Gaussian 09 GINC-KIMIK2019 CBGUSER 000100886 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32712.inp" -scrdir="/scratch/" chk=000100886.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 2 22 3 5 9 4 10 11 6 12 13 14 15 7 16 8 17 18 19 20 21 1.4266 0.9725 1.5329 1.5229 1.0955 1.5038 1.0976 1.0964 1.3413 1.0873 1.0943 1.0955 1.0957 1.4999 1.087 1.5207 1.0959 1.0967 1.0954 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 2 4 4 10 3 3 6 2 2 2 13 13 14 4 4 7 6 6 6 8 8 17 7 7 7 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 3 5 9 5 9 9 4 10 11 10 11 11 6 12 12 13 14 15 14 15 15 7 16 16 8 17 18 17 18 18 19 20 21 20 21 21 107.9993 109.9406 107.2978 107.8224 110.9987 110.7832 109.884 111.9156 109.6531 109.7046 109.7018 108.5666 107.1774 123.8473 116.827 119.3137 111.2214 110.373 111.2751 108.5347 108.6411 106.6441 123.7673 119.5798 116.6431 111.3635 109.0687 110.3483 110.0358 109.3422 106.5667 111.3386 110.1547 111.1897 107.9249 108.1482 107.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 2 2 10 10 11 11 3 3 12 12 4 4 4 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 5 9 4 10 11 4 10 11 4 10 11 13 14 15 13 14 15 13 14 15 6 12 6 12 6 12 7 16 7 16 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 57.5209 -63.2924 178.3933 59.7873 -62.1871 -179.6393 178.3459 56.3715 -61.0807 -59.2868 178.7388 61.2866 -178.6831 -58.1552 60.0405 61.1748 -178.2974 -60.1017 -61.713 58.8148 177.0105 -122.3682 58.9012 -0.4217 -179.1523 116.3987 -62.3319 -179.649 1.5298 -0.9481 -179.7693 -90.0026 148.3657 31.6244 88.8504 -32.7813 -149.5226 61.298 -179.0086 -59.3722 -177.6341 -57.9407 61.6957 -60.912 58.7814 178.4178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2810 LenP2D= 9935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00193 0.00271 0.00445 0.00494 0.00934 0.01610 0.01629 0.02918 0.04074 0.04245 0.04433 0.05291 0.05385 0.05499 0.05601 0.05613 0.05648 0.05711 0.07586 0.08773 0.09434 0.12516 0.12952 0.15358 0.15743 0.15966 0.15992 0.16010 0.16041 0.16139 0.16267 0.16619 0.17283 0.19508 0.21418 0.21606 0.22111 0.22164 0.28692 0.29252 0.30989 0.32185 0.32621 0.33888 0.34028 0.34082 0.34104 0.34168 0.34203 0.34223 0.34249 0.34350 0.34399 0.34770 0.35136 0.35342 0.39891 0.52316 0.57392 RFO step: Lambda=-1.24467136D-08. 1 2 3 0.00178155 0.00000197 0.00000000 0.00000189 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.79286 1.87372 2.93196 2.91036 2.08973 2.86071 2.09862 2.09936 2.56669 2.08184 2.09082 2.08503 2.09234 2.86297 2.08486 2.93126 2.09772 2.09172 2.08744 2.08945 2.09069 1.89514 1.94881 1.93342 1.79680 1.95695 1.90591 1.91507 1.98291 1.90778 1.87210 1.91908 1.92054 1.85670 2.18388 2.02466 2.07465 1.94064 1.91927 1.93591 1.89376 1.88434 1.88845 2.18694 2.07401 2.02214 1.96182 1.91297 1.91350 1.89579 1.91473 1.86231 1.93214 1.93830 1.93716 1.89015 1.88221 1.88186 0.84450 -1.35005 2.88700 0.96240 -1.18815 3.08881 -3.13926 0.99338 -1.01285 -1.01294 3.11969 1.11346 -3.00204 -0.90417 1.18405 1.09116 -3.09415 -1.00594 -1.02991 1.06797 -3.12701 -2.23949 0.89918 -0.09513 3.04354 1.94445 -1.20007 3.13759 0.01230 -0.00100 -3.12629 -2.09415 2.07903 0.04035 1.03157 -1.07843 -3.11712 1.07153 -3.11130 -1.01807 -3.09180 -0.99146 1.10178 -1.06227 1.03808 3.13132 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 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 0.00003 -0.00017 -0.00001 0.00005 0.00006 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00012 0.00003 0.00001 0.00002 0.00000 0.00002 0.00017 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00007 -0.00003 -0.00010 0.00008 -0.00001 -0.00004 -0.00006 0.00011 -0.00010 -0.00003 -0.00003 0.00005 0.00008 0.00003 -0.00001 0.00001 0.00000 0.00010 -0.00009 -0.00003 0.00001 0.00005 -0.00004 0.00006 0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00298 -0.00302 -0.00300 -0.00139 -0.00131 -0.00131 -0.00136 -0.00127 -0.00127 -0.00139 -0.00130 -0.00130 -0.00003 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00002 -0.00004 -0.00004 -0.00207 -0.00198 -0.00206 -0.00197 -0.00209 -0.00200 0.00019 0.00007 0.00010 -0.00002 -0.00060 -0.00061 -0.00049 -0.00049 -0.00049 -0.00037 0.00019 0.00021 0.00020 0.00014 0.00016 0.00015 0.00012 0.00014 0.00013 -0.00008 -0.00003 0.00008 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00003 -0.00002 -0.00067 -0.00069 -0.00063 0.00011 0.00010 0.00012 0.00012 0.00012 0.00014 0.00005 0.00004 0.00006 0.00030 0.00028 0.00029 0.00024 0.00022 0.00023 0.00029 0.00027 0.00028 0.00023 0.00014 0.00022 0.00013 0.00018 0.00009 -0.00008 -0.00004 0.00001 0.00005 0.00013 0.00011 0.00016 0.00010 0.00007 0.00013 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00003 -0.00004 -0.00004 -0.00008 0.00000 -0.00009 0.00000 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00011 0.00003 0.00002 0.00002 0.00000 0.00002 0.00010 0.00006 0.00000 0.00003 0.00001 -0.00003 -0.00007 0.00000 0.00005 0.00002 -0.00008 0.00006 -0.00005 -0.00004 -0.00006 0.00009 -0.00012 -0.00003 -0.00003 0.00005 0.00010 0.00004 -0.00004 0.00002 0.00002 0.00011 -0.00013 -0.00006 0.00004 0.00009 -0.00005 0.00009 0.00001 0.00004 -0.00005 -0.00007 -0.00003 -0.00365 -0.00370 -0.00364 -0.00129 -0.00121 -0.00119 -0.00123 -0.00116 -0.00114 -0.00134 -0.00127 -0.00125 0.00027 0.00023 0.00025 0.00019 0.00015 0.00016 0.00027 0.00023 0.00025 -0.00184 -0.00184 -0.00184 -0.00184 -0.00191 -0.00191 0.00011 0.00003 0.00011 0.00003 -0.00047 -0.00050 -0.00033 -0.00039 -0.00042 -0.00024 0.00015 0.00016 0.00016 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 2.79278 1.87372 2.93187 2.91037 2.08979 2.86075 2.09865 2.09936 2.56668 2.08186 2.09083 2.08502 2.09231 2.86301 2.08487 2.93115 2.09775 2.09174 2.08747 2.08945 2.09071 1.89524 1.94887 1.93343 1.79683 1.95695 1.90588 1.91500 1.98291 1.90783 1.87212 1.91900 1.92060 1.85665 2.18384 2.02460 2.07474 1.94052 1.91924 1.93588 1.89381 1.88444 1.88850 2.18690 2.07402 2.02216 1.96193 1.91284 1.91343 1.89582 1.91482 1.86226 1.93222 1.93832 1.93720 1.89011 1.88213 1.88183 0.84086 -1.35375 2.88336 0.96112 -1.18936 3.08761 -3.14049 0.99222 -1.01399 -1.01428 3.11842 1.11221 -3.00177 -0.90394 1.18429 1.09135 -3.09400 -1.00577 -1.02964 1.06820 -3.12676 -2.24133 0.89734 -0.09697 3.04170 1.94254 -1.20198 3.13770 0.01233 -0.00089 -3.12626 -2.09462 2.07853 0.04002 1.03118 -1.07885 -3.11736 1.07168 -3.11114 -1.01791 -3.09172 -0.99137 1.10187 -1.06218 1.03818 3.13141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.008139 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.882358e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 2 22 3 5 9 4 10 11 6 12 13 14 15 7 16 8 17 18 19 20 21 1.4779 0.9915 1.5515 1.5401 1.1058 1.5138 1.1105 1.1109 1.3582 1.1017 1.1064 1.1033 1.1072 1.515 1.1033 1.5512 1.1101 1.1069 1.1046 1.1057 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 5 2 2 2 4 4 10 3 3 6 2 2 2 13 13 14 4 4 7 6 6 6 8 8 17 7 7 7 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 3 5 9 5 9 9 4 10 11 10 11 11 6 12 12 13 14 15 14 15 15 7 16 16 8 17 18 17 18 18 19 20 21 20 21 21 108.5835 111.6584 110.777 102.9492 112.1248 109.2004 109.7254 113.6122 109.308 107.2635 109.9552 110.0389 106.3808 125.127 116.0043 118.8685 111.1905 109.9661 110.9194 108.5046 107.9648 108.2003 125.3023 118.8318 115.8599 112.4039 109.6051 109.6353 108.6205 109.7058 106.7023 110.7032 111.0565 110.9909 108.2978 107.8425 107.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 2 2 10 10 11 11 3 3 12 12 4 4 4 16 16 16 6 6 6 17 17 17 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 5 9 4 10 11 4 10 11 4 10 11 13 14 15 13 14 15 13 14 15 6 12 6 12 6 12 7 16 7 16 8 17 18 8 17 18 19 20 21 19 20 21 19 20 48.3865 -77.3519 165.4128 55.1416 -68.076 176.9755 -179.8661 56.9162 -58.0322 -58.0373 178.7451 63.7967 -172.0044 -51.805 67.8408 62.5188 -177.2818 -57.636 -59.0094 61.19 -179.1642 -128.3133 51.5191 -5.4507 174.3818 111.4086 -68.759 179.7705 0.7048 -0.0575 -179.1232 -119.9857 119.1199 2.312 59.1047 -61.7897 -178.5976 61.3944 -178.2645 -58.3309 -177.1473 -56.8062 63.1274 -60.8634 59.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426621 0.000000 2.424178 1.532891 0.000000 2.919225 2.516306 1.503769 0.000000 2.376223 1.522892 2.518337 3.860309 0.000000 3.621129 3.595636 2.511393 1.341258 4.864875 0.000000 4.746443 4.863849 3.912043 2.506994 6.241934 1.499899 0.000000 4.725485 5.232939 4.668234 3.329503 6.662794 2.494823 1.520732 0.000000 2.047434 1.095478 2.177506 2.774953 2.157338 4.013573 5.080579 5.399160 0.000000 2.697904 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0.03458 -0.02186 -0.14640 0.64833 -0.08461 0.01686 -0.08061 0.08426 0.25197 0.21058 0.12754 0.23591 0.23171 0.32879 -0.18303 0.28010 0.02663 0.41781 0.13202 0.01214 0.50840 0.05321 -0.16006 -0.04308 -0.39949 0.28994 0.09132 0.02426 -0.09700 0.15017 -0.07776 -0.01909 -1.18903 0.22916 1.34776 -0.40276 -0.12372 0.62416 0.44920 -0.30477 -0.51274 -0.02142 0.02764 0.83846 -0.06290 -0.36086 0.02598 -0.06845 0.03846 0.30136 0.14643 -0.14308 0.03585 0.38222 -0.00025 -0.02127 -0.02093 0.00577 0.02509 0.00072 0.00075 -0.02314 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13228 0.85954 0.94367 0.89274 1.33574 1.11133 1.02143 0.52041 0.37418 0.22184 1.17441 0.81418 0.74772 0.49373 0.87634 0.75736 0.92857 0.00721 0.04057 0.20468 1.17425 0.81414 0.72953 0.63382 0.88355 0.89989 0.90963 0.09341 0.18352 0.20081 1.17443 0.81409 0.75670 0.44899 0.90314 0.76774 0.92536 0.01280 0.21709 0.10583 1.17423 0.81427 0.72933 0.67099 0.88774 0.93117 0.90966 0.14761 0.24488 0.20811 1.17445 0.81408 0.75738 0.46564 0.90875 0.76312 0.92199 0.01622 0.25593 0.12845 1.17423 0.81426 0.72839 0.62121 0.88681 0.88003 0.92579 0.13578 0.09467 0.18866 1.17424 0.81437 0.72970 0.65990 0.92490 0.86652 0.92674 0.21338 0.11838 0.24223 0.52309 0.24979 0.51737 0.27915 0.51456 0.27790 0.52165 0.24460 0.51398 0.27703 0.51245 0.24254 0.51496 0.28481 0.52313 0.25166 0.51854 0.27851 0.51792 0.26937 0.51397 0.25363 0.51621 0.27283 0.51512 0.27001 0.49941 0.17497 0.3889 1.5358 -0.8807 1.8126 -48.3521 -56.4944 -46.2528 2.6605 -0.8830 1.9809 2.0143 -6.1280 4.1136 2.6605 -0.8830 1.9809 -0.6215 5.8662 -0.7565 -1.0228 4.1539 0.3658 3.4918 -2.2101 -1.6911 3.3098 -1715.5539 -313.2097 -113.0818 -25.3528 11.8933 -4.8532 7.1780 4.2734 3.3565 -348.1695 -298.6450 -64.1587 3.0264 1.2732 -13.1095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477916 0.000000 2.506802 1.551527 0.000000 2.990124 2.565238 1.513825 0.000000 2.484145 1.540097 2.564962 3.926008 0.000000 3.801989 3.704172 2.550023 1.358233 4.991105 0.000000 4.905238 4.986132 3.970276 2.553111 6.380971 1.515018 0.000000 5.226511 5.707355 4.924278 3.637696 7.090935 2.548080 1.551157 0.000000 2.034598 1.105840 2.181431 2.799865 2.178168 4.089515 5.175140 5.987894 0.000000 2.825303 2.186314 1.110543 2.161594 2.783036 2.677150 4.191109 4.974792 3.096290 0.000000 3.436753 2.159731 1.110931 2.162954 2.759712 3.214142 4.556071 5.714241 2.505441 1.778582 0.000000 3.274984 2.846942 2.228839 1.101664 4.297618 2.122099 2.778942 3.910661 2.637863 3.126001 2.640719 0.000000 3.445228 2.197257 2.852027 4.258600 1.106416 5.400449 6.793513 7.689530 2.528468 3.172601 2.591261 4.554280 0.000000 2.678010 2.179393 3.517791 4.736178 1.103349 5.821230 7.135308 7.728869 2.522513 3.782950 3.777942 4.968881 1.793441 0.000000 2.819765 2.194435 2.809498 4.229240 1.107216 5.067954 6.529843 7.135525 3.104208 2.569113 3.101142 4.833207 1.790467 1.790655 0.000000 4.058438 4.004477 2.774670 2.123025 5.068700 1.103260 2.229472 2.876609 4.631542 2.435942 3.454925 3.097801 5.515762 5.953189 4.903183 0.000000 5.860787 5.784914 4.579176 3.254550 7.098465 2.157804 1.110068 2.176679 5.996917 4.709579 4.985979 3.527908 7.402864 7.938432 7.191969 2.590049 0.000000 5.005899 5.034114 4.186413 2.673044 6.511272 2.155809 1.106891 2.188419 4.982039 4.667244 4.683898 2.434398 6.868606 7.191429 6.838584 3.122521 1.778687 0.000000 4.594568 5.306303 4.815533 3.621091 6.707792 2.826577 2.199499 1.104628 5.551046 4.932514 5.724978 3.802259 7.412218 7.213613 6.801797 3.234206 3.101250 2.542412 0.000000 6.219633 6.705927 5.929849 4.560901 8.128737 3.506527 2.204784 1.105692 6.890669 6.039149 6.659947 4.672211 8.702017 8.746471 8.217488 3.887724 2.507188 2.539391 1.791557 0.000000 5.487607 5.996226 5.132521 4.049441 7.247775 2.807976 2.204445 1.106345 6.455911 4.938451 5.948028 4.568693 7.879217 7.928428 7.121631 2.692135 2.547560 3.113060 1.786927 1.787559 0.000000 0.991531 2.025185 2.600588 3.102649 2.800130 3.613846 4.781505 4.953822 2.858983 2.518823 3.629555 3.664177 3.806712 3.131013 2.741011 3.613235 5.689921 5.095896 4.372474 6.002562 5.021729 0.000000 4.7183421 0.7517652 0.6871482 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2793 LenP2D= 9818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.78D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.604842143932 -349.681607962333 -0.076765818401 -349.847763737354 -0.166155775021 -349.853754614790 -0.005990877436 -349.856124403422 -0.002369788632 -349.856264447571 -0.000140044148 -349.856281477768 -0.000017030197 -349.856282295710 -0.000000817942 -349.856290636943 -0.000008341233 -349.856290744856 -0.000000107913 -349.856290737058 0.000000007799 -349.856290750016 -0.000000012958 -349.856290750378 -0.000000000362 -349.856290750465 -0.000000000088 -349.856290750472 -0.000000000006 -349.856290750 15 3.485056245202e+02 -1.565954657266e+03 4.919068005057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18343625. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52986949e-01 6.04240262e-01 -3.46501498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012278656 -0.030942594 0.013705982 0.013362692 0.016904269 -0.008580979 -0.007751070 0.000964180 0.009179718 0.009946864 0.005407449 -0.002963259 0.009638387 0.003589416 0.006643534 -0.007890925 0.002449223 -0.000092184 0.000887505 0.006177810 -0.000425511 -0.006628823 -0.007916865 0.000491799 -0.003239145 -0.003977467 0.004914490 0.001232723 0.000411091 -0.007419717 0.005513591 0.007081987 0.002656652 -0.000872766 -0.000461927 0.009382301 0.004858074 0.006731560 0.001188355 0.003265707 -0.004027715 0.002950764 -0.001528009 0.002594499 -0.007642383 0.002356101 -0.000034544 -0.009282807 -0.006376044 0.002647575 -0.003881405 -0.000208835 0.002785284 0.006148480 0.004455466 -0.002327108 0.002731862 -0.007650248 -0.003086826 0.001778702 0.001175830 -0.003898175 -0.005384734 -0.002268417 -0.001071119 -0.016099660 0.030942594 0.007336833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -349.864877192752 -349.864953232037 -0.000076039285 -349.864949334766 0.000003897272 -349.864955027797 -0.000005693031 -349.864959615030 -0.000004587233 -349.864959706619 -0.000000091589 -349.864959700060 0.000000006559 -349.864959722013 -0.000000021953 -349.864959725316 -0.000000003304 -349.864959725325 -0.000000000008 -349.864959725325 0.000000000000 -349.864959725 11 3.479693955886e+02 -1.547418997379e+03 4.829553941918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18340867. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85946 0.94867 0.90690 1.31100 1.04001 1.07981 0.50948 0.34060 0.30798 1.17450 0.81416 0.74623 0.51881 0.87152 0.70857 0.94243 0.01951 0.03283 0.20299 1.17429 0.81419 0.72735 0.64607 0.87395 0.89923 0.89870 0.08904 0.20228 0.17706 1.17447 0.81411 0.75677 0.46472 0.89630 0.76187 0.91740 0.02076 0.22707 0.10275 1.17426 0.81431 0.72739 0.68184 0.87955 0.92226 0.90750 0.15116 0.23168 0.20733 1.17449 0.81412 0.75718 0.47881 0.90291 0.75761 0.91130 0.01512 0.25249 0.12139 1.17429 0.81428 0.72685 0.63679 0.87718 0.87500 0.91228 0.12007 0.11712 0.18097 1.17428 0.81440 0.72687 0.67673 0.91073 0.87145 0.91280 0.21450 0.15205 0.21666 0.51898 0.26947 0.51177 0.28548 0.50822 0.28768 0.51505 0.25946 0.50867 0.28533 0.50855 0.24943 0.51000 0.28780 0.51597 0.26937 0.51096 0.28752 0.51377 0.27771 0.51003 0.26232 0.51120 0.27376 0.51118 0.28127 0.49014 0.18467 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 O C C C C C C C H H H H H H H H H H H H H H -0.436294 -0.031557 -0.502165 -0.136217 -0.697293 -0.185421 -0.434827 -0.670472 0.211554 0.202747 0.204092 0.225487 0.206000 0.242014 0.202197 0.214658 0.201527 0.208525 0.227654 0.215046 0.207548 0.325195 0.00000 -4.80459319e-02 5.56890097e-01 -5.12161192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1221 1.4155 -1.3018 1.9269 -48.9405 -55.1129 -48.4948 3.7915 -1.5833 3.5226 1.9089 -4.2635 2.3546 3.7915 -1.5833 3.5226 -7.1633 3.6367 -3.4505 -2.6077 8.0906 -0.9205 -0.1817 0.3670 -6.1805 5.7621 -1877.0045 -293.3245 -119.8537 -34.7306 -8.5947 -25.1713 11.8419 -10.1461 4.9238 -378.4836 -334.2647 -71.2359 5.4685 -11.5425 -15.3477 0 -349.8649597 7.651E-9 1.384E-5 1.4192216,-3.1698086,1.750587,2.8188926,-1.1771468,2.6189841 C01 [X(C7H14O1)] -0.0480459 0.5568901 -0.5121612 @ 0.000032899 0.000041681 0.000015542 -0.000016737 -0.000048186 -0.000024612 -0.000006627 -0.000003501 0.000014507 -0.000005803 0.000003229 -0.000024022 0.000022225 -0.000002971 -0.000010776 0.000008082 0.000007950 0.000002016 -0.000013674 -0.000037976 -0.000003021 0.000004561 0.000033580 0.000019404 -0.000004642 -0.000000251 0.000009497 -0.000002688 -0.000005464 -0.000009844 0.000008568 -0.000000261 -0.000001260 0.000006169 0.000005526 0.000010323 -0.000006702 -0.000001283 0.000002412 -0.000003987 -0.000004748 -0.000000774 -0.000006661 -0.000002704 -0.000003493 0.000002043 0.000002470 -0.000003416 0.000003021 0.000011944 -0.000001570 0.000005262 0.000010592 0.000007733 0.000000555 -0.000004869 0.000001115 -0.000002405 0.000003603 0.000004532 -0.000002643 -0.000004794 -0.000002313 -0.000020816 -0.000003566 -0.000001982 100.07430000000001 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100886 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7546.inp" -scrdir="/scratch/" chk=000100886-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 000100886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000048 0.000016 0.024166 0.005939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.349392e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.6292375824 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477917 0.000000 2.506802 1.551526 0.000000 2.990123 2.565239 1.513825 0.000000 2.484145 1.540097 2.564961 3.926007 0.000000 3.801989 3.704172 2.550023 1.358233 4.991105 0.000000 4.905238 4.986132 3.970277 2.553112 6.380971 1.515018 0.000000 5.226511 5.707355 4.924278 3.637696 7.090935 2.548080 1.551157 0.000000 2.034598 1.105841 2.181431 2.799865 2.178168 4.089516 5.175140 5.987894 0.000000 2.825303 2.186314 1.110544 2.161594 2.783035 2.677151 4.191109 4.974792 3.096291 0.000000 3.436754 2.159731 1.110932 2.162955 2.759712 3.214143 4.556072 5.714241 2.505441 1.778583 0.000000 3.274984 2.846942 2.228839 1.101664 4.297618 2.122100 2.778942 3.910661 2.637863 3.126002 2.640719 0.000000 3.445228 2.197257 2.852027 4.258601 1.106417 5.400450 6.793514 7.689530 2.528469 3.172601 2.591261 4.554280 0.000000 2.678010 2.179393 3.517791 4.736178 1.103350 5.821231 7.135309 7.728869 2.522513 3.782950 3.777942 4.968881 1.793441 0.000000 2.819766 2.194434 2.809498 4.229240 1.107216 5.067955 6.529843 7.135525 3.104208 2.569113 3.101141 4.833207 1.790467 1.790656 0.000000 4.058438 4.004476 2.774670 2.123025 5.068699 1.103260 2.229472 2.876609 4.631542 2.435943 3.454925 3.097801 5.515762 5.953189 4.903183 0.000000 5.860786 5.784914 4.579176 3.254550 7.098465 2.157804 1.110067 2.176679 5.996917 4.709579 4.985980 3.527908 7.402864 7.938432 7.191969 2.590049 0.000000 5.005899 5.034114 4.186414 2.673044 6.511271 2.155809 1.106891 2.188419 4.982038 4.667244 4.683899 2.434398 6.868606 7.191429 6.838584 3.122521 1.778687 0.000000 4.594567 5.306303 4.815533 3.621091 6.707792 2.826577 2.199499 1.104628 5.551046 4.932514 5.724979 3.802260 7.412219 7.213614 6.801797 3.234206 3.101250 2.542412 0.000000 6.219632 6.705927 5.929849 4.560901 8.128736 3.506527 2.204784 1.105692 6.890669 6.039149 6.659947 4.672211 8.702017 8.746471 8.217488 3.887724 2.507188 2.539390 1.791557 0.000000 5.487606 5.996226 5.132520 4.049441 7.247774 2.807975 2.204445 1.106345 6.455911 4.938450 5.948028 4.568693 7.879217 7.928428 7.121631 2.692135 2.547560 3.113061 1.786927 1.787560 0.000000 0.991531 2.025185 2.600588 3.102649 2.800130 3.613847 4.781506 4.953822 2.858983 2.518823 3.629556 3.664178 3.806712 3.131013 2.741011 3.613235 5.689921 5.095896 4.372474 6.002562 5.021729 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:8,5,7,6,4,3,2,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s6;s7;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.7183421 0.7517652 0.6871482 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= 2926 NPrTT= 14406 LenC2= 2793 LenP2D= 9818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.78D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.632070859842 -349.700499496811 -0.068428636970 -349.854070894629 -0.153571397817 -349.861088619733 -0.007017725104 -349.864753442330 -0.003664822597 -349.864892072023 -0.000138629694 -349.864910112055 -0.000018040032 -349.864911164656 -0.000001052601 -349.864971338732 -0.000060174076 -349.864971421420 -0.000000082687 -349.864971416530 0.000000004889 -349.864971428495 -0.000000011964 -349.864971428814 -0.000000000319 -349.864971428844 -0.000000000030 -349.864971428845 -0.000000000001 -349.864971428854 -0.000000000009 -349.864971429 16 3.479693237774e+02 -1.547418829745e+03 4.829552969564e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18341051. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18339399. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 1.16D+02 7.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.51D+01 1.81D+00. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 5.55D-02 2.51D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 5.62D-06 2.34D-04. 23 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.29D-10 2.49D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 9.00D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.186 -5.625 66.776 -5.046 1.360 69.895 150.891 -9.700 104.025 -19.412 2.771 122.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422.800S 2017-07-25T03:41:08.000+02:00 -18.74732 -9.94774 -9.90000 -9.89486 -9.89376 -9.89356 -9.88434 -9.88060 -0.91509 -0.72840 -0.69899 -0.66038 -0.60938 -0.55060 -0.53055 -0.48969 -0.42771 -0.41703 -0.39418 -0.38817 -0.37589 -0.35955 -0.34731 -0.33174 -0.32061 -0.31644 -0.30473 -0.28994 -0.28231 -0.26615 -0.20995 -0.20650 -0.01096 0.05058 0.08869 0.10359 0.11053 0.11516 0.12032 0.13055 0.14184 0.15198 0.15992 0.16847 0.17908 0.18153 0.18711 0.18807 0.19931 0.20568 0.21092 0.22605 0.25611 0.26316 0.27711 0.28121 0.29644 0.31302 0.31864 0.32768 0.35109 0.35267 0.36082 0.37240 0.39445 0.40771 0.42487 0.43119 0.46220 0.47951 0.49837 0.51918 0.56263 0.60339 0.62331 0.67911 0.73202 0.78937 0.84937 0.85787 0.87266 0.92135 0.93721 0.96764 0.98405 1.02147 1.04569 1.05404 1.07695 1.08257 1.09206 1.10125 1.13770 1.15553 1.18899 1.25557 1.34045 1.35624 1.40165 1.63998 22.40196 22.50392 22.56397 22.62649 22.64665 22.65585 22.73453 41.50290 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 O C C C C C C C H H H H H H H H H H H H H H -0.436271 -0.031602 -0.502158 -0.136253 -0.697263 -0.185423 -0.434802 -0.670511 0.211554 0.202755 0.204101 0.225485 0.205996 0.242009 0.202196 0.214669 0.201530 0.208520 0.227665 0.215050 0.207559 0.325196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.111076 0.179952 -0.095302 0.089232 -0.047062 0.029247 -0.024752 -0.020238 0.00000 -3.25688686e-02 -5.72776457e-01 4.95589292e-01 1.07185930e+02 -5.62543384e+00 6.67759367e+01 -5.04552220e+00 1.35979917e+00 6.98953721e+01 -13.0612 -5.6467 -0.0009 -0.0009 0.0004 7.9919 28.7019 46.6969 105.2898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6887 46.6869 105.2730 113.7998 170.9802 202.8682 217.6974 232.0102 298.7611 314.4937 402.2626 442.0016 451.4592 521.6112 762.4803 783.4320 826.0469 878.2396 909.8375 917.9210 969.6305 1000.1676 1017.7358 1061.2280 1070.7730 1099.0481 1106.5865 1141.3331 1176.6921 1238.3606 1262.8883 1279.2708 1293.3525 1298.8267 1325.3905 1347.6001 1366.7428 1383.2428 1384.5753 1444.5646 1463.2091 1464.7463 1472.6920 1474.4772 1484.5708 1688.6315 2948.8383 2964.2358 2973.4751 2976.7615 2999.8110 3025.4578 3028.3852 3058.8700 3068.3714 3072.3487 3079.8853 3084.2412 3093.8185 3548.3770 2.6789 3.0115 2.4947 2.0823 1.4620 1.3726 1.1858 1.1746 2.3435 3.5264 2.6031 2.5888 2.2634 2.5187 1.6007 1.4751 2.1662 1.8774 1.8463 1.5466 1.1145 1.8669 1.6494 2.5845 1.8399 1.5393 2.2140 1.9381 1.7281 1.2442 1.2215 1.3247 1.3413 1.3279 1.4230 1.5324 1.1482 1.2238 1.2035 1.0894 1.0754 1.0553 1.0501 1.0437 1.0622 6.6324 1.0590 1.0619 1.0369 1.0356 1.0969 1.0964 1.0894 1.0930 1.0982 1.0993 1.0897 1.1004 1.0989 1.0659 0.0013 0.0039 0.0163 0.0159 0.0252 0.0333 0.0331 0.0373 0.1232 0.2055 0.2482 0.2980 0.2718 0.4038 0.5483 0.5334 0.8709 0.8532 0.9005 0.7678 0.6174 1.1003 1.0066 1.7149 1.2429 1.0955 1.5973 1.4875 1.4098 1.1242 1.1478 1.2773 1.3219 1.3198 1.4728 1.6397 1.2637 1.3796 1.3593 1.3394 1.3566 1.3339 1.3419 1.3369 1.3793 11.1427 5.4255 5.4974 5.4017 5.4068 5.8157 5.9130 5.8865 6.0253 6.0921 6.1135 6.0901 6.1671 6.1974 7.9076 1.1406 1.1137 0.4410 6.8725 66.4096 55.4764 0.2614 47.7243 0.2215 6.9140 2.3378 7.3257 8.3856 1.7430 7.6475 6.0203 15.1356 3.0774 8.2945 1.3345 53.7612 7.8436 64.7231 21.0026 8.6199 22.3437 10.3975 14.2006 3.9986 0.8941 2.4297 1.4371 3.8419 0.8498 8.3224 5.0514 25.7956 20.2921 8.5421 7.0548 7.1669 13.8532 10.4679 11.1569 10.9282 0.1451 30.4033 42.7149 31.5768 36.3089 11.1668 9.2482 19.6375 8.5288 56.2833 47.8356 65.9463 53.8245 31.5460 3.8818 8 6 6 6 6 6 6 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