 1.3416 1.3493 1.3416 1.3492 1.4103 1.0113 1.0113 1.3949 1.3949 1.395 1.0862 1.3948 1.0863 1.3949 1.3949 1.087 1.0871 1.3798 1.38 1.0852 1.0838 1.0951 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 16 1 1 15 15 15 12 12 27 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 15 22 22 17 18 27 28 28 10 11 11 13 20 20 14 21 21 13 14 14 12 23 23 12 24 24 6 7 7 17 18 18 16 25 25 16 26 26 29 30 31 30 31 31 118.8027 108.0809 107.7452 109.546 108.6703 102.8091 117.4474 118.0739 114.9524 112.8592 114.5181 114.5121 120.0257 120.0428 119.9305 119.9971 120.0082 119.9947 119.9977 121.2904 118.7102 120.0083 121.2896 118.7021 120.0367 119.968 119.9952 120.002 119.3133 120.6846 120.0021 119.2999 120.698 116.0829 116.0902 127.8269 122.1788 122.183 115.6383 123.7513 115.0273 121.2214 123.7534 112.4569 123.7897 111.2441 107.3192 111.2343 107.4357 111.9177 107.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 9 9 2 2 3 3 5 5 19 19 16 16 16 1 1 22 22 17 17 15 15 18 18 15 15 27 27 28 28 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 22 15 22 15 22 10 11 10 11 10 11 17 18 29 30 31 6 7 6 7 5 7 16 25 5 6 16 26 13 14 13 14 13 20 13 20 14 21 14 21 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 6 25 6 25 7 26 7 26 165.8046 28.6013 -63.3725 159.4242 52.037 -85.1663 -24.0083 156.0594 -153.9565 26.1112 90.0043 -89.928 -179.9997 0.0001 -62.7451 179.9982 62.756 67.5037 -112.5333 -154.4464 25.5165 179.9925 0.0346 -0.011 179.9456 -179.9878 -0.0299 0.0011 -179.9458 -0.2067 179.8538 -179.8488 0.2118 -179.935 -0.4225 -0.0027 179.5099 179.9507 -0.0182 0.0184 -179.9505 -0.0186 179.8929 -179.5436 0.3678 -0.0127 -179.9778 179.957 -0.0081 -179.9153 0.1745 0.0242 -179.886 179.931 -0.1044 -0.0085 179.9561 179.9873 0.0332 -0.0126 -179.9666 -179.9819 -0.041 0.0179 179.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9008 LenP2D= 28934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00744 0.01047 0.01260 0.01450 0.01555 0.01555 0.01812 0.01974 0.02085 0.02155 0.02156 0.02157 0.02158 0.02170 0.02180 0.02266 0.02337 0.02359 0.02381 0.02389 0.02420 0.02524 0.04024 0.08893 0.10032 0.10067 0.10705 0.11121 0.13615 0.14258 0.15863 0.15969 0.15995 0.15998 0.16000 0.16000 0.16003 0.16012 0.16014 0.16066 0.16156 0.18490 0.21946 0.22029 0.23041 0.23181 0.23490 0.23858 0.24145 0.24741 0.24994 0.25022 0.25304 0.26469 0.27035 0.28562 0.34216 0.34227 0.34335 0.35140 0.35158 0.35221 0.35270 0.35404 0.35605 0.40673 0.41209 0.42336 0.42340 0.43391 0.44069 0.45748 0.45758 0.46421 0.46474 0.46507 0.46939 0.47010 0.47986 0.52224 0.54923 0.55249 0.56547 0.56716 0.66359 0.87382 RFO step: Lambda=-3.70713842D-07. 1 2 3 0.00253551 0.00000235 0.00000000 0.00000941 0.00000935 0.00000935 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.07637 3.06535 3.56873 3.50765 2.63652 2.77666 2.63487 1.94769 2.60185 2.55724 2.58736 2.57821 2.62526 1.91998 1.92002 2.65850 2.65750 2.65434 2.06841 2.65332 2.06599 2.70075 2.70172 2.07102 2.07109 2.68733 2.67844 2.06956 2.06852 2.09202 2.07706 2.09229 2.12144 1.74923 1.89865 1.92302 1.91538 1.82996 2.04407 2.12422 1.90024 2.02264 2.02871 2.03951 2.11106 2.11070 2.06141 2.05646 2.07693 2.14924 2.06483 2.09801 2.12013 2.06332 2.09512 2.12469 2.10107 2.10178 2.08032 2.10335 2.08864 2.09118 2.10529 2.08847 2.08941 2.05451 2.03265 2.19517 2.03759 2.20726 2.03831 2.13952 2.05389 2.08975 2.12409 2.02315 2.13575 1.93917 1.83270 1.94021 1.91701 1.91635 1.91688 -2.79891 -0.37454 -0.54303 1.88135 1.51682 -2.34199 -0.24647 2.86036 -2.60573 0.50110 1.61242 -1.56393 3.13273 -0.00101 -1.07326 3.13841 1.06653 -0.65602 2.52737 -3.03430 0.14910 -3.09005 0.00542 0.02725 -3.12137 3.05529 -0.04068 0.04388 -3.11866 -0.00002 -3.13722 3.13547 -0.00174 3.10470 -0.01485 -0.00058 -3.12013 -3.10316 0.04975 0.00172 -3.12856 0.00217 -3.13598 3.12143 -0.01671 -0.00445 3.14117 3.12562 -0.01194 3.14106 -0.00399 -0.00487 3.13327 -3.13988 -0.00232 0.00604 -3.13958 3.12578 -0.00865 -0.02289 3.12587 3.11906 -0.00023 -0.01467 -3.13396 0.00026 -0.00012 0.00016 0.00000 0.00000 0.00003 0.00015 0.00006 -0.00007 0.00004 -0.00008 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00005 0.00009 0.00002 -0.00008 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00034 -0.00015 0.00050 0.00016 0.00017 0.00011 0.00033 0.00013 -0.00006 0.00006 -0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00021 -0.00055 -0.00002 0.00047 0.00013 0.00021 -0.00024 0.00043 -0.00039 -0.00001 -0.00005 0.00011 0.00003 0.00008 -0.00011 -0.00015 0.00012 0.00002 -0.00002 -0.00015 0.00017 -0.00001 -0.00005 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00010 -0.00011 -0.00001 0.00006 -0.00006 0.00017 -0.00016 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00009 -0.00011 -0.00008 0.00009 -0.00001 -0.00003 -0.00010 0.00002 0.00003 0.00006 0.00001 -0.00187 -0.00158 -0.00221 -0.00192 -0.00172 -0.00143 0.00029 0.00006 0.00048 0.00025 -0.00025 -0.00047 -0.00079 -0.00060 0.00117 0.00120 0.00124 0.00284 0.00285 0.00269 0.00270 0.00009 0.00007 -0.00023 -0.00007 0.00002 0.00002 0.00003 -0.00028 0.00015 0.00013 0.00003 0.00002 -0.00013 -0.00039 0.00010 -0.00016 0.00003 0.00023 -0.00021 -0.00001 0.00001 -0.00008 0.00027 0.00018 0.00021 0.00019 0.00000 -0.00001 -0.00002 0.00007 0.00000 0.00009 -0.00009 -0.00008 -0.00011 -0.00009 0.00044 0.00029 0.00027 0.00012 -0.00035 -0.00002 -0.00016 0.00017 0.00022 -0.00011 0.00071 -0.00012 -0.00003 0.00004 0.00004 0.00007 -0.00007 0.00002 -0.00009 0.00003 0.00007 -0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00006 -0.00001 0.00000 -0.00008 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00032 -0.00003 0.00015 0.00032 0.00015 -0.00030 0.00012 -0.00041 -0.00030 0.00012 -0.00003 -0.00014 -0.00005 -0.00006 0.00011 -0.00013 0.00006 0.00007 -0.00002 0.00012 -0.00010 -0.00005 0.00015 -0.00010 -0.00001 -0.00006 0.00007 -0.00005 -0.00003 0.00008 -0.00001 -0.00005 0.00006 -0.00015 -0.00001 0.00016 0.00002 -0.00006 0.00004 -0.00006 -0.00008 0.00014 0.00004 -0.00015 0.00013 0.00002 0.00013 -0.00014 -0.00007 0.00010 -0.00004 -0.00065 -0.00135 -0.00088 -0.00158 -0.00072 -0.00141 -0.00023 -0.00039 -0.00005 -0.00021 -0.00033 -0.00049 -0.00074 -0.00108 0.00037 0.00037 0.00042 -0.00056 -0.00058 0.00036 0.00034 0.00036 0.00038 -0.00010 -0.00016 -0.00012 -0.00013 -0.00040 0.00065 -0.00009 -0.00008 -0.00006 -0.00005 -0.00015 -0.00006 0.00001 0.00011 0.00050 0.00013 0.00033 -0.00004 -0.00025 0.00004 -0.00034 -0.00006 -0.00043 -0.00029 -0.00005 0.00009 0.00016 -0.00013 0.00014 -0.00014 0.00019 0.00005 0.00021 0.00006 -0.00067 -0.00061 -0.00037 -0.00031 0.00096 -0.00016 0.00063 -0.00049 0.00056 -0.00027 0.00121 0.00004 0.00014 0.00015 0.00038 0.00020 -0.00012 0.00008 -0.00021 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00009 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00004 -0.00053 -0.00058 0.00014 0.00078 0.00027 -0.00009 -0.00012 0.00007 -0.00062 0.00018 -0.00008 -0.00003 -0.00002 0.00002 0.00000 -0.00028 0.00018 0.00009 -0.00004 -0.00003 0.00008 -0.00006 0.00010 -0.00004 -0.00004 -0.00004 0.00008 -0.00004 0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00017 0.00015 -0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00005 -0.00007 0.00012 0.00000 0.00003 -0.00013 -0.00004 0.00016 -0.00003 -0.00251 -0.00294 -0.00308 -0.00352 -0.00242 -0.00285 0.00005 -0.00033 0.00042 0.00004 -0.00058 -0.00096 -0.00153 -0.00168 0.00154 0.00158 0.00166 0.00228 0.00227 0.00305 0.00304 0.00045 0.00045 -0.00033 -0.00024 -0.00010 -0.00010 -0.00037 0.00037 0.00005 0.00005 -0.00003 -0.00003 -0.00028 -0.00045 0.00011 -0.00005 0.00053 0.00036 0.00012 -0.00005 -0.00024 -0.00005 -0.00007 0.00012 -0.00022 -0.00010 -0.00005 0.00008 0.00014 -0.00005 0.00014 -0.00005 0.00010 -0.00002 0.00010 -0.00003 -0.00022 -0.00032 -0.00010 -0.00019 0.00061 -0.00018 0.00047 -0.00032 3.07693 3.06508 3.56993 3.50770 2.63665 2.77681 2.63525 1.94790 2.60173 2.55732 2.58715 2.57822 2.62531 1.91999 1.92002 2.65850 2.65748 2.65434 2.06841 2.65334 2.06597 2.70073 2.70168 2.07102 2.07109 2.68724 2.67843 2.06956 2.06851 2.09198 2.07709 2.09225 2.12092 1.74865 1.89879 1.92381 1.91566 1.82988 2.04395 2.12428 1.89961 2.02282 2.02863 2.03948 2.11104 2.11072 2.06141 2.05618 2.07711 2.14933 2.06478 2.09798 2.12021 2.06325 2.09522 2.12465 2.10103 2.10174 2.08040 2.10331 2.08871 2.09116 2.10527 2.08849 2.08942 2.05453 2.03249 2.19532 2.03756 2.20724 2.03836 2.13949 2.05390 2.08978 2.12404 2.02308 2.13587 1.93916 1.83272 1.94008 1.91697 1.91651 1.91685 -2.80142 -0.37748 -0.54610 1.87783 1.51441 -2.34484 -0.24642 2.86003 -2.60531 0.50114 1.61184 -1.56490 3.13120 -0.00268 -1.07172 3.13999 1.06819 -0.65375 2.52964 -3.03125 0.15214 -3.08960 0.00587 0.02692 -3.12160 3.05519 -0.04079 0.04350 -3.11829 0.00004 -3.13717 3.13544 -0.00176 3.10442 -0.01530 -0.00046 -3.12019 -3.10263 0.05011 0.00183 -3.12861 0.00193 -3.13603 3.12136 -0.01659 -0.00467 3.14108 3.12558 -0.01186 3.14119 -0.00404 -0.00473 3.13322 -3.13978 -0.00234 0.00614 -3.13960 3.12555 -0.00897 -0.02299 3.12568 3.11967 -0.00041 -0.01421 -3.13429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000037 0.009897 0.002536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.003052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 22 15 17 15 18 12 27 28 10 11 13 20 14 21 13 14 23 24 17 18 25 26 29 30 31 1.6279 1.6221 1.8885 1.8562 1.3952 1.4693 1.3943 1.0307 1.3768 1.3532 1.3692 1.3643 1.3892 1.016 1.016 1.4068 1.4063 1.4046 1.0946 1.4041 1.0933 1.4292 1.4297 1.0959 1.096 1.4221 1.4174 1.0952 1.0946 1.107 1.0991 1.1072 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 16 1 1 15 15 15 12 12 27 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 15 22 22 17 18 27 28 28 10 11 11 13 20 20 14 21 21 13 14 14 12 23 23 12 24 24 6 7 7 17 18 18 16 25 25 16 26 26 29 30 31 30 31 31 121.5498 100.2234 108.7849 110.1812 109.7434 104.8492 117.1164 121.7087 108.8757 115.8888 116.2363 116.8555 120.9547 120.9343 118.1102 117.8263 118.9992 123.1425 118.3058 120.2071 121.4747 118.2194 120.0415 121.7357 120.3824 120.4233 119.1938 120.5133 119.6704 119.816 120.6243 119.6607 119.7146 117.7148 116.4625 125.7737 116.7453 126.4666 116.7866 122.5856 117.6794 119.7338 121.7013 115.9179 122.3694 111.1062 105.0058 111.1656 109.8367 109.7985 109.8289 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 9 9 2 2 3 3 5 5 19 19 16 16 16 1 1 22 22 17 17 15 15 18 18 15 15 27 27 28 28 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 15 22 15 22 15 22 10 11 10 11 10 11 17 18 29 30 31 6 7 6 7 5 7 16 25 5 6 16 26 13 14 13 14 13 20 13 20 14 21 14 21 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 6 25 6 25 7 26 7 -160.366 -21.4595 -31.113 107.7935 86.9075 -134.186 -14.1219 163.8864 -149.2976 28.7107 92.3849 -89.6068 179.4923 -0.0578 -61.4935 179.8177 61.1074 -37.5873 144.8079 -173.8526 8.5426 -177.0466 0.3103 1.5614 -178.8412 175.0554 -2.331 2.514 -178.6859 -0.0009 -179.7497 179.6492 -0.0995 177.8864 -0.851 -0.0331 -178.7705 -177.798 2.8505 0.0983 -179.2531 0.1242 -179.6783 178.8448 -0.9576 -0.2548 179.976 179.0851 -0.6841 179.9692 -0.2286 -0.2789 179.5232 -179.9019 -0.1329 0.3463 -179.8846 179.0938 -0.4956 -1.3116 179.099 178.7092 -0.0131 -0.8407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458134 0.000000 1.457776 2.509882 0.000000 6.454786 7.786534 6.483923 0.000000 1.722956 2.579566 2.602753 5.462318 0.000000 3.228077 4.555321 3.091177 3.639361 2.358994 0.000000 3.636924 4.649142 4.377083 3.639519 2.359143 2.409885 0.000000 5.946113 6.540006 6.559836 7.344545 6.546832 6.900459 5.942377 0.000000 1.745922 2.593498 2.608233 6.159824 2.711209 3.743329 3.518909 4.200190 0.000000 2.725619 2.943094 3.851287 6.985888 3.502069 4.907881 4.068174 3.705531 1.394863 0.000000 2.725807 3.846358 2.973187 5.515900 3.501471 3.623348 3.722628 3.704745 1.394909 2.415948 0.000000 4.535793 5.170458 5.189885 6.680550 5.196087 5.691758 4.865342 1.410320 2.789871 2.416142 2.415926 0.000000 4.023908 4.320425 4.989884 7.221066 4.699836 5.768744 4.710967 2.429848 2.416063 1.394999 2.789655 1.394893 0.000000 4.023885 4.979657 4.347930 5.811122 4.699360 4.724396 4.416188 2.429004 2.416018 2.789779 1.394752 1.394889 2.415964 0.000000 2.714634 3.883029 3.205083 4.024131 1.438187 1.341578 1.341645 6.323701 3.101185 4.011999 3.354817 5.084512 4.920651 4.401364 0.000000 5.152158 6.460077 5.269696 1.350508 4.111810 2.406911 2.407070 6.756603 4.982741 5.849529 4.514692 5.892328 6.257900 5.032775 2.673624 0.000000 4.455726 5.824703 4.271539 2.390115 3.573133 1.349269 2.729467 7.071019 4.623504 5.729661 4.178571 6.037470 6.353349 4.999743 2.263340 1.379834 0.000000 4.751165 5.896062 5.249212 2.390349 3.573136 2.729344 1.349210 6.170364 4.449373 5.052040 4.262337 5.291014 5.442464 4.718810 2.263271 1.380045 2.335882 0.000000 7.312548 8.559265 7.551114 1.431678 6.252717 4.784222 4.094691 7.378879 6.814281 7.409287 6.217573 6.914766 7.455523 6.272915 4.853303 2.378234 3.671821 2.747376 0.000000 2.891478 2.592347 4.201132 7.676740 3.574174 5.398529 4.433539 4.568339 2.167814 1.086237 3.408830 3.391610 2.140507 3.875797 4.374827 6.478281 6.342801 5.570844 8.072248 0.000000 2.891775 4.204948 2.630902 5.111716 3.576456 3.094320 3.858727 4.567303 2.167910 3.408902 1.086312 3.391440 3.875767 2.140260 3.242705 4.156941 3.575646 4.235225 6.016406 4.321446 0.000000 2.349680 2.707378 3.485425 5.937938 1.028348 3.209810 2.486505 6.756178 3.157755 3.559215 4.141432 5.452257 4.748194 5.198926 2.067592 4.609748 4.303463 3.811214 6.547789 3.373681 4.408110 0.000000 4.873266 4.928803 5.941956 8.051389 5.481446 6.729797 5.440962 2.670920 3.396467 2.147651 3.876609 2.162141 1.087011 3.405629 5.780474 7.118610 7.312491 6.186136 8.149291 2.449001 4.962763 5.362959 0.000000 4.873151 5.935721 4.960455 5.660595 5.480983 5.073143 4.980936 2.669812 3.396387 3.876805 2.147347 2.162341 3.405788 1.087085 4.977897 5.098680 5.104130 5.015395 6.119560 4.962865 2.448462 6.063578 4.311808 0.000000 5.121997 6.515373 4.646026 2.670223 4.415019 2.058376 3.813542 7.746175 5.368622 6.571239 4.780135 6.752584 7.181073 5.589004 3.232740 2.152619 1.085152 3.341718 4.089497 7.226680 3.987384 5.224258 8.182147 5.537931 0.000000 5.559462 6.598043 6.196993 2.712939 4.385761 3.809440 2.027823 6.161454 5.064806 5.425112 4.897637 5.466803 5.616643 5.109291 3.212524 2.177777 3.354875 1.083778 2.469136 5.909291 5.024980 4.433229 6.219804 5.383785 4.296280 0.000000 6.511693 6.931767 7.261198 8.102879 7.091327 7.666719 6.495040 1.011342 4.787334 4.023254 4.517733 2.106951 2.635595 3.342411 6.967346 7.503715 7.883825 6.787630 8.026166 4.710226 5.453593 7.173801 2.444898 3.676977 8.617796 6.674329 0.000000 6.511147 7.244672 6.955051 7.234273 7.090544 7.129418 6.342704 1.011272 4.786890 4.518186 4.022013 2.107069 3.343071 2.634513 6.710324 6.802573 7.142126 6.382604 7.255985 5.454270 4.708570 7.396280 3.677974 2.443356 7.715179 6.371717 1.751022 0.000000 7.490713 8.639313 7.858550 2.094085 6.237004 4.999971 4.017693 7.914363 7.120572 7.630102 6.721176 7.394884 7.759294 6.867796 4.901524 2.713871 4.021978 2.755055 1.095120 8.168478 6.594352 6.385937 8.382900 6.856774 4.554760 2.284959 8.480587 7.903501 0.000000 8.300487 9.584107 8.439469 2.044679 7.280007 5.652995 5.173207 8.101288 7.785544 8.409657 7.085074 7.746179 8.391297 7.063587 5.861519 3.270673 4.433686 3.824004 1.094539 9.112602 6.813148 7.613534 9.085104 6.777344 4.634513 3.549882 8.763034 7.868682 1.765112 0.000000 7.142107 8.357368 7.479828 2.094037 6.236764 4.999835 4.017583 6.454333 6.398289 6.860116 5.751528 6.121591 6.732509 5.599075 4.901252 2.713847 4.021913 2.755114 1.095213 7.572825 5.693528 6.500771 7.371873 5.423310 4.554448 2.284589 7.066413 6.308917 1.814988 1.765101 0.000000 0.4396899 0.2757608 0.1944469 -14.02389 -14.02215 -14.02016 -10.00854 -9.99351 -9.97321 -9.96843 -9.96071 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4.314752 2.398871 3.587818 1.353235 2.777383 7.465336 4.801747 5.981665 4.374622 6.403297 6.685192 5.301097 2.318246 1.422073 0.000000 5.152774 6.172925 5.226306 2.511203 3.586425 2.792573 1.364330 9.187458 6.012082 6.998106 6.091694 8.031531 7.945118 7.162304 2.328890 1.417371 2.418258 0.000000 7.775292 8.970654 7.541289 1.469347 6.388799 4.876992 4.276034 10.970419 8.395336 9.469582 8.099164 9.995701 10.215114 8.964084 5.027094 2.444239 3.736465 2.912182 0.000000 2.908433 2.579173 4.351486 8.798821 3.765062 5.230635 6.059232 4.626893 2.174087 1.094554 3.455652 3.461966 2.185507 3.934011 4.962795 7.490925 6.547676 7.224075 9.866323 0.000000 2.933349 4.447962 2.769062 6.016533 3.722634 2.793305 5.048336 4.628957 2.170782 3.453416 1.093277 3.463516 3.935112 2.186679 3.720997 5.044435 3.669383 5.574659 7.396516 4.340344 0.000000 2.426535 2.629452 3.451616 6.049066 1.030674 3.281214 2.477628 7.594953 3.726457 4.287192 4.664157 6.265933 5.572199 5.865695 2.064300 4.660996 4.379391 3.835786 6.739549 4.044026 4.703908 0.000000 4.971125 5.037278 6.160435 9.928953 5.754338 6.530134 7.845503 2.688153 3.410837 2.167494 3.938247 2.191163 1.095939 3.460046 6.662393 8.781879 7.674493 8.805396 11.121059 2.518725 5.031033 6.244730 0.000000 4.986845 6.210994 5.155679 7.576096 5.736903 4.806712 7.104519 2.687717 3.409124 3.935933 2.166938 2.190556 3.459321 1.095975 5.804977 6.819987 5.430609 7.520563 9.007426 5.029968 2.521627 6.703510 4.367184 0.000000 5.093078 6.648881 4.746466 2.609848 4.466914 2.099401 3.872334 7.286463 5.115793 6.326444 4.391158 6.346127 6.855570 5.130666 3.311313 2.183238 1.095164 3.419403 4.073781 7.031281 3.585569 5.338497 7.875903 5.038675 0.000000 6.076919 6.952707 6.161235 2.839511 4.435442 3.886098 2.089274 10.216649 7.029021 7.958188 7.170774 9.069137 8.929528 8.237935 3.305116 2.206437 3.435958 1.094614 2.652940 8.104442 6.665998 4.487783 9.749136 8.601225 4.363018 0.000000 6.619748 7.104909 7.473158 10.454898 7.373299 7.416834 9.188463 1.016012 4.789280 4.055709 4.557265 2.101011 2.659356 3.372655 7.946888 9.534545 8.300631 9.891661 11.759722 4.788357 5.523949 8.073906 2.467989 3.701223 8.184536 10.893659 0.000000 6.624270 7.466073 7.162526 9.638573 7.368645 6.872224 8.945975 1.016033 4.788673 4.555801 4.056137 2.100823 3.371701 2.660152 7.674880 8.872460 7.562149 9.460619 11.016088 5.521963 4.790571 8.220137 3.701655 2.467396 7.237655 10.502394 1.742808 0.000000 7.752215 8.861776 7.411919 2.134486 6.398045 5.107417 4.194876 11.502954 8.599167 9.711904 8.402161 10.443201 10.575881 9.391687 5.082904 2.766617 4.094314 2.899765 1.107047 10.034193 7.660984 6.637707 11.495413 9.498749 4.553814 2.447091 12.296129 11.597576 0.000000 8.692526 9.954170 8.374263 2.050214 7.384033 5.696275 5.341689 11.551763 9.214532 10.313842 8.793174 10.651277 10.981692 9.573016 6.003692 3.319249 4.449067 3.982491 1.099132 10.776169 8.045406 7.788658 11.902599 9.504478 4.550602 3.746849 12.368207 11.512175 1.805396 0.000000 7.933077 9.026519 7.919223 2.135336 6.371298 5.103646 4.201121 11.014284 8.511784 9.466230 8.323275 10.060343 10.195842 9.148522 5.079240 2.764851 4.098502 2.894500 1.107194 9.799750 7.740540 6.639653 11.032849 9.261908 4.565440 2.439150 11.739428 11.113904 1.811564 1.805430 0.000000 0.5731577 0.1753671 0.1465813 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8576 LenP2D= 27082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.24D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.11001403297 -1266.99764335990 0.112370673072 -1267.43967081112 -0.442027451215 -1267.53608394713 -0.096413136014 -1267.65452635420 -0.118442407072 -1267.66618573446 -0.011659380258 -1267.66836239625 -0.002176661788 -1267.66888022790 -0.000517831652 -1267.66894432662 -0.000064098718 -1267.66894663222 -0.000002305606 -1267.66862640031 0.000320231909 -1267.66862685861 -0.000000458295 -1267.66862669218 0.000000166429 -1267.66862718659 -0.000000494406 -1267.66862720924 -0.000000022655 -1267.66862721038 -0.000000001144 -1267.66862721058 -0.000000000192 -1267.66862721064 -0.000000000065 -1267.66862721062 0.000000000021 -1267.66862721 19 1.264838915835e+03 -6.185626416994e+03 2.048593423087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083013. IVT= 170460 IEndB= 170460 NGot= 2818572288 MDV= 2512033948 LenX= 2512033948 LenY= 2511984223 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24717723e+00 4.38874824e+00 1.08310091e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 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 -0.041924027 0.073899114 0.030388647 0.114075573 -0.082275535 0.092137050 -0.038804538 -0.044867519 -0.149742807 -0.021456076 0.001214343 -0.028367122 -0.050054898 0.005360803 0.028498158 -0.008536637 -0.000715734 -0.010974887 0.001154622 0.004331357 0.008012070 -0.004397744 -0.017408176 0.000616727 0.007812760 0.039552002 -0.001805183 0.005366468 0.001693212 0.010056459 -0.007024741 0.004459087 -0.008453688 0.009839360 0.043174020 -0.000616539 0.006713140 -0.011584774 0.012851710 -0.010864852 -0.006830583 -0.012635290 0.035751113 -0.033971405 0.012336926 0.000434829 0.008363127 0.011257129 -0.001775633 -0.020727633 -0.033791754 0.013228538 0.010952888 0.037807510 -0.011347114 0.014114300 0.002966026 0.002152223 -0.006312810 0.002316094 -0.001937506 -0.005765346 -0.004317597 0.004282599 0.000069821 -0.001715671 0.003528450 0.002876425 0.003694886 -0.001547130 0.003965905 -0.004060947 -0.005610086 0.000906706 -0.006059262 -0.005514473 0.006668719 0.001894612 0.002134730 0.003375348 0.001441359 0.000025832 0.003824281 -0.001822237 0.001072264 -0.001408269 0.008576837 -0.003247368 -0.000627741 -0.005118090 0.006470324 0.003694065 0.004628874 0.149742807 0.029161890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.75445046058 -1267.75451727308 -0.000066812499 -1267.75448195797 0.000035315106 -1267.75451918811 -0.000037230140 -1267.75446538337 0.000053804748 -1267.75446462073 0.000000762636 -1267.75446585142 -0.000001230689 -1267.75446626362 -0.000000412201 -1267.75446649237 -0.000000228756 -1267.75446649692 -0.000000004543 -1267.75446649821 -0.000000001289 -1267.75446649831 -0.000000000102 -1267.75446649830 0.000000000005 -1267.75446650 13 1.262745275360e+03 -5.996263656002e+03 1.955880531541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083013. IVT= 170460 IEndB= 170460 NGot= 2818572288 MDV= 2512033948 LenX= 2512033948 LenY= 2511984223 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300730 -18.813313 -18.761931 -18.758852 -14.032463 -14.029913 -14.016413 -14.016213 -10.007632 -9.983528 -9.974895 -9.966171 -9.959044 -9.957592 -9.946353 -9.929589 -9.927086 -9.920682 -9.919739 -7.891064 -5.910772 -5.909598 -5.908203 -0.989870 -0.973674 -0.927939 -0.876958 -0.863513 -0.832034 -0.826604 -0.789427 -0.721903 -0.701566 -0.697367 -0.659735 -0.629357 -0.615396 -0.581091 -0.579518 -0.551221 -0.509213 -0.503604 -0.494301 -0.492890 -0.486230 -0.461449 -0.437045 -0.431107 -0.416670 -0.410340 -0.408248 -0.400606 -0.397050 -0.394363 -0.384683 -0.381838 -0.365195 -0.361361 -0.328935 -0.323569 -0.314826 -0.299833 -0.292689 -0.277073 -0.262480 -0.253153 -0.244820 -0.242931 -0.236261 -0.232353 -0.206275 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97815 1.00466 1.14750 0.58697 1.79644 1.79777 1.79590 0.20955 0.20885 0.20855 0.68841 0.71078 0.69317 0.44879 0.46708 0.32267 1.13286 0.85889 0.97951 1.01327 1.10341 1.09623 1.06483 0.43793 0.42874 0.42865 1.13288 0.85887 0.98252 1.01631 1.14948 1.19372 0.91406 0.45124 0.47112 0.32970 1.13233 0.85936 0.94684 0.89780 0.96575 1.24927 1.21294 0.15179 0.43580 0.40791 1.15950 0.83074 0.83798 0.84605 0.96972 1.08874 0.94624 0.22364 0.39021 0.27988 1.15974 0.83031 0.88920 0.74017 1.09310 0.87834 0.95899 0.19934 0.15441 0.12648 1.15976 0.83033 0.88899 0.73336 0.90829 0.97243 1.04488 -0.08249 0.29620 0.28823 1.15902 0.83141 0.81164 0.75833 1.04920 1.03318 1.07397 0.31943 0.30102 0.35137 1.17437 0.81397 0.74595 0.56742 0.86884 0.81048 0.91819 0.09063 0.02277 0.07527 1.17440 0.81406 0.75661 0.53988 0.85185 0.88613 0.87239 0.04769 0.09523 0.18725 1.17441 0.81402 0.76085 0.52483 0.89990 0.85509 0.85243 0.14478 -0.00522 0.12327 1.17447 0.81412 0.77356 0.30578 0.85481 0.81838 0.87468 -0.05350 -0.00541 -0.07409 1.17431 0.81418 0.74532 0.53817 0.89363 0.87397 0.86698 0.20905 0.13622 0.13959 1.17431 0.81416 0.74501 0.54348 0.86654 0.89048 0.87864 0.10736 0.20445 0.18527 1.17437 0.81440 0.78122 0.24861 0.85762 0.83407 0.85691 0.01141 0.15913 0.19802 1.17439 0.81417 0.77324 0.27849 0.82053 0.84167 0.89602 -0.07704 0.12452 0.01947 1.17439 0.81410 0.76844 0.50957 0.86883 0.82569 0.89734 0.12597 0.17426 0.18062 1.17436 0.81419 0.76378 0.47881 0.90432 0.82120 0.87677 0.11449 0.20925 0.18947 1.17435 0.81431 0.74872 0.69263 0.75336 0.96944 0.91109 0.09849 0.19870 0.16959 0.50704 0.20970 0.50558 0.21071 0.48018 0.17120 0.51353 0.25619 0.51373 0.25677 0.51155 0.22814 0.51506 0.22703 0.49409 0.19180 0.49408 0.19152 0.51092 0.26062 0.51255 0.23547 0.51110 0.26298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N 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 0.966365 -0.544323 -0.499888 -0.259795 -0.572709 -0.030086 -0.039976 -0.688580 -0.087901 -0.225493 -0.144360 0.517208 -0.391414 -0.409716 0.064238 0.334532 -0.339231 -0.346663 -0.530688 0.283266 0.283717 0.348620 0.230276 0.229498 0.260318 0.257910 0.314109 0.314397 0.228463 0.251984 0.225922 0.00000 -3.35667042e-01 3.05420368e+00 2.69034777e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8532 7.7630 0.0684 7.8101 -67.9155 -118.3191 -117.9435 22.0096 -7.6124 -7.3636 33.4772 -16.9264 -16.5508 22.0096 -7.6124 -7.3636 -99.6746 45.3904 -51.2519 45.4443 114.2717 26.0889 -0.2476 9.5724 -41.5742 -22.0501 -4947.0738 -1645.7051 -762.1973 207.5783 153.7281 147.5290 145.1132 330.9038 204.3240 -1142.0187 -1266.9632 -380.3076 73.3141 -10.6679 -27.6640 0 -1267.7544665 9.215E-9 6.995E-5 24.8894696,-12.5843302,-12.3051394,16.3636191,-5.6596108,-5.4746656 C01 [X(C11H12N4O3S1)] -0.335667 3.0542037 0.0269035 @ -0.000095313 0.000124641 -0.000378550 0.000123486 -0.000178007 0.000159028 0.000094184 -0.000025500 0.000117842 0.000033419 0.000039120 0.000032052 0.000043233 0.000062359 0.000195005 0.000042339 -0.000078188 0.000059125 0.000101108 0.000003996 -0.000000601 0.000024751 0.000044476 -0.000025185 -0.000018456 0.000071953 -0.000009359 -0.000034613 -0.000042000 0.000000264 -0.000020886 -0.000049813 0.000014556 -0.000055954 -0.000069786 0.000003096 0.000019499 0.000049103 -0.000008675 0.000044878 0.000028027 -0.000010678 -0.000208407 0.000125293 -0.000081239 0.000054102 -0.000021207 -0.000035761 -0.000080395 0.000019801 0.000008393 -0.000046094 0.000019212 -0.000023702 -0.000019396 -0.000056386 0.000029181 0.000007973 0.000014527 0.000006383 0.000006235 0.000005814 -0.000005170 -0.000000858 -0.000066062 0.000029279 -0.000000933 0.000007141 -0.000008885 -0.000004959 -0.000012043 -0.000010017 0.000003367 -0.000018866 -0.000012438 0.000013875 -0.000000810 0.000018009 -0.000006822 -0.000004539 -0.000012399 -0.000009203 -0.000010700 -0.000017104 0.000002494 0.000007736 -0.000005464 -0.000017031 -0.000005641 -0.000007307 0.000004375 0.000016347 -0.000019679 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005326 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2076999999998 0 1 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4892.inp" -scrdir="/scratch/" chk=000005326-Freq.chk nprocshared=12 mem=21GB #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 000005326 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000354 0.000099 0.071250 0.025152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.495866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.8834377146 222 516 222 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627945 0.000000 1.622113 2.836353 0.000000 6.719159 8.053549 6.440134 0.000000 1.888489 2.703314 2.882930 5.512225 0.000000 3.182361 4.644180 3.237799 3.662608 2.371799 0.000000 4.035380 4.891203 4.356325 3.740727 2.349496 2.444248 0.000000 6.042029 6.726827 6.758198 9.628806 6.812453 6.630406 8.548233 0.000000 1.856170 2.835783 2.847953 7.174761 2.967900 3.536635 5.063826 4.186583 0.000000 2.803992 3.070513 4.063746 8.300881 3.748344 4.716178 5.961114 3.727595 1.406818 0.000000 2.820275 4.111868 3.173733 6.752331 3.734449 3.344635 5.410579 3.728705 1.406288 2.473874 0.000000 4.652899 5.386709 5.415198 8.668504 5.481297 5.444082 7.310622 1.389230 2.797353 2.460487 2.461829 0.000000 4.113484 4.459557 5.203045 8.982372 4.963416 5.545346 7.029417 2.445580 2.413723 1.404614 2.842320 1.429175 0.000000 4.123308 5.227845 4.542940 7.579633 4.952375 4.441584 6.570403 2.446527 2.411722 2.839966 1.404078 1.429688 2.465731 0.000000 2.877232 4.002908 3.278898 4.119782 1.394313 1.376839 1.369170 7.275666 3.740067 4.734443 4.046189 6.010313 5.783169 5.236177 0.000000 5.395459 6.682626 5.252908 1.395184 4.120928 2.434408 2.429543 8.744030 5.955113 7.060968 5.704018 7.679016 7.846111 6.655589 2.728219 0.000000 4.501854 5.962144 4.314752 2.398870 3.587818 1.353235 2.777383 7.465336 4.801747 5.981665 4.374621 6.403296 6.685192 5.301098 2.318246 1.422073 0.000000 5.152774 6.172926 5.226307 2.511202 3.586425 2.792573 1.364330 9.187458 6.012082 6.998107 6.091694 8.031531 7.945118 7.162305 2.328890 1.417371 2.418259 0.000000 7.775291 8.970654 7.541289 1.469347 6.388798 4.876992 4.276034 10.970418 8.395335 9.469582 8.099164 9.995701 10.215114 8.964085 5.027093 2.444239 3.736464 2.912181 0.000000 2.908434 2.579172 4.351486 8.798821 3.765063 5.230635 6.059232 4.626893 2.174087 1.094554 3.455652 3.461965 2.185507 3.934011 4.962796 7.490925 6.547677 7.224075 9.866323 0.000000 2.933348 4.447963 2.769062 6.016533 3.722634 2.793306 5.048336 4.628957 2.170781 3.453416 1.093276 3.463516 3.935111 2.186679 3.720997 5.044435 3.669383 5.574660 7.396516 4.340344 0.000000 2.426535 2.629452 3.451616 6.049066 1.030675 3.281213 2.477628 7.594952 3.726457 4.287192 4.664156 6.265932 5.572199 5.865695 2.064300 4.660996 4.379391 3.835787 6.739549 4.044026 4.703908 0.000000 4.971126 5.037278 6.160435 9.928952 5.754337 6.530134 7.845502 2.688152 3.410837 2.167494 3.938247 2.191163 1.095939 3.460046 6.662393 8.781878 7.674492 8.805396 11.121058 2.518725 5.031033 6.244729 0.000000 4.986845 6.210994 5.155679 7.576096 5.736902 4.806713 7.104519 2.687716 3.409124 3.935933 2.166938 2.190556 3.459321 1.095975 5.804977 6.819987 5.430609 7.520563 9.007426 5.029968 2.521627 6.703509 4.367183 0.000000 5.093077 6.648881 4.746466 2.609848 4.466914 2.099402 3.872333 7.286463 5.115792 6.326444 4.391158 6.346126 6.855570 5.130666 3.311312 2.183238 1.095163 3.419403 4.073780 7.031280 3.585569 5.338497 7.875902 5.038675 0.000000 6.076918 6.952707 6.161235 2.839510 4.435441 3.886098 2.089275 10.216649 7.029021 7.958189 7.170773 9.069137 8.929528 8.237935 3.305116 2.206437 3.435958 1.094614 2.652940 8.104442 6.665998 4.487783 9.749136 8.601225 4.363018 0.000000 6.619747 7.104908 7.473157 10.454897 7.373299 7.416833 9.188461 1.016011 4.789280 4.055708 4.557264 2.101011 2.659356 3.372654 7.946888 9.534544 8.300631 9.891661 11.759721 4.788356 5.523948 8.073905 2.467988 3.701221 8.184535 10.893658 0.000000 6.624270 7.466073 7.162526 9.638573 7.368645 6.872224 8.945974 1.016034 4.788673 4.555801 4.056137 2.100824 3.371701 2.660152 7.674880 8.872460 7.562149 9.460619 11.016088 5.521964 4.790571 8.220137 3.701655 2.467396 7.237655 10.502394 1.742807 0.000000 7.752215 8.861776 7.411919 2.134486 6.398045 5.107417 4.194876 11.502954 8.599167 9.711905 8.402161 10.443200 10.575881 9.391687 5.082904 2.766617 4.094314 2.899765 1.107047 10.034193 7.660985 6.637708 11.495413 9.498750 4.553814 2.447092 12.296128 11.597576 0.000000 8.692525 9.954170 8.374263 2.050214 7.384032 5.696275 5.341689 11.551763 9.214532 10.313842 8.793174 10.651277 10.981691 9.573016 6.003692 3.319249 4.449067 3.982490 1.099132 10.776169 8.045406 7.788658 11.902599 9.504479 4.550602 3.746849 12.368207 11.512175 1.805396 0.000000 7.933076 9.026519 7.919223 2.135335 6.371298 5.103646 4.201121 11.014284 8.511784 9.466230 8.323275 10.060342 10.195842 9.148522 5.079239 2.764851 4.098502 2.894500 1.107193 9.799750 7.740540 6.639653 11.032848 9.261908 4.565440 2.439151 11.739427 11.113903 1.811564 1.805430 0.000000 C11H12N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,17,18,12,16,9,15,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(6,7)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s8;s10s12;s11s12;s5s6s7;s4;s6s16;s7s16;s4;s10;s11;s5;s13;s14;s17;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5731578 0.1753671 0.1465814 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= 10153 NPrTT= 51794 LenC2= 8576 LenP2D= 27082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.24D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.15740466888 -1266.72015540878 0.437249260101 -1267.16337774166 -0.443222332887 -1266.60935860411 0.554019137557 -1267.57159401098 -0.962235406869 -1267.62776969799 -0.056175687017 -1267.75098412560 -0.123214427608 -1267.75204139328 -0.001057267682 -1267.75438650095 -0.002345107668 -1267.75459088456 -0.000204383611 -1267.75461261422 -0.000021729657 -1267.75462080277 -0.000008188547 -1267.75441957182 0.000201230948 -1267.75441895348 0.000000618341 -1267.75441993872 -0.000000985241 -1267.75442011786 -0.000000179139 -1267.75442032106 -0.000000203205 -1267.75442034248 -0.000000021416 -1267.75442034338 -0.000000000905 -1267.75442034361 -0.000000000229 -1267.75442034369 -0.000000000083 -1267.75442034370 -0.000000000008 -1267.75442034 22 1.262745531512e+03 -5.996264082775e+03 1.955880693205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312083377. IVT= 170824 IEndB= 170824 NGot= 2818572288 MDV= 2512033584 LenX= 2512033584 LenY= 2511983859 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921957. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.04D-09 XBig12= 6.30D+02 1.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 1.84D+02 2.60D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.25D+00 1.46D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 9.43D-04 3.21D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 2.43D-07 5.78D-05. 19 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 2.57D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 3.54D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.425 -4.532 194.640 -14.167 -18.487 122.316 475.358 6.914 440.266 -49.096 -78.377 292.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.500S 2017-04-14T05:12:09.000+02:00 -88.30073 -18.81332 -18.76194 -18.75884 -14.03247 -14.02991 -14.01640 -14.01620 -10.00762 -9.98353 -9.97489 -9.96617 -9.95905 -9.95758 -9.94636 -9.92959 -9.92708 -9.92069 -9.91973 -7.89106 -5.91077 -5.90960 -5.90820 -0.98987 -0.97368 -0.92793 -0.87696 -0.86351 -0.83203 -0.82660 -0.78942 -0.72190 -0.70157 -0.69737 -0.65973 -0.62936 -0.61539 -0.58109 -0.57952 -0.55122 -0.50921 -0.50360 -0.49430 -0.49289 -0.48623 -0.46145 -0.43705 -0.43111 -0.41667 -0.41034 -0.40825 -0.40060 -0.39705 -0.39437 -0.38468 -0.38184 -0.36520 -0.36136 -0.32894 -0.32357 -0.31483 -0.29983 -0.29269 -0.27707 -0.26248 -0.25315 -0.24482 -0.24293 -0.23626 -0.23235 -0.20627 -0.19926 -0.19384 -0.09410 -0.08296 -0.06186 -0.05191 -0.03822 -0.00843 0.01480 0.02313 0.02515 0.04480 0.07378 0.07760 0.08820 0.09070 0.09311 0.09643 0.10351 0.13326 0.14485 0.14821 0.15031 0.15461 0.15519 0.16210 0.16461 0.18852 0.20352 0.20828 0.21555 0.21818 0.24531 0.25105 0.25732 0.26276 0.26776 0.27227 0.27535 0.29374 0.29483 0.30558 0.31478 0.32034 0.32552 0.32904 0.33291 0.33758 0.34960 0.35499 0.36270 0.37128 0.37732 0.38228 0.39016 0.39089 0.39949 0.40535 0.41285 0.41753 0.42393 0.42582 0.43983 0.45633 0.46524 0.47526 0.47864 0.49132 0.50217 0.52245 0.53975 0.55379 0.57133 0.57831 0.59698 0.60845 0.61259 0.61535 0.62383 0.64058 0.64697 0.65605 0.66462 0.68415 0.70731 0.72687 0.74202 0.75277 0.75895 0.77233 0.77739 0.79003 0.80158 0.82105 0.83254 0.83771 0.85033 0.88046 0.88388 0.89037 0.89970 0.92584 0.94350 0.95461 0.97367 1.00302 1.01865 1.02825 1.03199 1.03503 1.05208 1.06627 1.10726 1.11589 1.11885 1.19030 1.20556 1.20798 1.27947 1.33024 1.33232 1.38153 1.40594 1.44035 1.45264 1.47454 1.60111 1.74865 5.06803 5.09643 5.14967 7.39525 22.26020 22.32067 22.42714 22.49597 22.52170 22.55645 22.56511 22.61442 22.63570 22.69304 22.76267 31.46166 31.47184 31.51769 31.52703 41.43759 41.45884 41.53224 191.63726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N 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 0.966419 -0.544387 -0.499846 -0.259768 -0.572775 -0.030068 -0.040047 -0.688603 -0.087729 -0.225676 -0.144208 0.517163 -0.391392 -0.409713 0.064414 0.334357 -0.339317 -0.346593 -0.530616 0.283236 0.283652 0.348632 0.230293 0.229487 0.260362 0.257878 0.314119 0.314396 0.228454 0.251970 0.225907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 0.966419 -0.544387 -0.499846 -0.259768 -0.224143 -0.030068 -0.040047 -0.060088 -0.087729 0.057559 0.139444 0.517163 -0.161099 -0.180226 0.064414 0.334357 -0.078955 -0.088716 0.175715 0.00000 -9.75267546e-02 -2.87481553e+00 -1.08051029e+00 2.83424870e+02 -4.53206392e+00 1.94639649e+02 -1.41666787e+01 -1.84873179e+01 1.22315649e+02 -11.2678 -8.5290 -5.0236 -0.0021 -0.0012 -0.0009 13.9924 33.2672 45.1404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8018 33.2275 45.1186 54.2288 80.9057 89.6976 132.4369 140.5754 150.8287 193.9093 210.2169 221.2240 234.9233 259.6413 300.7549 322.1147 372.5631 400.6263 402.3032 408.5256 411.5825 414.6394 421.0048 426.0272 438.1000 500.0999 517.9390 526.9783 553.9638 602.2590 622.3552 623.5433 719.8926 732.1524 749.5783 784.7184 800.8120 810.2455 816.1342 833.6808 856.0490 892.3475 927.6557 945.7672 949.7185 962.4042 965.1496 981.6518 999.5066 1022.0231 1050.9376 1111.1895 1131.4990 1138.4388 1167.4033 1184.4156 1231.3230 1273.5253 1298.6369 1302.0679 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