Gaussian 09 GINC-KIMIK2019 CBGUSER 000258156 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1252.inp" -scrdir="/scratch/" chk=000258156.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258156 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 27 18 5 5 13 7 8 11 9 10 12 18 14 19 15 20 16 21 17 22 14 15 23 24 17 25 26 1.382 0.9962 1.2086 1.2208 1.2206 1.479 1.4848 1.4082 1.4028 1.4044 1.4039 1.4054 1.4805 1.3941 1.0906 1.3945 1.0909 1.3971 1.0908 1.3953 1.095 1.4037 1.4036 1.0956 1.0957 1.3991 1.0913 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 3 3 4 7 7 8 6 6 9 6 6 12 7 7 14 7 7 15 6 6 16 8 8 17 5 5 14 9 9 13 10 10 13 11 11 17 12 12 16 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 4 13 13 8 11 11 9 10 10 12 18 18 14 19 19 15 20 20 16 21 21 17 22 22 14 15 15 13 23 23 13 24 24 17 25 25 16 26 26 2 8 8 112.0428 124.6978 117.6321 117.6692 122.0276 118.4997 119.471 119.6323 119.8174 120.5405 119.8416 120.7696 119.3858 119.9095 120.0976 119.9908 119.8971 120.0673 120.0254 120.3061 119.6711 120.0228 120.2627 119.303 120.434 119.323 119.3568 121.3195 119.1614 121.014 119.8245 119.1694 120.9845 119.8459 120.2315 119.8079 119.9606 119.8856 119.9875 120.1269 118.8124 110.6394 130.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 18 18 6 6 12 12 7 7 19 19 7 7 20 20 6 6 21 21 8 8 22 22 5 5 15 15 5 5 14 14 11 11 25 25 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 17 2 8 14 15 14 15 9 10 9 10 12 18 12 18 16 21 16 21 14 19 14 19 15 20 15 20 17 22 17 22 1 2 1 2 13 23 13 23 13 24 13 24 17 25 17 25 16 26 16 26 9 23 9 23 10 24 10 24 12 26 12 26 0.0251 179.5519 0.2721 -179.4311 -179.4102 0.8866 -86.9531 94.1797 92.5699 -86.2973 179.1042 -1.5289 -0.4144 178.9525 -179.4237 0.5217 0.1118 -179.9427 -179.0928 1.4303 -0.2339 -179.7108 179.1826 -1.9747 0.3258 179.1685 0.4399 -179.3587 -178.9358 1.2656 160.825 -19.7207 -19.8052 159.6491 0.2956 -179.588 179.7731 -0.1105 -0.4767 179.3422 -179.3199 0.499 0.1697 -179.9105 -179.7755 0.1442 -0.1587 179.9082 179.6376 -0.2955 179.8435 -0.2715 -0.4594 179.4257 -179.7526 0.4265 0.5504 -179.2706 -0.1468 179.7862 179.9336 -0.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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= 8001 NPrTT= 42021 LenC2= 7103 LenP2D= 23862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00565 0.00647 0.01618 0.01662 0.01742 0.01792 0.01908 0.01922 0.02020 0.02067 0.02077 0.02090 0.02101 0.02105 0.02113 0.02116 0.02119 0.02126 0.02134 0.02147 0.02226 0.05741 0.09486 0.14151 0.15769 0.15992 0.15999 0.16000 0.16005 0.16007 0.16030 0.16074 0.19684 0.21924 0.22025 0.22573 0.22938 0.23638 0.24249 0.24721 0.24980 0.25008 0.25070 0.25287 0.27058 0.29419 0.31563 0.34076 0.34166 0.34266 0.34434 0.34682 0.34686 0.34723 0.34735 0.34831 0.35110 0.40999 0.41624 0.41649 0.42801 0.43999 0.44984 0.45330 0.45679 0.45719 0.46171 0.46535 0.47639 0.48235 0.49498 0.60486 0.95008 0.99961 RFO step: Lambda=-9.76231991D-09. 1 2 0.00040072 0.00000008 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.66190 1.88031 2.36829 2.44187 2.44236 2.79997 2.82661 2.70659 2.68333 2.68671 2.68521 2.68506 2.82235 2.65426 2.06851 2.65943 2.06941 2.66658 2.06981 2.66162 2.06526 2.67006 2.66647 2.06520 2.06537 2.67025 2.06984 2.06878 1.89089 2.16286 2.06005 2.06027 2.16852 2.05238 2.06096 2.11217 2.09424 2.07440 2.09311 2.11847 2.06772 2.11143 2.08636 2.08534 2.11207 2.08411 2.08656 2.12232 2.07088 2.08942 2.11113 2.06657 2.10528 2.07832 2.07783 2.12703 2.07157 2.12649 2.08513 2.06975 2.12764 2.08579 2.09325 2.09021 2.09962 2.08497 2.09566 2.10251 2.11011 1.95339 2.21918 -0.01909 3.09049 -0.00315 3.13621 3.14024 -0.00359 -0.95490 2.26166 2.13015 -0.93647 3.04800 -0.18974 -0.03679 3.00865 -3.06894 0.03620 0.01968 3.12483 -3.07703 0.05274 -0.00957 3.12020 3.08572 -0.08776 0.01748 3.12719 0.02501 -3.13816 -3.02321 0.09680 2.88796 -0.28810 -0.34841 2.75871 -0.00132 3.13886 -3.13110 0.00908 -0.01415 3.12415 -3.12381 0.01448 0.01002 3.13649 -3.09474 0.03173 0.00513 3.13627 -3.11441 0.01673 -3.13910 0.00387 0.00479 -3.13543 -3.13642 0.00838 0.00287 -3.13551 -0.02260 3.12949 3.13420 0.00310 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00007 -0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00006 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00039 -0.00037 -0.00035 -0.00033 0.00007 0.00019 0.00003 0.00015 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00011 0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00015 -0.00013 0.00067 0.00072 0.00078 0.00083 -0.00002 0.00002 -0.00009 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00006 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00009 -0.00003 -0.00007 0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00006 -0.00013 0.00002 -0.00014 0.00001 -0.00011 -0.00009 -0.00010 -0.00007 0.00006 0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00012 -0.00015 -0.00002 -0.00005 0.00012 0.00009 0.00009 0.00005 0.00007 0.00003 -0.00017 -0.00022 -0.00015 -0.00019 0.00003 0.00005 0.00006 0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00006 0.00005 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00003 -0.00001 -0.00002 0.00008 -0.00007 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00007 0.00007 0.00002 -0.00005 -0.00001 -0.00007 -0.00052 -0.00035 -0.00049 -0.00032 -0.00004 0.00010 -0.00006 0.00007 0.00001 -0.00002 0.00004 0.00001 0.00006 0.00010 -0.00011 -0.00007 -0.00004 -0.00008 0.00012 0.00009 0.00006 0.00004 -0.00008 -0.00010 0.00050 0.00050 0.00063 0.00064 0.00001 0.00006 -0.00003 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00007 0.00002 0.00000 0.00002 -0.00006 -0.00005 0.00000 -0.00004 0.00002 -0.00002 2.66185 1.88032 2.36829 2.44187 2.44234 2.79999 2.82663 2.70663 2.68334 2.68673 2.68521 2.68504 2.82241 2.65424 2.06851 2.65945 2.06942 2.66659 2.06982 2.66163 2.06527 2.67007 2.66646 2.06521 2.06537 2.67026 2.06984 2.06878 1.89099 2.16289 2.06004 2.06026 2.16860 2.05231 2.06095 2.11221 2.09422 2.07436 2.09310 2.11852 2.06768 2.11145 2.08635 2.08533 2.11209 2.08413 2.08653 2.12232 2.07087 2.08942 2.11114 2.06658 2.10526 2.07833 2.07785 2.12701 2.07159 2.12648 2.08511 2.06976 2.12761 2.08581 2.09325 2.09022 2.09962 2.08498 2.09564 2.10252 2.11016 1.95337 2.21915 -0.01902 3.09056 -0.00313 3.13617 3.14023 -0.00366 -0.95542 2.26131 2.12966 -0.93679 3.04796 -0.18964 -0.03686 3.00873 -3.06893 0.03619 0.01972 3.12484 -3.07697 0.05284 -0.00968 3.12013 3.08568 -0.08783 0.01761 3.12728 0.02507 -3.13811 -3.02329 0.09671 2.88846 -0.28759 -0.34778 2.75935 -0.00131 3.13892 -3.13113 0.00910 -0.01419 3.12410 -3.12382 0.01447 0.01001 3.13646 -3.09472 0.03173 0.00511 3.13629 -3.11442 0.01676 -3.13909 0.00383 0.00486 -3.13540 -3.13642 0.00840 0.00281 -3.13556 -0.02260 3.12945 3.13422 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001649 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229061e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 27 18 5 5 13 7 8 11 9 10 12 18 14 19 15 20 16 21 17 22 14 15 23 24 17 25 26 1.4086 0.995 1.2532 1.2922 1.2924 1.4817 1.4958 1.4323 1.42 1.4217 1.421 1.4209 1.4935 1.4046 1.0946 1.4073 1.0951 1.4111 1.0953 1.4085 1.0929 1.4129 1.411 1.0929 1.0929 1.413 1.0953 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 3 3 4 7 7 8 6 6 9 6 6 12 7 7 14 7 7 15 6 6 16 8 8 17 5 5 14 9 9 13 10 10 13 11 11 17 12 12 16 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 4 13 13 8 11 11 9 10 10 12 18 18 14 19 19 15 20 20 16 21 21 17 22 22 14 15 15 13 23 23 13 24 24 17 25 25 16 26 26 2 8 8 108.3398 123.9227 118.0321 118.0451 124.247 117.5928 118.0842 121.0185 119.9909 118.8541 119.9261 121.3795 118.4714 120.9761 119.5395 119.4809 121.013 119.4109 119.5511 121.5997 118.6528 119.7147 120.9589 118.4056 120.6238 119.0792 119.0506 121.87 118.6922 121.8387 119.4691 118.5877 121.905 119.507 119.9346 119.7605 120.2992 119.4601 120.0725 120.4647 120.9002 111.921 127.1496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 18 18 6 6 12 12 7 7 19 19 7 7 20 20 6 6 21 21 8 8 22 22 5 5 15 15 5 5 14 14 11 11 25 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 18 18 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 2 8 14 15 14 15 9 10 9 10 12 18 12 18 16 21 16 21 14 19 14 19 15 20 15 20 17 22 17 22 1 2 1 2 13 23 13 23 13 24 13 24 17 25 17 25 16 26 16 26 9 23 9 23 10 24 10 24 12 26 12 -1.0936 177.0719 -0.1803 179.6918 179.9222 -0.2057 -54.7119 129.5836 122.0486 -53.6558 174.6377 -10.871 -2.1082 172.3831 -175.8373 2.0743 1.1278 179.0393 -176.3006 3.0219 -0.5482 178.7743 176.7988 -5.028 1.0017 179.1749 1.433 -179.8031 -173.2174 5.5465 165.4682 -16.5068 -19.9627 158.0624 -0.0759 179.8432 -179.3988 0.5203 -0.8107 179.0005 -178.9813 0.8299 0.5742 179.7078 -177.3157 1.8179 0.2941 179.6952 -178.4424 0.9587 -179.8573 0.2217 0.2744 -179.6467 -179.7038 0.4803 0.1646 -179.6513 -1.2948 179.3066 179.5764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231746 0.000000 8.067186 6.137630 0.000000 8.241027 6.078554 2.162520 0.000000 7.574409 5.516769 1.220779 1.220566 0.000000 3.649451 3.022437 6.399697 6.401288 5.742027 0.000000 4.274131 2.867157 4.943237 4.943954 4.257410 1.484761 0.000000 2.354670 2.445221 7.236107 7.263724 6.609945 1.408165 2.530821 0.000000 4.708003 3.367858 4.129058 4.725340 3.763731 2.497797 1.404436 3.364779 0.000000 5.018819 3.223258 4.725461 4.130686 3.764346 2.499718 1.403946 3.421076 2.438727 0.000000 4.763420 4.409469 7.165127 7.143114 6.515954 1.402819 2.481955 2.427870 3.355464 3.308288 0.000000 2.693215 3.631659 8.600834 8.628605 7.984623 2.434700 3.810504 1.405433 4.620321 4.670770 2.797690 0.000000 6.298986 4.313638 2.313580 2.313851 1.479030 4.263016 2.778381 5.160283 2.412657 2.412981 5.073342 6.522319 0.000000 5.736126 4.069481 2.736369 3.575314 2.488257 3.778132 2.422484 4.635054 1.394078 2.812984 4.595013 5.951639 1.403709 0.000000 5.993797 3.948913 3.575390 2.737684 2.488581 3.779594 2.422240 4.675949 2.812677 1.394462 4.561295 5.990922 1.403586 2.447190 0.000000 4.933233 5.153902 8.535266 8.519885 7.900327 2.428494 3.773081 2.800664 4.609730 4.581798 1.397054 2.418560 6.447379 5.915697 5.894565 0.000000 4.078430 4.843263 9.175815 9.183494 8.549416 2.809368 4.293572 2.428684 5.129365 5.143214 2.424326 1.395264 7.070720 6.493802 6.505098 1.399061 0.000000 1.382026 1.208595 6.945088 6.992426 6.358335 2.511592 2.953226 1.480542 3.551155 3.636911 3.791042 2.491846 5.030266 4.575673 4.641887 4.280980 3.776642 0.000000 4.580694 3.725436 4.798002 5.690322 4.642938 2.707923 2.167488 3.379234 1.090589 3.425652 3.432131 4.457989 3.404650 2.157031 3.903223 4.496497 4.927272 3.649875 0.000000 5.126439 3.483999 5.691055 4.800580 4.644160 2.710962 2.166946 3.474828 3.425743 1.090858 3.353097 4.547855 3.405363 3.903732 2.157967 4.447992 4.952794 3.790669 4.324284 0.000000 5.741286 5.113394 6.840167 6.795140 6.199269 2.161684 2.675220 3.416387 3.402856 3.312326 1.090849 3.888535 4.843285 4.449262 4.381294 2.160263 3.412422 4.670253 3.587494 3.439495 0.000000 2.329215 3.865300 9.324983 9.368904 8.731339 3.423003 4.691181 2.163506 5.429725 5.503916 3.892667 1.095024 7.299817 6.722020 6.781976 3.414701 2.166491 2.688932 5.217529 5.349977 4.983510 0.000000 6.349175 4.825301 2.425914 3.904822 2.694363 4.667831 3.423401 5.449751 2.172058 3.908457 5.431224 6.721700 2.168085 1.095632 3.434152 6.702613 7.265337 5.320742 2.503750 4.999208 5.257564 7.447153 0.000000 6.755627 4.643051 3.905857 2.428285 2.695360 4.669758 3.423009 5.510459 3.908229 2.172167 5.381117 6.782501 2.168276 3.434392 1.095720 6.669875 7.282992 5.419908 4.998781 2.504411 5.156527 7.541772 4.328932 0.000000 5.992790 6.231090 9.223020 9.194171 8.598652 3.415587 4.639650 3.892008 5.418557 5.370574 2.158380 3.407483 7.184744 6.670748 6.632615 1.091347 2.161817 5.372297 5.281686 5.197751 2.485357 4.316839 7.422875 7.362744 0.000000 4.709137 5.768150 10.257500 10.267079 9.638886 3.899339 5.383467 3.416211 6.192133 6.208563 3.411988 2.157551 8.160316 7.565500 7.579339 2.162452 1.089973 4.648131 5.923973 5.954396 4.312187 2.494728 8.309738 8.331810 2.491163 0.000000 0.996192 2.342300 8.133066 8.316652 7.681114 4.448540 4.843053 3.243318 5.165966 5.466202 5.652663 3.679588 6.522370 6.021089 6.280260 5.906454 5.069205 1.983884 5.088009 5.609734 6.587136 3.245084 6.566335 6.980829 6.973906 5.678638 0.000000 0.9362094 0.2246833 0.2000939 -10.04637 -9.96527 -9.94507 -9.94468 -9.94165 -9.93250 -9.93192 -9.93175 -9.93000 -9.92879 -9.92801 -9.92745 -9.92718 -1.16836 -1.04375 -0.99773 -0.95416 -0.82907 -0.81178 -0.75539 -0.72540 -0.70721 -0.70672 -0.64553 -0.61754 -0.57844 -0.57698 -0.55592 -0.53329 -0.50581 -0.49833 -0.49331 -0.46464 -0.45433 -0.44040 -0.43185 -0.42798 -0.41988 -0.41669 -0.41486 -0.40478 -0.40159 -0.37131 -0.35377 -0.35157 -0.34954 -0.33754 -0.32892 -0.32105 -0.28654 -0.27297 -0.26364 -0.25685 -0.25639 -0.25391 -0.25104 -0.23792 -0.23497 -0.11859 -0.09649 -0.06483 -0.05437 -0.03853 -0.00779 0.03266 0.06867 0.08386 0.08819 0.08933 0.11124 0.11892 0.12396 0.13082 0.13352 0.14458 0.15281 0.15800 0.16440 0.17787 0.18875 0.19399 0.19776 0.21487 0.22227 0.23541 0.24021 0.25075 0.25813 0.26342 0.26843 0.27568 0.27982 0.28544 0.31152 0.31910 0.32394 0.32939 0.33292 0.33800 0.33914 0.35123 0.35785 0.36972 0.37482 0.37622 0.37878 0.38623 0.39739 0.40659 0.41175 0.41516 0.42503 0.43073 0.43754 0.44399 0.46117 0.47263 0.48253 0.49366 0.49939 0.51109 0.52907 0.55012 0.56549 0.56871 0.57217 0.59686 0.60558 0.61032 0.62853 0.63658 0.63933 0.65342 0.65477 0.66283 0.68145 0.69694 0.71329 0.71702 0.73349 0.74646 0.76828 0.79249 0.81521 0.81889 0.83943 0.84633 0.85468 0.89578 0.90587 0.90890 0.92511 0.94816 0.96559 0.99443 1.01650 1.02713 1.03786 1.04026 1.09743 1.12053 1.16600 1.18062 1.18313 1.21573 1.23357 1.29721 1.33673 1.37382 1.46694 1.47796 1.57143 1.59112 1.74390 1.80155 22.22735 22.40584 22.48328 22.54577 22.55385 22.55644 22.58886 22.63835 22.66085 22.69264 22.69692 22.77285 22.78348 31.34304 41.45525 41.47412 41.55559 41.59744 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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4.548533 4.917519 2.810038 0.000000 6.546805 4.548732 2.380067 2.380441 1.481681 4.309023 2.814748 5.280846 2.423799 2.423206 5.088370 6.637407 0.000000 5.630644 3.888450 2.777278 3.653699 2.495343 3.830702 2.459625 4.589327 1.404573 2.830687 4.788368 5.938143 1.412933 0.000000 6.538435 4.531350 3.651325 2.776072 2.493355 3.824520 2.461760 4.951707 2.832501 1.407309 4.402581 6.229452 1.411036 2.468345 0.000000 5.016307 5.174402 8.697445 8.509264 7.931292 2.471287 3.809829 2.834387 4.829765 4.447469 1.411093 2.436826 6.483959 6.095058 5.799189 0.000000 4.139459 4.878607 9.308251 9.313142 8.634054 2.860313 4.351792 2.462040 5.213039 5.218133 2.444963 1.408471 7.155234 6.583827 6.591363 1.413038 0.000000 1.408617 1.253246 7.047110 7.462552 6.600036 2.551414 3.061221 1.493524 3.287016 4.162395 3.827156 2.504553 5.254237 4.467149 5.149305 4.321753 3.807436 0.000000 3.941794 2.993517 4.837142 5.772606 4.656929 2.752628 2.180381 3.047692 1.094608 3.439916 3.850309 4.240775 3.417460 2.164315 3.927058 4.857068 5.015420 3.012220 0.000000 5.901606 4.285136 5.772969 4.840375 4.658367 2.729609 2.178669 3.910084 3.439662 1.095087 2.927522 4.911938 3.417735 3.925657 2.167925 4.167995 5.026264 4.527500 4.344735 0.000000 5.830338 5.111017 7.026084 6.609340 6.155576 2.169670 2.663347 3.436676 3.775668 2.841706 1.095298 3.904960 4.805468 4.726163 4.019903 2.173265 3.435485 4.712934 4.214294 2.628166 0.000000 2.328465 3.899673 9.385516 9.687859 8.873801 3.449945 4.747953 2.165803 5.275184 5.833765 3.902713 1.092891 7.429488 6.646284 7.102342 3.433347 2.178633 2.678167 4.837362 5.857304 4.997698 0.000000 6.051309 4.456394 2.432652 3.975833 2.692689 4.724566 3.459882 5.326987 2.187848 3.923191 5.706716 6.643980 2.170255 1.092859 3.447858 6.954819 7.359738 5.050655 2.519915 5.018178 5.676183 7.263212 0.000000 7.479257 5.412536 3.973812 2.431195 2.690929 4.715205 3.462072 5.866669 3.925086 2.191089 5.134242 7.094927 2.169031 3.448514 1.092945 6.497018 7.371368 6.080184 5.019642 2.525199 4.627295 7.982268 4.333104 0.000000 6.081690 6.249568 9.399117 9.088053 8.592442 3.456923 4.667000 3.929650 5.706209 5.127100 2.173770 3.432865 7.190376 6.898425 6.429407 1.095313 2.181303 5.416333 5.778608 4.731648 2.497881 4.345520 7.766543 7.027361 0.000000 4.759602 5.807854 10.389450 10.398100 9.724859 3.955041 5.446014 3.451957 6.278308 6.289391 3.440089 2.174297 8.247055 7.656968 7.669697 2.182603 1.094750 4.675889 6.014644 6.036944 4.343481 2.513822 8.405168 8.425393 2.520689 0.000000 0.995020 2.368995 8.189641 8.877831 7.948097 4.487853 4.934676 3.258938 4.846710 6.016165 5.697055 3.708706 6.754782 5.842533 6.848826 5.962963 5.116733 1.963746 4.337887 6.412411 6.636103 3.258148 6.161930 7.765203 7.037518 5.725793 0.000000 0.9020967 0.2194585 0.1889411 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= 192 192 192 192 192 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= 8001 NPrTT= 42021 LenC2= 7061 LenP2D= 23643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -854.869527631739 -854.314839621662 0.554688010077 -852.685272173622 1.629567448040 -855.075115453312 -2.389843279690 -855.246138819425 -0.171023366113 -855.270669744509 -0.024530925084 -855.280024127419 -0.009354382910 -855.281608535797 -0.001584408379 -855.282342105502 -0.000733569705 -855.282408355768 -0.000066250265 -855.282432960496 -0.000024604728 -855.282452549673 -0.000019589177 -855.282456694519 -0.000004144846 -855.282487183167 -0.000030488648 -855.282487166857 0.000000016310 -855.282487518868 -0.000000352011 -855.282487569925 -0.000000051057 -855.282487650127 -0.000000080202 -855.282487661428 -0.000000011301 -855.282487661621 -0.000000000193 -855.282487661622 -0.000000000001 -855.282487661676 -0.000000000055 -855.282487662 22 8.524427934435e+02 -4.422559865769e+03 1.502900490571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72430666e+00 -4.79952678e-01 -1.12733386e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026112241 0.014253991 -0.010622929 0.068009418 0.011705681 0.021553499 0.041273766 0.009813622 -0.086505009 0.043798309 -0.002173815 0.085831357 -0.069666899 -0.006271002 0.000442266 0.008364024 -0.001545239 0.002316812 -0.008226032 -0.000157389 0.000092456 0.000609988 0.003643475 -0.000249385 -0.001602074 0.000005825 -0.003932838 -0.000421262 -0.001108900 0.004300285 0.003446375 -0.006180511 0.000090775 -0.010247404 0.008760595 -0.000611659 -0.010203275 -0.000184535 -0.000197110 0.011379919 0.001444509 -0.010083179 0.010322177 -0.000428864 0.010268456 -0.005034963 -0.011678990 0.000045235 -0.010732628 -0.000501069 0.000023897 -0.045050095 -0.008552465 -0.014010052 -0.001772506 -0.000133220 -0.002018301 -0.001439827 -0.000133697 0.001601613 0.002389978 -0.001449396 -0.000206381 0.001723313 -0.000872148 -0.000023801 0.000529241 -0.000274035 0.001849123 0.000416906 0.000024423 -0.001953945 -0.001029778 -0.002724809 -0.000053150 -0.003382408 -0.000386870 0.000113443 0.002657975 -0.004895168 0.001938520 0.086505009 0.020285568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.303447802018 -855.303506623215 -0.000058821197 -855.303506790873 -0.000000167658 -855.303506650741 0.000000140132 -855.303506986644 -0.000000335903 -855.303507089993 -0.000000103349 -855.303507093956 -0.000000003962 -855.303507094088 -0.000000000132 -855.303507094157 -0.000000000069 -855.303507094157 0.000000000000 -855.303507094 10 8.513547983657e+02 -4.382714366815e+03 1.483641357925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822642 -18.796867 -18.796755 -18.779157 -14.207639 -10.053350 -9.975062 -9.954891 -9.953704 -9.951347 -9.939271 -9.938659 -9.937312 -9.936856 -9.935998 -9.935145 -9.934874 -9.934674 -1.105631 -1.029035 -0.950163 -0.948073 -0.825561 -0.808684 -0.753855 -0.724405 -0.708002 -0.705864 -0.646993 -0.617450 -0.586738 -0.572069 -0.556796 -0.535155 -0.504908 -0.490912 -0.466851 -0.465045 -0.456014 -0.438476 -0.433088 -0.423788 -0.419935 -0.418858 -0.412409 -0.406540 -0.401190 -0.374449 -0.358554 -0.355778 -0.347641 -0.339800 -0.330802 -0.327283 -0.289351 -0.275604 -0.266393 -0.259297 -0.254437 -0.253601 -0.247133 -0.236301 -0.234701 -0.136952 -0.106985 -0.072141 -0.063787 -0.039686 -0.020515 0.028022 0.056810 0.069981 0.079002 0.086797 0.097578 0.112078 0.116812 0.120094 0.128779 0.139844 0.148219 0.149250 0.152140 0.167284 0.174008 0.187793 0.189977 0.205239 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95261 0.89436 1.18940 1.01702 1.23771 0.42488 0.24389 0.48563 1.13255 0.85912 0.97709 0.86474 1.06684 1.26021 1.04347 0.25382 0.40288 0.36630 1.13276 0.85883 0.99118 0.93057 1.28921 1.02317 0.97335 0.40876 0.34803 0.25423 1.13276 0.85883 0.99106 0.93061 1.24699 1.03866 1.00025 0.38638 0.35677 0.26871 1.15967 0.83046 0.89518 0.64599 1.00648 0.95690 0.94368 0.17718 0.27266 0.08690 1.17437 0.81377 0.75382 0.47389 0.90842 0.91629 0.76704 -0.15636 -0.12627 0.20589 1.17439 0.81383 0.75815 0.46929 0.90483 0.78460 0.89677 -0.13336 0.15659 -0.18225 1.17433 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0.24395 0.47152 0.14011 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.437255 -0.227009 -0.210085 -0.211019 0.024904 0.269147 0.357168 0.076163 -0.339823 -0.371045 -0.377060 -0.325353 0.376154 -0.354451 -0.363641 -0.224754 -0.225987 0.077689 0.251054 0.255940 0.257507 0.282007 0.285399 0.285041 0.239303 0.241632 0.388373 0.00000 -2.95661953e+00 -5.23399114e-01 -6.25560614e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5150 -1.3303 -0.1590 7.6335 -122.8618 -91.8503 -101.3336 0.3747 0.2648 -5.7201 -17.5132 13.4983 4.0149 0.3747 0.2648 -5.7201 -245.8259 26.5866 9.7031 -35.1340 -4.2571 9.7628 9.7117 2.9542 -2.3464 8.1361 -6171.2390 -907.1986 -411.7384 196.3231 -17.1438 6.1582 72.1472 -17.4167 124.2584 -977.6951 -1061.0118 -259.4852 64.2702 -1.4667 17.7886 0 -855.3035071 6.653E-9 9.688E-6 -13.0206723,10.0356639,2.9850083,0.2786078,0.1968918,-4.2527505 C01 [X(C13H9N1O4)] -2.9566195 -0.5233991 -0.0625561 @ 0.000015972 -0.000020839 0.000012754 -0.000001244 -0.000007396 0.000001034 -0.000003105 0.000005659 -0.000004556 -0.000008389 0.000006460 -0.000005415 0.000024125 -0.000002456 0.000005428 0.000016530 0.000000654 0.000000704 -0.000017918 0.000000165 0.000006467 -0.000021692 -0.000019777 0.000007505 0.000019011 -0.000003985 -0.000004460 -0.000005602 -0.000001472 -0.000007645 -0.000000825 -0.000005912 0.000003757 0.000015836 0.000007160 -0.000006006 -0.000009378 0.000002600 0.000011042 -0.000010914 -0.000001746 -0.000004089 0.000015122 0.000004728 -0.000008012 0.000002174 -0.000005667 0.000001695 -0.000001115 -0.000003921 0.000003514 -0.000020571 0.000044340 -0.000011123 0.000000385 -0.000001679 -0.000001590 0.000003204 -0.000000051 0.000002851 0.000002371 -0.000000644 -0.000001280 -0.000004833 -0.000001052 -0.000000280 0.000000413 0.000003113 -0.000000605 -0.000001862 0.000001367 0.000002315 0.000001283 -0.000002153 0.000000424 -0.000000662 -0.000001267 -0.000000117 -0.000008312 0.000003771 -0.000004311 234.14339999999987 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000258156 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2152.inp" -scrdir="/scratch/" chk=000258156-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 000258156 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000072 0.000025 0.016936 0.003736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.659916e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.4147168279 198 468 198 63 63 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 0 234.14339999999987 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316893 0.000000 8.166471 6.220525 0.000000 8.766734 6.607319 2.281268 0.000000 7.844716 5.778636 1.292184 1.292439 0.000000 3.733988 3.021205 6.500553 6.497103 5.790533 0.000000 4.409029 2.937358 5.034285 5.035328 4.296427 1.495777 0.000000 2.405334 2.462100 7.318768 7.532801 6.738049 1.432268 2.588439 0.000000 4.470286 3.007282 4.181077 4.803687 3.777209 2.539775 1.421744 3.229163 0.000000 5.564107 3.800548 4.802756 4.182572 3.777289 2.526123 1.420952 3.721004 2.447512 0.000000 4.845418 4.409950 7.326355 7.100189 6.528283 1.419957 2.494229 2.445921 3.609060 3.076316 0.000000 2.733490 3.666613 8.692020 8.877554 8.107108 2.469977 3.869704 1.420870 4.548534 4.917519 2.810038 0.000000 6.546807 4.548732 2.380067 2.380440 1.481681 4.309023 2.814748 5.280847 2.423800 2.423206 5.088370 6.637408 0.000000 5.630644 3.888449 2.777278 3.653700 2.495343 3.830702 2.459625 4.589327 1.404572 2.830687 4.788367 5.938143 1.412934 0.000000 6.538435 4.531349 3.651325 2.776072 2.493355 3.824519 2.461760 4.951707 2.832500 1.407309 4.402581 6.229452 1.411035 2.468345 0.000000 5.016307 5.174401 8.697444 8.509264 7.931291 2.471287 3.809828 2.834387 4.829765 4.447468 1.411093 2.436825 6.483959 6.095057 5.799188 0.000000 4.139458 4.878607 9.308250 9.313142 8.634054 2.860313 4.351792 2.462040 5.213039 5.218133 2.444963 1.408470 7.155234 6.583826 6.591363 1.413038 0.000000 1.408617 1.253246 7.047109 7.462552 6.600036 2.551414 3.061221 1.493524 3.287016 4.162396 3.827157 2.504554 5.254238 4.467148 5.149304 4.321752 3.807436 0.000000 3.941794 2.993517 4.837142 5.772607 4.656929 2.752628 2.180381 3.047693 1.094609 3.439917 3.850309 4.240775 3.417461 2.164315 3.927059 4.857068 5.015420 3.012219 0.000000 5.901606 4.285136 5.772969 4.840375 4.658366 2.729609 2.178668 3.910084 3.439662 1.095086 2.927522 4.911938 3.417734 3.925656 2.167925 4.167994 5.026264 4.527500 4.344735 0.000000 5.830338 5.111017 7.026084 6.609340 6.155576 2.169670 2.663347 3.436676 3.775668 2.841706 1.095298 3.904960 4.805468 4.726163 4.019903 2.173265 3.435485 4.712934 4.214294 2.628166 0.000000 2.328464 3.899672 9.385515 9.687860 8.873801 3.449945 4.747953 2.165803 5.275184 5.833765 3.902713 1.092891 7.429489 6.646283 7.102341 3.433347 2.178634 2.678167 4.837362 5.857304 4.997698 0.000000 6.051309 4.456393 2.432652 3.975834 2.692690 4.724566 3.459882 5.326987 2.187848 3.923192 5.706716 6.643980 2.170256 1.092859 3.447859 6.954819 7.359737 5.050654 2.519915 5.018177 5.676183 7.263212 0.000000 7.479257 5.412536 3.973812 2.431195 2.690928 4.715204 3.462071 5.866669 3.925085 2.191089 5.134242 7.094927 2.169031 3.448514 1.092945 6.497017 7.371367 6.080183 5.019642 2.525199 4.627295 7.982267 4.333103 0.000000 6.081690 6.249568 9.399117 9.088053 8.592442 3.456923 4.667000 3.929649 5.706209 5.127100 2.173770 3.432865 7.190376 6.898425 6.429407 1.095313 2.181303 5.416333 5.778608 4.731648 2.497881 4.345520 7.766543 7.027361 0.000000 4.759602 5.807855 10.389450 10.398101 9.724859 3.955042 5.446014 3.451958 6.278309 6.289391 3.440089 2.174297 8.247056 7.656968 7.669697 2.182603 1.094751 4.675890 6.014645 6.036944 4.343481 2.513823 8.405168 8.425393 2.520689 0.000000 0.995020 2.368996 8.189640 8.877831 7.948097 4.487853 4.934677 3.258938 4.846711 6.016165 5.697055 3.708707 6.754783 5.842533 6.848825 5.962963 5.116733 1.963746 4.337887 6.412411 6.636103 3.258148 6.161930 7.765203 7.037518 5.725793 0.000000 C13H9NO4 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 0 234.14339999999987 AuxInfo=1/0/N:16,17,11,12,9,10,14,15,7,13,6,8,18,5,1,2,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s7;s7;s6;s8;s5;s9s13;s10s13;s11;s12s16;s1s2s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9020968 0.2194586 0.1889411 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= 8001 NPrTT= 42021 LenC2= 7061 LenP2D= 23643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -854.874101908346 -854.889262281535 -0.015160373188 -852.580093515556 2.309168765979 -855.036157995673 -2.456064480117 -855.212122789884 -0.175964794211 -854.909953191524 0.302169598360 -855.237130611673 -0.327177420149 -855.292004954635 -0.054874342962 -855.300824384376 -0.008819429741 -855.303484826008 -0.002660441631 -855.303538245810 -0.000053419802 -855.303547279593 -0.000009033783 -855.303494404685 0.000052874907 -855.303460418331 0.000033986355 -855.303498333583 -0.000037915252 -855.303500016876 -0.000001683293 -855.303500529730 -0.000000512854 -855.303500639318 -0.000000109588 -855.303500652344 -0.000000013025 -855.303500653611 -0.000000001267 -855.303500653706 -0.000000000096 -855.303500653763 -0.000000000057 -855.303500653761 0.000000000003 -855.303500654 23 8.513549176199e+02 -4.382714585631e+03 1.483641450530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 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= 1.01D-14 1.19D-09 XBig12= 7.72D+02 1.71D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 3.02D+02 4.68D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 9.05D-01 9.40D-02. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 1.00D-03 3.87D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 2.86D-07 4.43D-05. 19 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 3.28D-11 7.74D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 6.84D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.826 -13.908 156.688 9.851 14.754 95.207 516.404 -29.457 344.110 36.030 75.247 215.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.800S 2018-02-22T10:11:18.000+01:00 -18.82264 -18.79686 -18.79675 -18.77915 -14.20764 -10.05335 -9.97506 -9.95489 -9.95370 -9.95135 -9.93927 -9.93866 -9.93731 -9.93686 -9.93600 -9.93514 -9.93487 -9.93467 -1.10563 -1.02903 -0.95016 -0.94807 -0.82556 -0.80868 -0.75386 -0.72440 -0.70800 -0.70586 -0.64699 -0.61745 -0.58674 -0.57207 -0.55680 -0.53515 -0.50491 -0.49091 -0.46685 -0.46504 -0.45601 -0.43848 -0.43309 -0.42379 -0.41993 -0.41886 -0.41241 -0.40654 -0.40119 -0.37445 -0.35855 -0.35578 -0.34764 -0.33980 -0.33080 -0.32728 -0.28935 -0.27561 -0.26639 -0.25930 -0.25444 -0.25360 -0.24713 -0.23630 -0.23470 -0.13695 -0.10698 -0.07214 -0.06379 -0.03969 -0.02051 0.02802 0.05682 0.06998 0.07900 0.08680 0.09758 0.11208 0.11681 0.12010 0.12878 0.13985 0.14822 0.14925 0.15214 0.16729 0.17402 0.18780 0.18998 0.20524 0.21002 0.21696 0.22294 0.24272 0.25262 0.26007 0.26302 0.26826 0.27769 0.29250 0.30769 0.31231 0.31791 0.32518 0.32748 0.32927 0.33821 0.34291 0.35216 0.35365 0.36191 0.37168 0.37769 0.38344 0.38900 0.39302 0.39807 0.41568 0.41904 0.42567 0.43144 0.43830 0.45342 0.46293 0.46712 0.47435 0.47916 0.50691 0.51575 0.54072 0.54239 0.55319 0.56453 0.58759 0.59430 0.59517 0.60758 0.61128 0.61845 0.62886 0.65145 0.65891 0.67537 0.68693 0.70563 0.72435 0.73359 0.73854 0.77290 0.78416 0.80947 0.82233 0.84056 0.85268 0.87011 0.89112 0.90025 0.90704 0.92407 0.93994 0.97112 0.99486 1.00552 1.01907 1.03427 1.04998 1.07814 1.12652 1.15073 1.17887 1.19130 1.20044 1.24165 1.28814 1.36472 1.38848 1.43919 1.46254 1.54442 1.59491 1.71909 1.74663 22.22351 22.40066 22.47210 22.53232 22.54885 22.55103 22.57965 22.62636 22.65168 22.68064 22.69634 22.75341 22.75508 31.34695 41.44704 41.45193 41.53877 41.55770 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.437247 -0.227039 -0.210085 -0.211029 0.024909 0.269063 0.357198 0.076155 -0.339881 -0.370932 -0.377020 -0.325342 0.376216 -0.354580 -0.363620 -0.224733 -0.226011 0.077713 0.251035 0.255944 0.257503 0.282009 0.285431 0.285041 0.239297 0.241639 0.388367 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 O O O O N C C C C C C C C C C C C C -0.048880 -0.227039 -0.210085 -0.211029 0.024909 0.269063 0.357198 0.076155 -0.088847 -0.114988 -0.119517 -0.043334 0.376216 -0.069150 -0.078579 0.014564 0.015628 0.077713 0.00000 2.92292741e+00 -6.46951485e-01 2.39689636e-01 2.67825733e+02 -1.39080352e+01 1.56687666e+02 9.85077865e+00 1.47538584e+01 9.52071946e+01 -9.9485 -4.2860 -0.0008 -0.0006 -0.0004 4.0871 32.2871 39.3553 47.4358 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 32.2703 39.3546 47.4356 70.6312 88.2319 129.5879 145.4737 198.4919 225.0072 240.4318 308.3425 331.1984 385.4824 408.4727 411.7921 445.9186 493.9566 503.5045 538.1191 549.1722 593.0766 601.7442 625.9855 637.4513 670.0939 687.1532 707.1053 736.7258 762.7231 771.2648 791.0458 799.4571 846.9925 859.7462 898.0361 975.0415 983.1393 990.6325 991.4674 998.4961 1004.6522 1013.0134 1050.9837 1093.5972 1108.4486 1117.7937 1159.8879 1180.0701 1183.5314 1222.2973 1262.5981 1288.3403 1297.8537 1308.2967 1355.1851 1372.8652 1389.4125 1413.4472 1429.2428 1466.3988 1494.4804 1572.8472 1590.2176 1602.0557 1607.5750 1641.8210 3135.2839 3147.5899 3149.8751 3151.5354 3164.6452 3183.6543 3184.1179 3186.3041 3526.4790 7.3451 8.8790 8.7691 6.2684 5.3153 5.5431 7.2667 6.6391 6.7485 8.7868 5.0225 6.1205 7.1767 2.9239 3.4162 6.2292 6.5021 5.5240 4.2693 3.5453 1.5499 2.7948 6.4266 7.0747 4.5609 4.1519 5.5425 3.9625 5.2932 2.3727 2.1379 7.9048 1.2426 1.6033 1.4272 1.4231 1.3536 1.4658 4.4066 4.9981 1.3587 3.0452 2.2344 3.1328 1.4387 1.5450 1.7761 1.0670 1.3741 4.9868 1.7958 2.0651 1.3507 2.4089 5.5172 9.7049 9.1827 3.9242 2.2900 2.3188 2.9931 6.8689 7.8243 6.2959 6.4272 8.8221 1.0864 1.0905 1.0909 1.0905 1.0969 1.0947 1.0969 1.0960 1.0642 0.0045 0.0081 0.0116 0.0184 0.0244 0.0548 0.0906 0.1541 0.2013 0.2993 0.2813 0.3956 0.6283 0.2874 0.3413 0.7298 0.9347 0.8251 0.7284 0.6300 0.3212 0.5963 1.4837 1.6938 1.2066 1.1551 1.6328 1.2672 1.8143 0.8316 0.7882 2.9767 0.5252 0.6983 0.6782 0.7971 0.7709 0.8475 2.5522 2.9360 0.8080 1.8412 1.4541 2.2075 1.0415 1.1374 1.4078 0.8755 1.1340 4.3896 1.6867 2.0196 1.3405 2.4293 5.9699 10.7770 10.4444 4.6192 2.7561 2.9378 3.9387 10.0117 11.6576 9.5206 9.7862 14.0112 6.2921 6.3657 6.3774 6.3814 6.4723 6.5373 6.5525 6.5557 7.7975 0.1954 0.3848 0.2511 0.0834 0.7756 0.3196 5.2261 2.5254 2.9900 1.2209 0.2118 2.6886 2.3845 0.2908 8.5162 9.7039 3.3221 3.3964 12.0781 9.3955 80.3263 52.2439 1.7047 0.9295 27.6585 42.9181 22.8725 23.2696 29.2502 38.2399 21.3615 12.9988 0.0834 49.3244 1.4992 19.7282 3.0529 9.2852 129.5039 139.6761 1.8421 6.5431 13.5046 18.5612 8.5759 68.0609 68.6438 0.2167 89.7233 358.1301 7.4650 2.7516 1.5688 69.4973 59.9063 20.8424 35.0991 35.2710 5.0507 30.1443 6.4621 20.5754 2.5208 6.6788 60.5002 248.6257 2.1648 7.8166 12.3477 2.4859 16.5904 0.0194 8.0500 4.5095 50.0747 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.11 0.03 0.36 0.11 -0.01 -0.19 0.04 0.18 -0.12 -0.03 -0.17 0.20 0.00 0.01 0.03 0.00 -0.01 -0.06 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.03 0.11 -0.14 -0.03 -0.12 0.07 0.01 -0.02 -0.12 -0.01 0.01 0.04 0.00 0.00 0.00 0.03 0.12 -0.13 -0.03 -0.12 0.10 0.01 -0.01 -0.11 0.00 0.00 -0.03 0.00 0.01 0.04 0.05 0.19 -0.23 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