Gaussian 09 GINC-KIMIK2065 CBGUSER 000299435 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28996.inp" -scrdir="/scratch/" chk=000299435.chk nprocshared=4 mem=3GB #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 000299435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 6 13 29 14 30 9 11 15 16 10 12 17 18 19 20 21 22 23 24 25 26 27 28 1.4693 1.369 1.4693 1.369 1.2091 1.2091 1.4039 1.4369 1.0382 1.4369 1.0382 1.5246 1.5236 1.1093 1.1118 1.5246 1.5236 1.1118 1.1093 1.1029 1.1056 1.1029 1.1056 1.0969 1.0976 1.0963 1.0969 1.0976 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 13 5 5 14 9 9 9 11 11 15 10 10 10 12 12 17 1 1 1 7 7 19 2 2 2 8 8 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 13 29 29 14 30 30 11 15 16 15 16 16 12 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 117.0082 117.0081 117.7359 111.7672 115.8818 117.7361 111.7673 115.8821 110.866 109.824 109.5955 110.5126 110.321 105.5885 110.866 109.5956 109.8241 110.321 110.5126 105.5885 109.3504 108.8149 100.1951 113.0757 113.5632 110.984 109.3504 108.8147 100.1951 113.0757 113.5633 110.9841 111.8254 110.8196 112.0145 107.0297 107.7454 107.1481 111.8255 110.8196 112.0145 107.0296 107.7454 107.1481 126.0906 107.5665 126.0947 126.0905 107.5666 126.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 13 13 29 29 6 6 29 29 5 5 30 30 11 11 11 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 12 12 12 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 19 20 3 5 8 21 22 4 6 14 30 14 30 1 3 1 3 2 4 2 4 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 26 27 28 26 27 28 26 27 28 77.1981 -46.7552 -163.2212 -3.5306 171.0097 77.1978 -46.7555 -163.2215 -3.5307 171.0099 -71.9918 65.8262 65.8256 -156.3565 160.9961 -24.4639 24.8755 -160.5846 160.9963 -24.4634 24.8751 -160.5847 169.5036 -69.086 58.5371 47.0887 168.4992 -63.8778 -68.4772 52.9332 -179.4437 59.9762 179.304 -61.0927 -178.0104 -58.6825 60.9208 -61.6181 57.7097 177.313 169.5032 -69.0865 58.5367 -68.4777 52.9326 -179.4441 47.0884 168.4986 -63.8781 59.9756 179.3034 -61.0933 -61.6188 57.709 177.3123 -178.0109 -58.6831 60.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5980 LenP2D= 19293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.62D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00441 0.00451 0.00454 0.00667 0.00775 0.00822 0.01204 0.01222 0.01264 0.01375 0.01512 0.02069 0.02101 0.03769 0.03781 0.04856 0.04945 0.04967 0.05056 0.05507 0.05510 0.05524 0.05608 0.05608 0.05768 0.07205 0.08096 0.08119 0.11579 0.11749 0.12000 0.12013 0.13180 0.13780 0.13896 0.15671 0.15960 0.16000 0.16000 0.16000 0.16004 0.16114 0.21505 0.21901 0.21973 0.22082 0.22083 0.22954 0.24625 0.24988 0.25000 0.25000 0.25561 0.28093 0.29847 0.29930 0.30021 0.30669 0.32412 0.32449 0.32675 0.32712 0.33070 0.33073 0.33359 0.33410 0.33948 0.33950 0.34026 0.34046 0.34092 0.34115 0.35822 0.36205 0.38502 0.40018 0.41440 0.41560 0.44890 0.51163 0.52859 0.84641 1.00378 RFO step: Lambda=-6.25722130D-07. 1 2 3 0.00138891 0.00000153 0.00000000 0.00000205 0.00000199 0.00000199 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.81893 2.64175 2.81893 2.64174 2.36463 2.36463 2.61738 2.64213 1.93017 2.64213 1.93017 2.89910 2.92001 2.09037 2.08902 2.89910 2.92001 2.08902 2.09037 2.08872 2.08406 2.08872 2.08406 2.09005 2.08678 2.09096 2.09005 2.08678 2.09096 2.01780 2.01779 2.10394 2.07079 2.07757 2.10394 2.07079 2.07758 1.93844 1.90497 1.90273 1.92303 1.91964 1.87373 1.93844 1.90273 1.90497 1.91964 1.92303 1.87373 1.93958 1.89607 1.81118 1.93848 1.95154 1.92248 1.93959 1.89607 1.81118 1.93848 1.95154 1.92248 1.94157 1.93104 1.94584 1.87915 1.88376 1.87980 1.94157 1.93104 1.94584 1.87915 1.88376 1.87980 2.20483 1.87870 2.19896 2.20483 1.87870 2.19895 1.50162 -0.63610 -2.68148 0.05506 -3.12486 1.50164 -0.63607 -2.68145 0.05509 -3.12495 -1.40268 1.47203 1.47199 -1.93647 3.02708 -0.15267 0.15343 -3.02633 3.02717 -0.15270 0.15348 -3.02639 3.08263 -1.08756 1.06777 0.95903 3.07202 -1.05583 -1.08267 1.03031 -3.09754 1.05168 3.13961 -1.05203 -3.11849 -1.03056 1.06099 -1.05625 1.03167 3.12322 3.08266 -1.08753 1.06780 -1.08265 1.03034 -3.09752 0.95906 3.07205 -1.05581 1.05169 3.13961 -1.05202 -1.05624 1.03168 3.12323 -3.11848 -1.03055 1.06100 -0.00012 0.00024 -0.00012 0.00024 -0.00001 -0.00001 -0.00028 -0.00012 0.00005 -0.00012 0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00015 -0.00015 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00005 -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 -0.00005 -0.00003 0.00008 -0.00005 -0.00004 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00021 -0.00004 0.00021 0.00004 0.00004 -0.00015 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00023 0.00002 0.00000 -0.00010 0.00002 0.00000 -0.00010 -0.00007 0.00005 -0.00003 -0.00002 0.00001 0.00007 -0.00007 -0.00003 0.00005 0.00001 -0.00002 0.00007 -0.00007 0.00008 0.00019 -0.00004 -0.00006 -0.00008 -0.00007 0.00008 0.00019 -0.00004 -0.00006 -0.00008 -0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00003 -0.00022 0.00025 -0.00004 -0.00022 0.00025 -0.00004 -0.00047 -0.00042 -0.00046 -0.00013 -0.00012 -0.00046 -0.00042 -0.00046 -0.00012 -0.00013 0.00042 0.00015 0.00015 -0.00012 -0.00057 -0.00057 -0.00029 -0.00029 -0.00056 -0.00057 -0.00029 -0.00030 -0.00013 -0.00011 -0.00029 -0.00010 -0.00007 -0.00026 -0.00019 -0.00016 -0.00035 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00013 -0.00011 -0.00029 -0.00019 -0.00016 -0.00035 -0.00010 -0.00007 -0.00026 -0.00005 -0.00004 -0.00003 0.00003 0.00004 0.00005 -0.00005 -0.00004 -0.00002 -0.00033 0.00054 -0.00033 0.00054 -0.00011 -0.00011 -0.00036 -0.00013 0.00016 -0.00013 0.00016 0.00015 -0.00003 0.00000 -0.00006 0.00015 -0.00003 -0.00006 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00037 -0.00037 0.00002 -0.00007 -0.00039 0.00002 -0.00007 -0.00039 0.00000 -0.00013 -0.00001 -0.00003 0.00004 0.00013 0.00001 -0.00001 -0.00013 0.00004 -0.00003 0.00013 0.00042 0.00032 -0.00059 0.00011 -0.00011 -0.00017 0.00042 0.00032 -0.00060 0.00011 -0.00011 -0.00017 0.00001 0.00009 -0.00003 0.00000 -0.00008 0.00000 0.00001 0.00009 -0.00003 0.00000 -0.00008 0.00000 0.00009 -0.00045 0.00034 0.00010 -0.00045 0.00035 0.00015 -0.00048 -0.00013 -0.00039 -0.00102 0.00013 -0.00049 -0.00014 -0.00066 -0.00071 0.00297 0.00106 0.00109 -0.00082 -0.00029 -0.00092 0.00155 0.00092 -0.00063 -0.00068 0.00124 0.00119 -0.00138 -0.00061 -0.00083 -0.00125 -0.00049 -0.00070 -0.00133 -0.00057 -0.00078 0.00024 0.00031 0.00035 0.00006 0.00013 0.00017 0.00022 0.00029 0.00033 -0.00138 -0.00062 -0.00083 -0.00133 -0.00057 -0.00079 -0.00125 -0.00049 -0.00071 0.00024 0.00031 0.00035 0.00022 0.00029 0.00033 0.00006 0.00013 0.00017 -0.00038 0.00074 -0.00038 0.00074 -0.00006 -0.00006 -0.00051 -0.00016 0.00016 -0.00016 0.00016 0.00015 -0.00004 0.00003 -0.00008 0.00015 -0.00004 -0.00008 0.00003 0.00005 0.00001 0.00005 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00059 -0.00059 0.00005 -0.00007 -0.00048 0.00004 -0.00007 -0.00048 -0.00007 -0.00008 -0.00004 -0.00005 0.00004 0.00020 -0.00006 -0.00004 -0.00008 0.00004 -0.00005 0.00020 0.00035 0.00040 -0.00040 0.00007 -0.00017 -0.00025 0.00035 0.00039 -0.00040 0.00007 -0.00018 -0.00025 0.00000 0.00004 0.00000 0.00005 -0.00010 0.00003 0.00000 0.00004 0.00000 0.00004 -0.00010 0.00003 -0.00012 -0.00020 0.00030 -0.00012 -0.00019 0.00031 -0.00032 -0.00090 -0.00059 -0.00052 -0.00113 -0.00033 -0.00091 -0.00060 -0.00078 -0.00083 0.00340 0.00121 0.00124 -0.00095 -0.00085 -0.00148 0.00125 0.00063 -0.00118 -0.00125 0.00095 0.00089 -0.00151 -0.00072 -0.00112 -0.00135 -0.00056 -0.00096 -0.00152 -0.00073 -0.00113 0.00019 0.00027 0.00032 0.00001 0.00009 0.00014 0.00025 0.00033 0.00038 -0.00151 -0.00072 -0.00112 -0.00152 -0.00074 -0.00114 -0.00136 -0.00057 -0.00097 0.00019 0.00027 0.00032 0.00025 0.00033 0.00038 0.00001 0.00009 0.00014 2.81855 2.64249 2.81855 2.64249 2.36457 2.36457 2.61688 2.64197 1.93033 2.64197 1.93033 2.89925 2.91996 2.09040 2.08894 2.89925 2.91996 2.08894 2.09040 2.08877 2.08407 2.08877 2.08407 2.09001 2.08675 2.09092 2.09001 2.08675 2.09092 2.01720 2.01720 2.10399 2.07072 2.07710 2.10399 2.07073 2.07710 1.93838 1.90489 1.90270 1.92299 1.91968 1.87393 1.93838 1.90270 1.90489 1.91968 1.92299 1.87393 1.93993 1.89647 1.81077 1.93855 1.95137 1.92223 1.93994 1.89647 1.81077 1.93855 1.95137 1.92223 1.94157 1.93108 1.94584 1.87919 1.88366 1.87982 1.94157 1.93108 1.94584 1.87919 1.88366 1.87982 2.20471 1.87850 2.19926 2.20471 1.87851 2.19926 1.50130 -0.63700 -2.68206 0.05454 -3.12599 1.50131 -0.63698 -2.68205 0.05430 -3.12579 -1.39929 1.47325 1.47323 -1.93742 3.02623 -0.15415 0.15468 -3.02570 3.02599 -0.15395 0.15443 -3.02551 3.08113 -1.08828 1.06665 0.95768 3.07146 -1.05679 -1.08420 1.02958 -3.09867 1.05187 3.13987 -1.05171 -3.11848 -1.03048 1.06113 -1.05601 1.03200 3.12360 3.08115 -1.08825 1.06667 -1.08418 1.02960 -3.09865 0.95770 3.07148 -1.05677 1.05188 3.13988 -1.05170 -1.05600 1.03201 3.12361 -3.11847 -1.03047 1.06114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000051 0.005351 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.167237e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 6 13 29 14 30 9 11 15 16 10 12 17 18 19 20 21 22 23 24 25 26 27 28 1.4917 1.398 1.4917 1.398 1.2513 1.2513 1.3851 1.3982 1.0214 1.3982 1.0214 1.5341 1.5452 1.1062 1.1055 1.5341 1.5452 1.1055 1.1062 1.1053 1.1028 1.1053 1.1028 1.106 1.1043 1.1065 1.106 1.1043 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 9 10 6 6 13 5 5 14 9 9 9 11 11 15 10 10 10 12 12 17 1 1 1 7 7 19 2 2 2 8 8 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 13 29 29 14 30 30 11 15 16 15 16 16 12 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 115.6112 115.6111 120.5471 118.6476 119.0361 120.547 118.6478 119.0365 111.0647 109.1468 109.0186 110.1816 109.9871 107.3567 111.0644 109.0186 109.147 109.987 110.1817 107.3568 111.1299 108.637 103.7727 111.0669 111.8152 110.1498 111.1302 108.6371 103.7728 111.0666 111.8152 110.1498 111.2439 110.6406 111.4886 107.6671 107.9314 107.7044 111.2438 110.6406 111.4886 107.6671 107.9314 107.7044 126.3273 107.6417 125.991 126.3272 107.6418 125.9908 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 13 13 13 9 9 14 14 14 10 10 13 13 29 29 6 6 29 29 5 5 30 30 11 11 11 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 12 12 12 17 17 17 18 18 18 10 10 10 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 19 20 3 5 8 21 22 4 6 14 30 14 30 1 3 1 3 2 4 2 4 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 26 27 28 26 27 28 26 27 86.0363 -36.4456 -153.6373 3.1549 -179.0412 86.0377 -36.444 -153.6358 3.1562 -179.0467 -80.3679 84.3413 84.3391 -110.9517 173.4391 -8.7475 8.7907 -173.3959 173.4443 -8.7491 8.7938 -173.3996 176.622 -62.3127 61.1789 54.9485 176.0138 -60.4946 -62.0327 59.0327 -177.4758 60.2569 179.8862 -60.2768 -178.6761 -59.0469 60.7902 -60.5189 59.1103 178.9474 176.6236 -62.311 61.1803 -62.0313 59.0341 -177.4747 54.95 176.0154 -60.4933 60.2574 179.8866 -60.2764 -60.5183 59.1109 178.948 -178.6755 -59.0463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340102 0.000000 2.299208 4.111317 0.000000 4.111312 2.299206 3.841168 0.000000 2.264123 3.547048 2.360830 2.853554 0.000000 3.547047 2.264122 2.853555 2.360828 1.403892 0.000000 2.442893 6.480968 3.149953 5.182211 4.365261 5.326464 0.000000 6.480958 2.442892 5.182210 3.149940 5.326458 4.365255 6.785479 0.000000 1.469318 6.436262 2.769377 5.272897 3.637758 4.827613 1.524581 7.271463 0.000000 6.436258 1.469317 5.272899 2.769372 4.827612 3.637756 7.271470 1.524581 7.468437 0.000000 3.788619 7.919635 4.431411 6.660725 5.834498 6.815550 1.523620 8.035570 2.510082 8.658819 0.000000 7.919624 3.788617 6.660722 4.431403 6.815544 5.834493 8.035569 1.523619 8.658813 2.510081 9.195336 0.000000 1.369035 4.155963 1.209105 3.395201 1.436869 2.431688 3.085373 5.461671 2.420767 5.350562 4.512452 6.955569 0.000000 4.155962 1.369034 3.395205 1.209106 2.431689 1.436867 5.461680 3.085366 5.350564 2.420764 6.955577 4.512447 3.122437 0.000000 2.596465 6.372754 3.653266 4.747757 4.376972 5.312966 1.109291 6.557114 2.168399 7.031348 2.176335 7.737951 3.333752 5.259331 0.000000 2.763763 5.801984 2.583245 4.775388 4.215593 4.931219 1.111786 5.946899 2.167338 6.543372 2.175782 7.186560 2.883781 4.945820 1.769019 0.000000 5.801976 2.763766 4.775394 2.583231 4.931215 4.215589 5.946903 1.111786 6.543370 2.167338 7.186566 2.175781 4.945816 2.883777 5.612517 5.177002 0.000000 6.372737 2.596462 4.747747 3.653247 5.312953 4.376961 6.557107 1.109290 7.031335 2.168399 7.737944 2.176334 5.259315 3.333739 6.507108 5.612507 1.769019 0.000000 2.102541 6.618565 2.605930 5.814170 3.897547 4.997550 2.204305 7.556082 1.102941 7.744518 2.876277 8.976254 2.611384 5.677762 3.104363 2.504629 6.947563 7.167838 0.000000 1.989051 7.281808 3.784308 5.943793 4.213633 5.525883 2.212322 8.193219 1.105604 8.319180 2.800735 9.569718 3.231462 6.109244 2.583265 3.117655 7.420400 8.030275 1.819945 0.000000 6.618559 2.102538 5.814171 2.605927 4.997547 3.897543 7.556087 2.204304 7.744516 1.102940 8.976260 2.876280 5.677758 2.611381 7.167849 6.947562 2.504626 3.104362 8.148721 8.496857 0.000000 7.281805 1.989050 5.943795 3.784304 5.525883 4.213632 8.193225 2.212321 8.319181 1.105604 9.569724 2.800731 6.109242 3.231460 8.030288 7.420402 3.117655 2.583268 8.496860 9.194297 1.819945 0.000000 4.177029 8.240753 4.476159 7.240812 6.154580 7.107681 2.183421 8.437778 2.781661 9.061478 1.096912 9.629482 4.757662 7.373102 3.100648 2.546672 7.685638 8.007124 2.710205 3.149274 9.486593 9.897060 0.000000 4.600693 8.194104 5.027465 6.909571 6.502600 7.357269 2.171396 7.978362 3.469962 8.768848 1.097612 9.003319 5.199981 7.299307 2.514993 2.507189 7.092757 7.695263 3.865102 3.817968 9.084560 9.698916 1.764422 0.000000 4.077291 8.655437 5.174793 7.224843 6.274053 7.384126 2.185311 8.877673 2.793052 9.421193 1.096320 10.045404 5.050840 7.590771 2.546297 3.102022 7.983995 8.657398 3.284045 2.634145 9.650140 10.363967 1.771494 1.765293 0.000000 8.240752 4.177026 7.240818 4.476158 7.107681 6.154577 8.437789 2.183422 9.061482 2.781656 9.629495 1.096913 7.373102 4.757662 8.007144 7.685643 2.546677 3.100648 9.486598 9.897065 2.710205 3.149261 10.162542 9.428005 10.405184 0.000000 8.194089 4.600692 6.909567 5.027450 7.357260 6.502593 7.978355 2.171396 8.768836 3.469961 9.003313 1.097612 7.299295 5.199973 7.695262 7.092746 2.507185 2.514996 9.084551 9.698905 3.865101 3.817967 9.427986 8.690304 9.885534 1.764421 0.000000 8.655426 4.077290 7.224834 5.174788 7.384121 6.274049 8.877667 2.185311 9.421183 2.793057 10.045397 1.096320 7.590760 5.050837 8.657402 7.983984 3.102022 2.546292 9.650130 10.363959 3.284058 2.634148 10.405162 9.885533 10.928731 1.771494 1.765292 0.000000 2.380942 4.019014 3.212573 2.815123 1.038178 2.032168 4.561714 5.705931 3.849641 5.148076 6.029087 7.126609 2.108253 2.753639 4.354029 4.603035 5.203575 5.871156 4.335129 4.208292 5.096644 5.922061 6.492219 6.688641 6.325638 7.268230 7.691177 7.767252 0.000000 4.019017 2.380944 2.815129 3.212572 2.032168 1.038177 5.705944 4.561715 5.148083 3.849643 7.126620 6.029087 2.753642 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3.168568 1.021400 2.078008 4.575905 6.131883 3.852761 5.364153 6.076238 7.506774 2.093885 2.953714 4.468704 4.511703 5.692119 6.416202 4.334194 4.299189 5.282829 6.074734 6.465775 6.735356 6.441852 7.532235 8.169514 8.101082 0.000000 4.155776 2.364744 3.168606 3.245268 2.078010 1.021400 6.131841 4.575976 5.364205 3.852776 7.506776 6.076297 2.953730 2.093889 6.416095 5.692042 4.511770 4.468824 5.282929 6.074817 4.334185 4.299192 7.532296 8.169464 8.101109 6.465798 6.735440 6.441910 2.787839 0.000000 1.1574672 0.2471896 0.2189797 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 5888 LenP2D= 18929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.554911279090 -723.434549770629 0.120361508462 -723.823274561501 -0.388724790873 -723.877198499778 -0.053923938276 -723.940156803094 -0.062958303316 -723.945863055868 -0.005706252774 -723.946228327595 -0.000365271727 -723.946264165518 -0.000035837923 -723.946266561811 -0.000002396293 -723.946327114905 -0.000060553094 -723.946327203849 -0.000000088943 -723.946327203403 0.000000000446 -723.946327273178 -0.000000069776 -723.946327275915 -0.000000002737 -723.946327276022 -0.000000000107 -723.946327276063 -0.000000000041 -723.946327276081 -0.000000000018 -723.946327276 17 7.211950436287e+02 -3.551469508271e+03 1.177753348459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06360923e-05 -6.54563421e-05 -3.30624221e-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 28 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000744952 -0.013022097 0.012276609 0.000744388 0.013027366 0.012272197 0.017058064 0.055754932 -0.030339490 -0.017055943 -0.055766641 -0.030318571 -0.007189973 -0.017338621 -0.011427724 0.007190723 0.017333828 -0.011433090 0.006623647 0.000914035 -0.004596468 -0.006623463 -0.000916544 -0.004597013 -0.000922472 -0.007768399 0.003036292 0.000921903 0.007769665 0.003033179 -0.002570177 0.000581078 -0.007535043 0.002571235 -0.000584518 -0.007534837 0.000758136 -0.049515397 0.042570520 -0.000762046 0.049531172 0.042550264 -0.002897934 0.000456745 0.002546600 -0.004030807 -0.000796223 0.002362154 0.004030703 0.000797387 0.002362283 0.002897758 -0.000455202 0.002546813 -0.001801690 0.001912750 -0.002249782 -0.003797852 0.004332522 -0.006447729 0.001802184 -0.001913973 -0.002249069 0.003798780 -0.004334894 -0.006445584 -0.001752089 0.005785209 0.001082096 0.001038001 -0.000668434 -0.004624511 -0.004773275 -0.003887690 0.002232381 0.001751827 -0.005784510 0.001084693 -0.001037780 0.000666682 -0.004624935 0.004773135 0.003888681 0.002231328 -0.004350646 0.012148713 0.001115709 0.004350615 -0.012147623 0.001120729 0.055766641 0.014895088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.963241333951 -723.963362727976 -0.000121394025 -723.963362298436 0.000000429541 -723.963451264800 -0.000088966365 -723.963450778587 0.000000486213 -723.963451460125 -0.000000681538 -723.963451461108 -0.000000000983 -723.963451466752 -0.000000005645 -723.963451467123 -0.000000000370 -723.963451467142 -0.000000000019 -723.963451467140 0.000000000002 -723.963451467 11 7.206281383888e+02 -3.517133544753e+03 1.161094064347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802166 -18.802165 -18.752080 -18.752078 -14.067507 -14.067454 -10.050630 -10.050623 -9.952844 -9.952842 -9.896907 -9.896906 -9.889268 -9.889267 -1.020145 -1.008339 -0.942596 -0.930642 -0.920537 -0.780817 -0.717810 -0.709248 -0.647409 -0.623305 -0.576744 -0.556830 -0.539823 -0.535486 -0.518276 -0.486303 -0.474146 -0.424202 -0.419424 -0.409520 -0.408187 -0.395215 -0.393486 -0.372224 -0.367820 -0.364204 -0.360991 -0.335414 -0.333560 -0.312948 -0.312324 -0.307272 -0.307118 -0.289383 -0.289368 -0.250430 -0.248680 -0.247283 -0.241756 -0.234832 -0.231110 -0.015032 -0.013576 0.028425 0.049816 0.073571 0.076189 0.099837 0.100825 0.105646 0.110795 0.118766 0.119436 0.129416 0.136037 0.152263 0.165040 0.170212 0.170701 0.176290 0.176571 0.177470 0.192183 0.194766 0.205928 0.206690 0.213928 0.222985 0.235808 0.240558 0.261611 0.265145 0.271708 0.273271 0.275055 0.276778 0.294966 0.299475 0.310501 0.315472 0.324435 0.331715 0.347756 0.349715 0.353135 0.353392 0.364687 0.398877 0.408934 0.414769 0.418888 0.446420 0.466230 0.476940 0.486582 0.497535 0.522060 0.560704 0.578935 0.581626 0.610510 0.613717 0.630133 0.688966 0.760227 0.776501 0.778245 0.785083 0.805196 0.819743 0.830711 0.845810 0.849672 0.865297 0.872752 0.896623 0.901839 0.904176 0.948110 0.950485 0.983566 0.990792 1.022203 1.022898 1.045635 1.045747 1.081413 1.081918 1.096574 1.113303 1.125499 1.146767 1.165139 1.188193 1.194669 1.245874 1.308441 1.350077 1.402588 1.430748 1.634401 1.688736 1.714662 1.716023 22.335572 22.368367 22.480841 22.484413 22.587587 22.588005 22.646521 22.647406 31.414717 31.471284 41.508962 41.509560 41.521413 41.543656 29.116236 29.116261 29.117381 29.117706 22.047759 22.046598 15.958845 15.959678 15.959188 15.959362 15.958041 15.958070 15.957854 15.957886 2.319947 2.461418 2.440705 2.800134 2.588589 2.027596 1.465693 1.505189 1.657443 1.651477 1.751806 1.644139 1.414755 1.448193 1.496972 1.671587 1.712976 1.209372 1.234378 1.449715 1.610296 1.897461 2.161405 1.287575 1.261281 1.567602 1.466383 1.389797 1.379609 1.240801 1.210699 1.813354 1.764900 1.256117 1.288448 2.247276 2.307218 2.056352 2.209597 2.425867 2.289086 2.442141 2.481354 2.393278 1.935004 1.490968 1.559889 1.303841 1.299672 1.301934 1.264032 1.032931 1.072693 2.056809 1.763949 1.527347 1.373608 1.428412 1.216241 1.618917 1.036512 1.552544 1.517926 1.668527 1.083368 1.024756 1.398357 1.584759 1.575837 1.875066 1.626539 1.355585 1.389860 1.635478 1.256463 1.657826 1.876449 2.101672 1.244737 1.426318 2.003209 1.715188 1.252956 1.549124 1.303828 1.687101 2.001119 2.246490 2.025333 2.641552 2.377452 2.352238 2.404990 2.558630 2.919469 2.627992 1.852963 2.473392 2.943511 2.036339 2.120608 2.128626 2.145019 2.721099 2.518558 2.765859 2.693873 2.602095 2.587032 2.826090 2.863254 2.869010 2.871936 2.680150 2.842963 2.844927 2.876806 2.842622 2.808532 3.070383 2.752751 2.946526 2.903526 2.796345 2.509083 2.498817 2.585340 2.591360 2.753434 2.554694 2.890346 2.678224 2.930020 2.736467 2.831540 2.981861 2.885415 2.908341 3.699275 3.475958 5.077441 5.167807 5.097420 5.174550 57.396809 57.394718 57.409778 57.410152 57.397303 57.397174 57.375740 57.375720 80.096348 80.048024 105.849357 105.846812 105.844296 105.845336 7.206281383888D+02 PT1128.600S 2018-04-20T00:21:18.000+02:00 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 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.266675 -0.266675 -0.231206 -0.231208 -0.349048 -0.349049 -0.357290 -0.357290 -0.277553 -0.277554 -0.696597 -0.696598 0.281397 0.281398 0.217518 0.246222 0.246222 0.217519 0.226661 0.218555 0.226661 0.218555 0.217266 0.227964 0.213409 0.217265 0.227964 0.213409 0.329379 0.329379 0.00000 -14.06745 -10.05063 -10.05062 -9.95284 -9.95284 -9.89691 -9.89691 -9.88927 -9.88927 -1.02014 -1.00834 -0.94260 -0.93064 -0.92054 -0.78082 -0.71781 -0.70925 -0.64741 -0.62331 -0.57674 -0.55683 -0.53982 -0.53549 -0.51828 -0.48630 -0.47415 -0.42420 -0.41942 -0.40952 -0.40819 -0.39522 -0.39349 -0.37222 -0.36782 -0.36420 -0.36099 -0.33541 -0.33356 -0.31295 -0.31232 -0.30727 -0.30712 -0.28938 -0.28937 -0.25043 -0.24868 -0.24728 -0.24176 -0.23483 -0.23111 -0.01503 -0.01358 0.02843 0.04982 0.07357 0.07619 0.09984 0.10082 0.10565 0.11080 0.11877 0.11944 0.12942 0.13604 0.15226 0.16504 0.17021 0.17070 0.17629 0.17657 0.17747 0.19218 0.19477 0.20593 0.20669 0.21393 0.22298 0.23581 0.24056 0.26161 0.26514 0.27171 0.27327 0.27505 0.27678 0.29497 0.29948 0.31050 0.31547 0.32443 0.33171 0.34776 0.34972 0.35313 0.35339 0.36469 0.39888 0.40893 0.41477 0.41889 0.44642 0.46623 0.47694 0.48658 0.49753 0.52206 0.56070 0.57893 0.58163 0.61051 0.61372 0.63013 0.68897 0.76023 0.77650 0.77824 0.78508 0.80520 0.81974 0.83071 0.84581 0.84967 0.86530 0.87275 0.89662 0.90184 0.90418 0.94811 0.95049 0.98357 0.99079 1.02220 1.02290 1.04564 1.04575 1.08141 1.08192 1.09657 1.11330 1.12550 1.14677 1.16514 1.18819 1.19467 1.24587 1.30844 1.35008 1.40259 1.43075 1.63440 1.68874 1.71466 1.71602 22.33557 22.36837 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85936 0.94726 0.89080 0.99212 1.22630 1.20731 0.18637 0.43160 0.42130 1.13236 0.85936 0.94726 0.89080 0.99210 1.22627 1.20736 0.18635 0.43158 0.42134 1.13253 0.85918 0.97575 0.84636 1.25773 1.04357 1.08141 0.43068 0.30004 0.33171 1.13253 0.85918 0.97575 0.84636 1.25774 1.04355 1.08142 0.43068 0.29998 0.33177 1.15908 0.83131 0.81957 0.70077 0.87378 1.10562 1.13250 0.10421 0.29449 0.33603 1.15908 0.83131 0.81957 0.70077 0.87378 1.10555 1.13258 0.10421 0.29440 0.33611 1.17428 0.81431 0.72802 0.59814 0.90422 0.90753 0.85465 0.15224 0.16038 0.06502 1.17428 0.81431 0.72802 0.59814 0.90422 0.90755 0.85464 0.15224 0.16040 0.06501 1.17447 0.81415 0.75146 0.61105 0.79331 0.94156 0.83463 0.10320 0.15619 0.08280 1.17447 0.81415 0.75146 0.61105 0.79330 0.94152 0.83468 0.10319 0.15620 0.08280 1.17425 0.81441 0.72381 0.68748 0.88516 0.91779 0.90089 0.16528 0.21685 0.19258 1.17425 0.81441 0.72381 0.68748 0.88516 0.91778 0.90090 0.16528 0.21682 0.19261 1.17454 0.81435 0.80543 0.12514 0.81823 0.82456 0.81860 0.08116 0.11251 0.10674 1.17454 0.81435 0.80543 0.12514 0.81823 0.82459 0.81856 0.08115 0.11248 0.10677 0.51215 0.27487 0.51129 0.25031 0.51129 0.25031 0.51215 0.27487 0.51004 0.26073 0.51577 0.26751 0.51004 0.26073 0.51577 0.26751 0.50990 0.27328 0.51019 0.26312 0.51044 0.28192 0.50990 0.27328 0.51019 0.26312 0.51044 0.28192 0.48602 0.17000 0.48602 0.17000 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 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.294785 -0.294784 -0.258944 -0.258946 -0.357351 -0.357353 -0.358809 -0.358810 -0.262805 -0.262807 -0.678494 -0.678493 0.318747 0.318750 0.212972 0.238405 0.238404 0.212972 0.229224 0.216720 0.229224 0.216720 0.216815 0.226693 0.207635 0.216816 0.226693 0.207635 0.343977 0.343977 0.00000 3.61729658e-05 4.25317787e-06 3.90910401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 0.9936 0.9936 -64.1001 -88.7591 -77.3572 1.8592 0.0003 0.0021 12.6387 -12.0203 -0.6184 1.8592 0.0003 0.0021 0.0081 -0.0370 -70.4035 0.0032 -0.0142 -40.3529 0.0022 -0.0102 -24.1562 -0.8027 -4903.3503 -300.5011 -1021.0176 18.6254 -0.0459 50.2290 -0.0770 -0.0779 -0.0899 -940.1938 -1093.3530 -205.2890 -0.0394 -0.0186 29.0379 0 -723.9634515 2.843E-9 9.655E-5 9.3965342,-8.9367704,-0.4597638,1.3822613,0.0002119,0.0015708 C01 [X(C8H16N2O4)] 0.0000362 0.0000043 0.3909104 @ -0.000354627 -0.000140628 0.000050116 0.000354089 0.000143469 0.000047059 -0.000059300 0.000009090 0.000006265 0.000057725 -0.000005659 0.000002007 0.000135471 0.000232554 -0.000051067 -0.000136602 -0.000229270 -0.000052735 0.000027308 -0.000022943 -0.000062800 -0.000026933 0.000022742 -0.000062641 0.000182232 0.000025774 0.000023124 -0.000182726 -0.000025138 0.000022908 -0.000014579 0.000002013 -0.000005083 0.000014544 -0.000002052 -0.000005122 0.000376356 0.000055284 -0.000050794 -0.000372731 -0.000065388 -0.000040379 -0.000016762 -0.000001930 0.000010081 -0.000023769 0.000021574 0.000010615 0.000023691 -0.000021628 0.000010577 0.000016739 0.000001963 0.000010088 -0.000025668 0.000011843 -0.000003250 0.000011287 -0.000001013 0.000025356 0.000025491 -0.000011896 -0.000003125 -0.000011375 0.000001171 0.000025332 -0.000003590 -0.000017335 0.000010056 0.000000686 0.000009765 0.000018240 0.000019397 0.000014349 -0.000003871 0.000003613 0.000017375 0.000010043 -0.000000646 -0.000009745 0.000018219 -0.000019407 -0.000014318 -0.000003878 0.000005212 -0.000047994 0.000022295 -0.000005127 0.000047969 0.000022367 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000299435 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12238.inp" -scrdir="/scratch/" chk=000299435-Freq.chk nprocshared=4 mem=3GB #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 000299435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000378 0.000096 0.014242 0.006726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.4478578912 172 400 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593417 0.000000 2.364862 4.324864 0.000000 4.324797 2.364861 3.740986 0.000000 2.256948 3.568551 2.361538 2.848110 0.000000 3.568546 2.256948 2.848113 2.361536 1.385058 0.000000 2.495738 7.002315 3.403171 5.333085 4.379593 5.451498 0.000000 7.002438 2.495744 5.333314 3.403206 5.451596 4.379651 7.661585 0.000000 1.491714 6.712102 2.805095 5.390758 3.640379 4.843231 1.534135 7.780587 0.000000 6.712104 1.491713 5.390874 2.805090 4.843237 3.640378 7.780461 1.534136 7.737135 0.000000 3.863086 8.384717 4.553067 6.774771 5.847486 6.896673 1.545201 8.826616 2.538754 9.110529 0.000000 8.384808 3.863086 6.774999 4.553069 6.896740 5.847521 8.826586 1.545200 9.110628 2.538750 9.923854 0.000000 1.397952 4.344127 1.251309 3.430986 1.398155 2.416959 3.225645 5.758124 2.445875 5.507206 4.601956 7.200193 0.000000 4.344087 1.397951 3.430978 1.251311 2.416957 1.398154 5.757945 3.225664 5.507138 2.445873 7.200031 4.601956 3.207759 0.000000 2.699191 7.177645 4.067647 5.261910 4.499237 5.623705 1.106177 7.917047 2.165735 7.900492 2.188758 9.021381 3.605298 5.848435 0.000000 2.753101 6.275870 2.906769 4.637762 4.143601 4.995835 1.105460 6.691362 2.163546 6.936726 2.185729 7.811472 2.991496 5.103746 1.781927 0.000000 6.276010 2.753096 4.637979 2.906825 4.995955 4.143665 6.691370 1.105460 6.936851 2.163546 7.811493 2.185728 5.103939 2.991514 6.955662 5.687416 0.000000 7.177861 2.699214 5.262223 4.067710 5.623864 4.499341 7.917159 1.106178 7.900733 2.165739 9.021541 2.188759 5.848687 3.605344 8.305069 6.955748 1.781927 0.000000 2.121490 6.717522 2.470513 5.714932 3.893963 4.933144 2.189593 7.692047 1.105303 7.776233 2.818729 9.058369 2.561364 5.658726 3.093524 2.509702 6.877394 7.662647 0.000000 2.055425 7.592326 3.789747 6.256750 4.285463 5.587735 2.197111 8.809613 1.102838 8.674974 2.819715 10.151964 3.273967 6.362557 2.531332 3.096444 7.988860 8.935853 1.810458 0.000000 6.717452 2.121490 5.714989 2.470487 4.933107 3.893937 7.691830 2.189590 7.776142 1.105303 9.058162 2.818706 5.658741 2.561354 7.662313 6.877196 2.509708 3.093525 7.964849 8.679203 0.000000 7.592316 2.055426 6.256870 3.789732 5.587718 4.285448 8.809490 2.197111 8.674977 1.102839 10.151878 2.819720 6.362611 3.273962 8.935605 7.988739 3.096444 2.531327 8.679308 9.585629 1.810458 0.000000 4.207225 8.467021 4.423971 7.102220 6.084962 7.040229 2.202131 8.813173 2.807961 9.216123 1.106008 9.934488 4.735519 7.391897 3.114207 2.547138 7.817730 8.880428 2.636337 3.189389 9.289732 10.231421 0.000000 4.679657 8.785027 5.242543 7.034189 6.520634 7.490672 2.193184 8.977078 3.500828 9.352967 1.104277 9.939812 5.332860 7.609163 2.531103 2.528177 7.913834 9.250988 3.825873 3.831211 9.225011 10.427384 1.784377 0.000000 4.176593 9.164525 5.267131 7.533193 6.339261 7.506647 2.205577 9.786077 2.812042 9.971279 1.106487 10.921365 5.151798 7.933002 2.556094 3.114400 8.793112 9.982320 3.199939 2.642622 9.894424 10.996304 1.789166 1.785188 0.000000 8.467028 4.207217 7.102374 4.423941 7.040243 6.084961 8.813036 2.202130 9.216117 2.807959 9.934362 1.106009 7.391993 4.735497 8.880160 7.817620 2.547132 3.114208 9.289832 10.231391 2.636312 3.189404 10.058131 9.871220 10.914263 0.000000 8.785190 4.679661 7.034474 5.242567 7.490787 6.520697 8.977135 2.193183 9.353146 3.500826 9.939904 1.104277 7.609385 5.332872 9.250919 7.913896 2.528180 2.531101 9.225295 10.427551 3.825855 3.831213 9.871437 9.890987 10.982300 1.784377 0.000000 9.164608 4.176599 7.533430 5.267122 7.506700 6.339290 9.786047 2.205578 9.971383 2.812035 10.921377 1.106487 7.933158 5.151798 9.982146 8.793090 3.114400 2.556100 9.894649 10.996396 3.199906 2.642624 10.914413 10.982216 11.903283 1.789167 1.785188 0.000000 2.364732 4.155747 3.245265 3.168568 1.021400 2.078008 4.575905 6.131883 3.852761 5.364153 6.076238 7.506773 2.093885 2.953713 4.468704 4.511702 5.692119 6.416201 4.334194 4.299189 5.282829 6.074734 6.465775 6.735356 6.441851 7.532236 8.169514 8.101082 0.000000 4.155777 2.364744 3.168606 3.245269 2.078009 1.021400 6.131842 4.575977 5.364205 3.852776 7.506776 6.076297 2.953730 2.093888 6.416095 5.692042 4.511770 4.468824 5.282929 6.074817 4.334185 4.299192 7.532296 8.169465 8.101109 6.465799 6.735441 6.441911 2.787839 0.000000 C8H16N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1574669 0.2471896 0.2189797 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= 6786 NPrTT= 34272 LenC2= 5888 LenP2D= 18929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.563474907857 -723.323620439632 0.239854468226 -723.822412125312 -0.498791685680 -723.924261352220 -0.101849226908 -723.952954436382 -0.028693084162 -723.962971048352 -0.010016611970 -723.963306967259 -0.000335918907 -723.963331963889 -0.000024996630 -723.963334322724 -0.000002358835 -723.963442949448 -0.000108626724 -723.963442948934 0.000000000514 -723.963443062385 -0.000000113450 -723.963443112352 -0.000000049967 -723.963443115999 -0.000000003648 -723.963443116040 -0.000000000040 -723.963443116043 -0.000000000003 -723.963443116 16 7.206281619285e+02 -3.517133521103e+03 1.161094058167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282533. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.26D+02 3.89D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 7.38D+01 3.14D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.70D-01 6.66D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 5.19D-05 8.84D-04. 47 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 1.07D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 1.90D-12 1.48D-07. 1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 3.28D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.617 0.000 106.155 4.079 0.000 93.375 197.060 -0.002 172.225 17.751 -0.001 173.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.600S 2018-04-20T00:25:51.000+02:00 -18.80217 -18.80217 -18.75208 -18.75208 -14.06751 -14.06745 -10.05063 -10.05062 -9.95284 -9.95284 -9.89691 -9.89691 -9.88927 -9.88927 -1.02014 -1.00834 -0.94260 -0.93064 -0.92054 -0.78082 -0.71781 -0.70925 -0.64741 -0.62331 -0.57674 -0.55683 -0.53982 -0.53549 -0.51828 -0.48630 -0.47415 -0.42420 -0.41942 -0.40952 -0.40819 -0.39521 -0.39349 -0.37222 -0.36782 -0.36420 -0.36099 -0.33541 -0.33356 -0.31295 -0.31232 -0.30727 -0.30712 -0.28938 -0.28937 -0.25043 -0.24868 -0.24728 -0.24176 -0.23483 -0.23111 -0.01503 -0.01358 0.02843 0.04982 0.07357 0.07619 0.09984 0.10083 0.10565 0.11079 0.11876 0.11943 0.12942 0.13604 0.15226 0.16504 0.17021 0.17070 0.17629 0.17657 0.17747 0.19218 0.19477 0.20593 0.20669 0.21393 0.22298 0.23580 0.24056 0.26161 0.26515 0.27171 0.27327 0.27506 0.27678 0.29497 0.29948 0.31050 0.31547 0.32444 0.33172 0.34776 0.34972 0.35314 0.35339 0.36469 0.39888 0.40893 0.41477 0.41889 0.44642 0.46623 0.47694 0.48658 0.49754 0.52207 0.56071 0.57894 0.58162 0.61051 0.61372 0.63014 0.68897 0.76022 0.77650 0.77824 0.78508 0.80519 0.81974 0.83071 0.84581 0.84967 0.86530 0.87275 0.89662 0.90184 0.90418 0.94811 0.95049 0.98356 0.99079 1.02220 1.02290 1.04564 1.04575 1.08141 1.08192 1.09657 1.11330 1.12550 1.14677 1.16514 1.18819 1.19467 1.24587 1.30844 1.35008 1.40259 1.43075 1.63441 1.68874 1.71466 1.71602 22.33557 22.36837 22.48084 22.48441 22.58759 22.58800 22.64652 22.64741 31.41472 31.47128 41.50896 41.50956 41.52141 41.54366 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 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.294792 -0.294791 -0.258954 -0.258957 -0.357351 -0.357352 -0.358796 -0.358796 -0.262791 -0.262792 -0.678514 -0.678513 0.318764 0.318766 0.212969 0.238402 0.238400 0.212968 0.229220 0.216715 0.229221 0.216715 0.216819 0.226696 0.207639 0.216819 0.226695 0.207639 0.343977 0.343976 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 O O O O N N C C C C C C C C -0.294792 -0.294791 -0.258954 -0.258957 -0.013374 -0.013376 0.092574 0.092572 0.183144 0.183143 -0.027361 -0.027360 0.318764 0.318766 0.00000 4.66784622e-05 -3.90908188e-01 -7.95301288e-05 1.48617260e+02 -3.66249598e-04 1.06155326e+02 4.07922910e+00 -1.60128908e-04 9.33751548e+01 -6.1611 -3.1012 0.0006 0.0008 0.0008 5.1943 18.4338 33.7754 43.8100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4131 33.7530 43.6376 61.4396 64.9410 73.9125 85.4332 92.2388 92.6928 220.4474 224.2862 227.1013 251.5798 267.3947 269.2030 280.3558 311.0709 317.0264 402.0737 468.2964 502.0484 584.7140 605.8981 659.9943 667.5071 699.5413 717.6468 760.1953 760.2571 872.5398 876.4066 884.5668 886.1539 919.4706 920.5891 977.7960 1004.9388 1046.7981 1046.7993 1120.1940 1121.3036 1157.9025 1162.4060 1167.8031 1169.1773 1248.5489 1248.5696 1292.9949 1293.0060 1307.6082 1308.6799 1309.4077 1370.2420 1370.5371 1394.5442 1394.5654 1452.3599 1453.9835 1465.7215 1467.6179 1476.3092 1476.5073 1480.8023 1480.8280 1487.4045 1487.4458 1667.2090 1690.0626 2978.1429 2978.2232 3002.6651 3002.6913 3020.3111 3020.5033 3049.8542 3049.8620 3074.9752 3075.0008 3083.6108 3083.6201 3102.4332 3102.4769 3546.1943 3552.8383 3.9871 3.2047 5.0019 3.6748 2.5308 2.2880 5.4668 3.0704 4.4644 2.4207 1.1599 1.3755 2.9896 2.9356 3.0732 4.5650 4.6293 4.8081 5.3751 1.2483 4.9632 1.3669 4.4816 4.0182 5.7144 9.3337 7.1998 1.1042 1.1055 2.4361 2.0881 1.2604 1.3377 3.2024 3.2129 6.2066 7.2363 3.0023 3.0192 2.2509 2.2496 2.3041 1.8387 2.1843 5.2929 1.2236 1.2225 1.1011 1.0998 1.9093 1.3114 1.5339 1.3308 1.3333 1.2027 1.2028 1.1318 1.1202 1.4414 1.7186 1.0556 1.0541 1.0418 1.0418 1.0830 1.0831 9.9534 8.6259 1.0360 1.0360 1.0605 1.0605 1.0580 1.0581 1.1007 1.1007 1.1020 1.1020 1.0989 1.0989 1.1082 1.1082 1.0798 1.0773 0.0008 0.0022 0.0056 0.0082 0.0063 0.0074 0.0235 0.0154 0.0226 0.0693 0.0344 0.0418 0.1115 0.1237 0.1312 0.2114 0.2639 0.2847 0.5120 0.1613 0.7371 0.2753 0.9694 1.0312 1.5002 2.6911 2.1847 0.3760 0.3765 1.0927 0.9450 0.5811 0.6189 1.5951 1.6043 3.4962 4.3057 1.9383 1.9492 1.6641 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