Gaussian 09 GINC-KIMIK2073 CBGUSER 000236091 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29811.inp" -scrdir="/scratch/" chk=000236091.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 000236091 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 14 14 14 3 8 8 4 5 15 6 16 17 18 19 20 21 22 23 8 10 11 12 13 14 12 24 13 25 26 27 28 29 30 1.4808 1.3736 1.2136 1.5317 1.5196 1.1125 1.5246 1.1109 1.1074 1.0966 1.1005 1.0952 1.0983 1.096 1.0959 1.4793 1.4053 1.4034 1.4061 1.4057 1.4927 1.3933 1.094 1.3941 1.0936 1.0883 1.0881 1.0986 1.1012 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 18 18 19 4 4 4 21 21 22 8 8 10 1 1 2 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 9 9 9 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 4 5 15 5 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 2 7 7 13 14 14 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 117.9909 102.6238 107.4082 107.433 113.8367 113.053 111.7101 112.0212 108.9689 109.6685 109.8406 110.2387 105.9116 111.8183 110.5998 111.7727 107.0672 108.0364 107.3181 111.0874 111.956 111.2398 107.4536 107.4081 107.4738 118.3268 121.6939 119.9793 121.3858 110.8958 127.7177 119.6388 120.1497 120.2072 119.9848 119.3743 120.6409 119.9755 119.423 120.6015 120.1967 120.0247 119.7786 120.2247 120.0022 119.773 112.5073 110.6049 112.4632 107.0274 106.9077 107.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 8 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 24 24 7 7 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 4 5 15 2 7 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 28 29 30 28 29 30 9 26 9 26 9 27 9 27 157.1493 -82.5696 37.7476 -0.4823 179.7969 -82.9009 38.8453 154.3582 161.3691 -76.8847 38.6282 32.5012 154.2474 -90.2397 -54.3724 64.8506 -175.6399 58.5153 177.7382 -62.7522 -171.9389 -52.716 66.7935 57.1609 -62.9751 176.7579 -64.0842 175.7799 55.5128 179.5778 59.4419 -60.8252 179.696 -0.0027 -0.3043 179.9969 179.9567 -0.0443 -0.043 179.956 -179.9565 0.0512 0.0432 -179.9491 0.1231 -179.8385 179.365 -0.5967 -0.1229 179.8476 -179.3644 0.6061 151.2281 -89.1401 30.4323 -29.5343 90.0975 -150.3302 -0.0405 179.9212 179.9605 -0.0778 0.0401 -179.9305 -179.9677 0.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 180 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= 6177 LenP2D= 20524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00425 0.00480 0.00633 0.00835 0.01037 0.01540 0.01737 0.02020 0.02046 0.02057 0.02071 0.02094 0.02100 0.02118 0.02122 0.03389 0.04078 0.04847 0.05226 0.05543 0.05581 0.05605 0.05793 0.06020 0.07149 0.07303 0.07810 0.08537 0.12215 0.15347 0.15780 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16068 0.16092 0.16776 0.19213 0.21973 0.22002 0.22866 0.24078 0.24407 0.24989 0.25116 0.25445 0.26847 0.29926 0.30449 0.31326 0.32367 0.32534 0.32779 0.33327 0.33559 0.33614 0.33822 0.33837 0.33891 0.34093 0.34125 0.34141 0.34217 0.34361 0.34374 0.34501 0.35017 0.35189 0.36120 0.41256 0.41632 0.44764 0.45077 0.45623 0.47420 0.51291 0.87209 RFO step: Lambda=-2.01361581D-07. 1 2 3 0.00162900 0.00000250 0.00000000 0.00000607 0.00000559 0.00000559 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.84894 2.64175 2.37890 2.90208 2.90079 2.09188 2.91498 2.09286 2.09435 2.08748 2.08401 2.08939 2.08618 2.09043 2.08815 2.81718 2.68111 2.68107 2.68512 2.68433 2.86788 2.66057 2.06946 2.66304 2.06649 2.07223 2.07238 2.08629 2.09315 2.08638 2.04096 1.84358 1.89490 1.86658 1.99196 1.93929 1.92125 1.97912 1.89645 1.87658 1.92350 1.92059 1.86343 1.93218 1.93242 1.91919 1.90145 1.89138 1.88613 1.93022 1.93965 1.93891 1.88314 1.88787 1.88197 2.06420 2.13622 2.08275 2.14797 1.95579 2.17942 2.06373 2.10984 2.10946 2.09836 2.06810 2.11671 2.09466 2.07981 2.10870 2.11200 2.08337 2.08781 2.11484 2.08156 2.08678 1.94741 1.93381 1.94780 1.87186 1.88837 1.87112 2.67625 -1.46354 0.60905 -0.02019 3.12541 -1.12382 1.02141 3.03215 3.07915 -1.05881 0.95194 0.89423 3.03945 -1.23299 -1.04500 1.06569 -3.13443 1.00595 3.11664 -1.08348 -3.08279 -0.97210 1.11096 1.03238 -1.05876 3.12898 -1.09785 3.09419 0.99874 3.13486 1.04371 -1.05173 3.13275 -0.00475 -0.01420 3.13149 3.13795 0.00048 0.00154 -3.13593 -3.13823 -0.00269 -0.00204 3.13350 -0.00708 3.13352 3.11597 -0.02662 0.00657 -3.13327 -3.11648 0.02687 2.65472 -1.54404 0.53971 -0.50591 1.57852 -2.62092 0.00311 -3.13749 3.14046 -0.00014 -0.00209 3.13774 -3.13753 0.00231 -0.00013 -0.00006 -0.00011 0.00010 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00007 -0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00028 -0.00024 -0.00010 0.00008 0.00000 0.00004 -0.00008 0.00016 -0.00005 0.00007 0.00000 -0.00006 0.00000 0.00000 0.00013 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00008 0.00002 0.00009 -0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00027 0.00037 -0.00007 -0.00003 -0.00018 -0.00026 0.00019 0.00040 0.00031 -0.00039 0.00008 -0.00027 -0.00015 -0.00014 0.00009 0.00041 -0.00014 0.00000 -0.00022 0.00026 -0.00003 -0.00013 -0.00015 0.00014 -0.00011 0.00000 0.00008 -0.00008 0.00019 -0.00009 0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00001 -0.00006 0.00008 -0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00006 0.00002 0.00004 0.00018 0.00009 0.00015 -0.00009 -0.00023 -0.00012 -0.00046 -0.00051 -0.00034 0.00007 -0.00007 0.00095 0.00154 0.00132 0.00089 0.00148 0.00126 0.00099 0.00158 0.00136 0.00100 0.00079 0.00083 0.00130 0.00109 0.00113 0.00096 0.00075 0.00079 0.00165 0.00168 0.00192 0.00091 0.00094 0.00118 0.00121 0.00124 0.00149 -0.00041 -0.00055 -0.00028 -0.00042 0.00010 0.00011 -0.00003 -0.00002 -0.00009 -0.00007 0.00004 0.00006 0.00001 0.00010 0.00000 0.00009 0.00000 -0.00008 0.00001 -0.00007 0.00047 0.00053 0.00054 0.00047 0.00053 0.00053 0.00000 -0.00008 -0.00001 -0.00010 -0.00003 0.00005 -0.00005 0.00003 -0.00034 -0.00004 -0.00003 0.00023 -0.00012 0.00005 -0.00013 0.00015 -0.00015 0.00009 0.00001 -0.00004 0.00000 0.00010 0.00002 0.00023 0.00000 -0.00007 0.00000 -0.00003 -0.00011 -0.00007 -0.00001 -0.00008 0.00001 0.00004 0.00004 0.00004 0.00001 0.00006 0.00011 0.00032 -0.00025 0.00038 0.00001 -0.00007 -0.00033 -0.00015 0.00004 0.00026 -0.00015 -0.00004 0.00006 -0.00026 0.00000 -0.00010 -0.00003 0.00012 0.00029 -0.00014 0.00008 0.00002 -0.00001 0.00000 0.00005 -0.00008 0.00002 0.00005 -0.00011 0.00013 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00005 -0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00005 -0.00011 0.00000 -0.00013 0.00008 0.00013 0.00003 0.00029 0.00034 0.00002 0.00023 0.00020 0.00038 0.00012 0.00034 0.00047 0.00021 0.00043 0.00097 0.00070 0.00093 0.00217 0.00196 0.00226 0.00240 0.00220 0.00249 0.00205 0.00184 0.00214 0.00086 0.00091 0.00078 0.00102 0.00108 0.00094 0.00107 0.00112 0.00099 0.00003 0.00000 -0.00026 -0.00029 -0.00015 -0.00015 0.00013 0.00013 0.00024 0.00013 -0.00005 -0.00015 0.00005 -0.00013 0.00011 -0.00007 0.00003 0.00016 -0.00002 0.00010 0.00189 0.00192 0.00188 0.00195 0.00198 0.00194 -0.00013 0.00005 -0.00013 0.00005 -0.00003 -0.00016 0.00007 -0.00005 -0.00071 -0.00032 -0.00026 0.00013 -0.00004 0.00005 -0.00010 0.00007 0.00001 0.00004 0.00008 -0.00004 -0.00005 0.00011 0.00002 0.00036 -0.00002 -0.00003 0.00001 -0.00002 -0.00011 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 0.00004 0.00007 0.00037 0.00068 -0.00032 0.00035 -0.00017 -0.00032 -0.00015 0.00024 0.00035 -0.00013 -0.00007 -0.00031 -0.00009 -0.00040 0.00009 0.00031 -0.00016 0.00012 0.00007 0.00013 0.00005 -0.00011 -0.00016 0.00014 -0.00005 -0.00008 0.00010 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00006 0.00004 0.00004 0.00006 -0.00010 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00009 0.00002 -0.00002 -0.00010 -0.00009 -0.00018 -0.00016 -0.00031 0.00029 0.00013 0.00132 0.00165 0.00166 0.00136 0.00169 0.00169 0.00196 0.00229 0.00229 0.00317 0.00275 0.00308 0.00370 0.00328 0.00362 0.00302 0.00260 0.00293 0.00251 0.00259 0.00270 0.00193 0.00202 0.00213 0.00228 0.00236 0.00247 -0.00038 -0.00055 -0.00053 -0.00070 -0.00005 -0.00004 0.00010 0.00011 0.00015 0.00006 -0.00001 -0.00009 0.00006 -0.00003 0.00011 0.00002 0.00003 0.00008 -0.00002 0.00003 0.00236 0.00245 0.00242 0.00242 0.00251 0.00247 -0.00013 -0.00003 -0.00014 -0.00004 -0.00006 -0.00010 0.00002 -0.00002 2.84823 2.64143 2.37863 2.90220 2.90075 2.09193 2.91488 2.09293 2.09436 2.08752 2.08409 2.08935 2.08613 2.09054 2.08817 2.81754 2.68109 2.68104 2.68514 2.68432 2.86778 2.66058 2.06947 2.66306 2.06650 2.07224 2.07238 2.08634 2.09318 2.08644 2.04133 1.84426 1.89458 1.86693 1.99179 1.93897 1.92111 1.97937 1.89681 1.87645 1.92342 1.92028 1.86334 1.93177 1.93251 1.91949 1.90128 1.89149 1.88619 1.93035 1.93970 1.93880 1.88298 1.88801 1.88192 2.06413 2.13632 2.08273 2.14801 1.95579 2.17938 2.06374 2.10979 2.10951 2.09841 2.06817 2.11661 2.09468 2.07982 2.10868 2.11197 2.08339 2.08783 2.11483 2.08158 2.08677 1.94748 1.93390 1.94782 1.87185 1.88827 1.87104 2.67607 -1.46370 0.60874 -0.01990 3.12553 -1.12249 1.02306 3.03381 3.08051 -1.05712 0.95363 0.89618 3.04174 -1.23070 -1.04183 1.06844 -3.13135 1.00965 3.11993 -1.07986 -3.07978 -0.96950 1.11389 1.03489 -1.05617 3.13168 -1.09592 3.09621 1.00087 3.13713 1.04608 -1.04926 3.13237 -0.00531 -0.01473 3.13079 3.13790 0.00044 0.00164 -3.13582 -3.13808 -0.00263 -0.00205 3.13341 -0.00702 3.13349 3.11608 -0.02660 0.00661 -3.13319 -3.11649 0.02689 2.65708 -1.54159 0.54213 -0.50349 1.58102 -2.61845 0.00298 -3.13752 3.14032 -0.00018 -0.00215 3.13764 -3.13750 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.007552 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.082388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 14 14 14 3 8 8 4 5 15 6 16 17 18 19 20 21 22 23 8 10 11 12 13 14 12 24 13 25 26 27 28 29 30 1.5076 1.398 1.2589 1.5357 1.535 1.107 1.5425 1.1075 1.1083 1.1046 1.1028 1.1057 1.104 1.1062 1.105 1.4908 1.4188 1.4188 1.4209 1.4205 1.5176 1.4079 1.0951 1.4092 1.0935 1.0966 1.0967 1.104 1.1076 1.1041 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 18 18 19 4 4 4 21 21 22 8 8 10 1 1 2 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 9 9 9 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 4 5 15 5 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 2 7 7 13 14 14 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 116.9382 105.6292 108.5698 106.9472 114.1309 111.113 110.0798 113.3955 108.6588 107.5203 110.2083 110.0417 106.7669 110.7056 110.7194 109.9613 108.9448 108.368 108.0671 110.5936 111.1339 111.0912 107.8958 108.1668 107.829 118.2701 122.3962 119.333 123.0699 112.0584 124.8713 118.2429 120.8851 120.8634 120.2274 118.4937 121.2786 120.0151 119.1642 120.8198 121.009 119.3684 119.6226 121.1715 119.2646 119.5638 111.5782 110.7991 111.6004 107.2499 108.1955 107.2075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 24 24 7 7 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 4 5 15 2 7 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 28 29 30 28 29 30 9 26 9 26 9 27 9 153.3378 -83.8548 34.8959 -1.1569 179.0727 -64.39 58.5222 173.7296 176.4224 -60.6654 54.5419 51.2353 174.1476 -70.6451 -59.8741 61.0597 -179.5897 57.6367 178.5705 -62.0789 -176.631 -55.6973 63.6533 59.151 -60.6625 179.2771 -62.9024 177.284 57.2237 179.614 59.8004 -60.2599 179.4931 -0.2724 -0.8134 179.4211 179.7912 0.0276 0.088 -179.6756 -179.8073 -0.1543 -0.1169 179.5361 -0.4055 179.5376 178.5319 -1.525 0.3767 -179.523 -178.5609 1.5394 152.104 -88.4671 30.923 -28.9865 90.4424 -150.1676 0.1781 -179.7649 179.9351 -0.0079 -0.1198 179.7795 -179.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257405 0.000000 1.480798 2.714260 0.000000 2.351618 4.114621 1.531657 0.000000 2.418361 3.197744 1.519624 2.556657 0.000000 3.077447 4.567533 2.534038 1.524561 3.877778 0.000000 2.350459 2.420257 3.738212 4.644303 4.376123 5.034101 0.000000 1.373613 1.213569 2.447213 3.619257 3.126636 4.122137 1.479305 0.000000 4.962681 5.099381 6.429771 7.077596 7.008673 7.324163 2.802901 4.281781 0.000000 3.646995 2.901801 4.915528 5.954050 5.446724 6.256327 1.405300 2.477106 2.426813 0.000000 2.708025 3.660056 4.184854 4.690034 4.865114 5.073021 1.403394 2.517795 2.427451 2.432147 0.000000 4.773663 4.293039 6.144721 7.043930 6.675146 7.293588 2.423507 3.762335 1.406132 1.393331 2.802917 0.000000 4.102120 4.837989 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6.240673 2.144234 4.279843 4.285873 3.032014 3.039337 1.101237 8.595019 8.363383 9.885824 8.909168 8.888555 10.132938 7.868039 9.501597 9.336030 5.119600 5.127201 3.140812 3.153143 1.768700 0.000000 7.065161 6.931278 8.516068 9.224970 8.968670 9.485476 4.826302 6.273943 2.165345 4.060954 4.558130 2.690394 3.393169 1.098781 8.805925 8.784442 10.236082 8.772335 8.630704 10.060337 8.615035 10.130338 10.108450 4.774824 5.512583 2.494103 3.716959 1.765358 1.768544 0.000000 1.5085744 0.3175093 0.2882521 -9.91545 -9.90800 -9.90797 -9.90477 -9.90465 -9.89347 -9.89322 -9.88097 -9.87771 -1.01642 -0.93320 -0.79370 -0.73574 -0.71355 -0.68420 -0.66330 -0.64055 -0.59009 -0.55657 -0.55481 -0.52702 -0.49588 -0.47962 -0.42717 -0.41686 -0.41580 -0.39928 -0.39151 -0.38411 -0.38066 -0.38001 -0.37606 -0.37348 -0.35343 -0.34163 -0.32949 -0.31744 -0.31658 -0.30695 -0.30306 -0.29868 -0.29440 -0.28075 -0.24775 -0.23315 -0.22391 -0.22050 -0.07205 -0.03954 0.01758 0.07157 0.08959 0.09436 0.10058 0.10201 0.11177 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2.166716 2.670402 3.460459 1.095112 3.433185 2.186898 3.913720 4.741707 4.879441 6.665518 7.165598 5.995303 4.939434 6.474605 5.819695 6.436376 7.491070 0.000000 2.415093 4.024006 3.828416 4.168436 4.553006 4.302745 2.172745 2.767116 3.457958 3.436401 1.093540 3.916158 2.181926 4.736467 4.491335 3.829051 5.248235 4.313508 4.745636 5.588692 3.471334 5.021259 4.961771 4.328270 0.000000 5.822568 4.955355 7.135857 8.183719 7.644896 8.157958 3.441882 4.667538 2.179392 2.170473 3.919242 1.096579 3.434012 2.759746 7.129441 8.307544 9.157484 7.834129 7.094614 8.660007 7.304408 8.304076 9.079816 2.518578 5.012705 0.000000 4.826768 5.849576 6.299327 6.648455 6.937283 6.580898 3.440694 4.717550 2.177949 3.915428 2.171075 3.433451 1.096656 2.757071 6.861478 6.250207 7.737281 6.625957 6.954781 8.010531 5.601799 7.251016 7.122973 5.010338 2.510611 4.341731 0.000000 6.871894 7.257622 8.375298 8.952934 8.890316 8.887991 4.892178 6.365189 2.180461 4.613757 4.108570 3.434004 2.717661 1.104020 8.800999 8.636092 10.035943 8.637187 8.668660 9.993007 7.885962 9.430706 9.508322 5.574824 4.816874 3.759523 2.505563 0.000000 6.998470 7.084443 8.483815 9.073103 9.223337 8.761575 4.863575 6.325668 2.173442 4.338393 4.350428 3.076174 3.089680 1.107646 8.711215 8.944980 10.166553 9.167049 8.987690 10.297542 7.709842 9.134290 9.411761 5.181642 5.191659 3.180445 3.202162 1.780729 0.000000 7.184137 6.979501 8.648756 9.465903 9.122935 9.419532 4.893673 6.351371 2.180771 4.113468 4.612346 2.726496 3.427725 1.104063 8.891845 9.324777 10.520015 9.038720 8.710160 10.210878 8.449767 9.791821 10.181024 4.833395 5.564693 2.523610 3.747177 1.788587 1.780277 0.000000 1.4852924 0.3092261 0.2813055 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= 170 170 170 170 170 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 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= 6160 LenP2D= 20413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.17D-04 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.196417427378 -616.237028066433 -0.040610639054 -616.418496866830 -0.181468800397 -615.679773847190 0.738723019640 -616.450753717422 -0.770979870233 -616.527984310771 -0.077230593348 -616.528994548702 -0.001010237931 -616.529084492824 -0.000089944122 -616.529097258693 -0.000012765869 -616.529178533279 -0.000081274587 -616.529178190073 0.000000343206 -616.529178824321 -0.000000634247 -616.529178839926 -0.000000015606 -616.529178887541 -0.000000047614 -616.529178888154 -0.000000000614 -616.529178888205 -0.000000000051 -616.529178888217 -0.000000000012 -616.529178888 17 6.140709425671e+02 -3.165110678330e+03 1.070346521135e+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. 3.49060691e-01 7.55085415e-01 -4.19290871e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001764446 0.016991196 -0.006577759 -0.012136337 -0.059338643 0.033398166 -0.002429396 0.004632650 -0.004046555 -0.007567202 0.000823644 -0.003690613 0.000637025 -0.011706977 -0.001813149 0.001322562 0.005711693 0.003358404 -0.004402371 -0.005655688 0.002944484 0.015588990 0.040571688 -0.022205886 0.006865286 0.001002384 -0.002310441 -0.002662412 -0.009256657 0.005689603 -0.008763181 0.008848587 -0.004685989 0.001852972 -0.002501458 0.001437164 -0.000218752 0.002296001 -0.001364641 0.012483174 0.003490430 -0.001676876 -0.002408444 0.001582554 -0.004215062 -0.000437822 -0.003776088 0.001157081 -0.000768504 -0.001195171 0.001238221 0.000941991 0.005292332 -0.003535022 0.000837194 -0.002327521 0.001109597 -0.006658625 -0.000021476 0.001155468 0.004688123 0.000108341 0.001054768 -0.003870543 -0.003740578 0.003712379 -0.002294597 0.006007843 -0.000261835 -0.001808807 -0.000528646 0.000106466 -0.000124904 -0.000892564 0.000288635 0.004476584 -0.002552326 0.001202872 0.002038847 0.004230028 -0.002708910 -0.000765849 0.002872677 -0.002767679 0.002221138 0.002552321 0.003111593 0.001599415 -0.003520574 0.000895515 0.059338643 0.009871719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.538407100221 -616.538464109175 -0.000057008954 -616.538524220182 -0.000060111007 -616.538516110739 0.000008109443 -616.538524962566 -0.000008851827 -616.538525292703 -0.000000330137 -616.538525321399 -0.000000028696 -616.538525324266 -0.000000002867 -616.538525324495 -0.000000000229 -616.538525324507 -0.000000000012 -616.538525325 10 6.133755161347e+02 -3.143439306342e+03 1.059955648555e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794365 -18.749099 -10.020168 -9.955604 -9.926535 -9.921183 -9.912556 -9.911302 -9.909469 -9.909096 -9.898725 -9.898061 -9.886615 -9.881314 -0.994643 -0.917957 -0.786639 -0.731148 -0.709982 -0.679973 -0.660004 -0.638415 -0.585938 -0.558500 -0.553025 -0.525293 -0.493863 -0.474878 -0.425273 -0.415360 -0.409128 -0.395825 -0.391527 -0.379935 -0.378754 -0.377274 -0.375650 -0.369236 -0.352893 -0.343683 -0.330422 -0.317732 -0.313363 -0.305583 -0.303028 -0.299298 -0.297271 -0.279137 -0.247280 -0.231410 -0.223825 -0.219994 -0.078678 -0.042440 0.008606 0.060538 0.087834 0.093115 0.095298 0.098323 0.105580 0.125608 0.130025 0.135325 0.143524 0.150352 0.154068 0.157837 0.162292 0.165849 0.169677 0.174632 0.181979 0.187103 0.192622 0.201044 0.204534 0.211428 0.214194 0.228255 0.239196 0.242669 0.247585 0.253398 0.260002 0.272382 0.281217 0.297029 0.300497 0.306905 0.324058 0.337401 0.339120 0.345183 0.349736 0.355676 0.360912 0.368456 0.379128 0.389470 0.390710 0.403206 0.408705 0.412453 0.422552 0.425994 0.432452 0.446849 0.450990 0.471534 0.486647 0.496967 0.517985 0.537652 0.547210 0.548241 0.597253 0.625664 0.634852 0.662887 0.676544 0.724207 0.741032 0.745458 0.793083 0.841239 0.858259 0.866221 0.890526 0.894881 0.910100 0.930414 0.961150 0.966956 0.978244 1.007602 1.014958 1.036307 1.040839 1.047469 1.069248 1.080922 1.086623 1.100961 1.111515 1.131545 1.145798 1.175715 1.192779 1.219370 1.263662 1.268417 1.299835 1.359778 1.367347 1.469486 1.690231 1.792805 22.285689 22.478654 22.486618 22.569869 22.573658 22.604214 22.634675 22.636650 22.659957 22.667402 22.710154 22.780474 41.533288 41.575533 29.115514 29.117154 15.956261 15.960246 15.956745 15.953546 15.954386 15.954419 15.954810 15.954867 15.956006 15.957644 15.956000 15.957549 2.472105 2.793026 1.500303 1.509187 1.546390 1.615282 1.400114 1.508452 1.595765 1.509123 1.467220 1.493099 1.399105 1.307803 1.481696 1.319906 1.330066 1.291345 1.717575 0.985680 1.238745 1.194050 1.407449 1.233497 1.215378 1.233307 1.181040 1.480800 1.177838 1.455647 1.373994 1.395517 1.247943 1.680745 2.243636 1.208857 1.347225 2.423700 1.803410 1.372494 1.909524 2.221902 1.195399 1.048383 1.121846 1.237375 1.650370 1.053607 1.148678 1.041932 1.309321 1.308471 1.276513 1.216955 1.153052 1.211716 1.240398 1.006031 1.137646 1.520589 1.033141 0.989144 1.293886 1.221966 1.203558 1.583749 1.566583 1.719441 1.374566 1.389434 1.450248 1.383143 1.307008 1.455340 1.728864 1.364083 1.325055 1.323480 1.700209 1.850338 1.706459 1.936451 2.001792 1.626433 2.140369 1.780390 1.766787 1.742357 2.188728 1.553238 2.005018 2.088879 1.715730 2.027172 2.375531 1.947038 2.260780 1.731021 2.179871 2.051966 2.185192 2.095267 2.323946 3.328681 2.547326 1.989809 2.056922 2.663612 2.699488 2.326447 2.368545 2.468125 2.788478 2.931310 3.067501 2.888007 2.906696 2.931979 2.904162 3.062467 2.937121 3.071321 2.932098 2.728292 2.762863 2.944491 2.628084 2.694853 2.665248 2.729814 2.628531 2.675287 2.663454 2.638105 2.765849 2.648317 2.656765 2.757586 2.833720 2.844971 2.811427 2.944304 5.069443 5.406559 57.410631 57.414940 57.411007 57.407853 57.406862 57.404990 57.382955 57.388957 57.380329 57.387529 57.397434 57.381778 105.848738 105.839468 6.133755161347D+02 PT1150.900S 2017-12-16T15:13:12.000+01:00 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.300433 -0.236102 0.082373 -0.395513 -0.743531 -0.706646 0.208357 0.195037 0.472875 -0.355865 -0.335865 -0.394570 -0.392972 -0.820888 0.225628 0.217817 0.197160 0.225523 0.254119 0.219792 0.231637 0.216146 0.218878 0.266711 0.270139 0.241406 0.239997 0.229031 0.240253 0.229504 0.00000 -9.92118 -9.91256 -9.91130 -9.90947 -9.90910 -9.89873 -9.89806 -9.88661 -9.88131 -0.99464 -0.91796 -0.78664 -0.73115 -0.70998 -0.67997 -0.66000 -0.63841 -0.58594 -0.55850 -0.55303 -0.52529 -0.49386 -0.47488 -0.42527 -0.41536 -0.40913 -0.39582 -0.39153 -0.37994 -0.37875 -0.37727 -0.37565 -0.36924 -0.35289 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 1.13240 0.85927 0.94607 0.91925 0.99386 1.18998 1.23076 0.19811 0.39222 0.44730 1.13252 0.85917 0.97337 0.86008 1.28987 1.05081 1.03693 0.43235 0.27473 0.35612 1.17451 0.81403 0.75058 0.53659 0.65812 0.91326 0.95021 0.00356 0.03356 0.09721 1.17429 0.81423 0.72601 0.61839 0.90321 0.86235 0.89719 0.15974 0.08816 0.13322 1.17423 0.81431 0.72594 0.69427 0.92206 0.91184 0.88514 0.21688 0.20475 0.15944 1.17425 0.81438 0.72453 0.68692 0.92752 0.89987 0.87824 0.23341 0.18980 0.16130 1.17433 0.81391 0.75201 0.47526 0.88696 0.89469 0.83311 -0.06809 -0.10412 0.12487 1.17461 0.81384 0.80414 0.23518 0.89173 0.80683 0.75104 0.06087 0.11334 0.15387 1.17446 0.81405 0.76251 0.38617 0.90524 0.87343 0.77881 -0.12965 -0.11121 0.09878 1.17441 0.81400 0.75529 0.55688 0.91888 0.90031 0.78424 0.04416 0.18780 0.20929 1.17441 0.81398 0.75470 0.56129 0.94249 0.87876 0.78243 0.10104 0.13035 0.19961 1.17439 0.81405 0.75107 0.55201 0.92909 0.88284 0.80208 0.14015 0.11906 0.21366 1.17439 0.81405 0.75107 0.54798 0.91423 0.89048 0.80870 0.04063 0.20159 0.23447 1.17419 0.81433 0.72363 0.73130 0.87596 0.92947 0.92739 0.15342 0.23921 0.23606 0.51217 0.26176 0.51170 0.28061 0.51170 0.29440 0.50839 0.27311 0.50848 0.23927 0.50814 0.27975 0.50910 0.25453 0.51039 0.27972 0.51104 0.27446 0.51066 0.22083 0.51240 0.22061 0.51564 0.24996 0.51585 0.25165 0.50980 0.26281 0.50585 0.25454 0.50955 0.26226 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.309206 -0.265964 0.068373 -0.376785 -0.708852 -0.690214 0.217078 0.194561 0.447421 -0.345257 -0.339046 -0.378402 -0.377582 -0.804967 0.226069 0.207688 0.193894 0.218499 0.252248 0.212108 0.236365 0.209881 0.214504 0.268509 0.266994 0.234399 0.232499 0.227389 0.239607 0.228189 0.00000 2.99435956e-01 7.71346020e-01 -4.23290734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7611 1.9606 -1.0759 2.3623 -64.4307 -85.8545 -85.9688 -0.9692 2.0348 -0.3975 14.3206 -7.1032 -7.2175 -0.9692 2.0348 -0.3975 31.7439 -1.7473 10.1347 18.1033 -1.1902 2.5461 3.4626 -1.2403 -4.3688 -11.4740 -3971.0181 -780.8544 -359.6776 24.3939 21.1345 -16.8111 8.6831 9.1842 7.6443 -826.5712 -792.7863 -187.5967 -13.1212 13.2516 3.4402 0 -616.5385253 8.252E-9 4.046E-5 10.6470316,-5.2810189,-5.3660127,-0.7205425,1.5128037,-0.2955192 C01 [X(C12H16O2)] 0.299436 0.771346 -0.4232907 @ -0.000101706 -0.000153052 0.000008534 0.000019404 0.000087893 -0.000066176 0.000205969 0.000058751 -0.000024334 -0.000073539 0.000007391 0.000026504 -0.000034976 -0.000035055 0.000043248 -0.000011537 0.000013200 -0.000036460 0.000089384 0.000043544 -0.000022030 -0.000119591 -0.000051386 0.000062731 0.000016664 0.000017228 -0.000013009 -0.000012707 0.000003584 -0.000008958 0.000003982 -0.000012932 0.000003670 -0.000004592 0.000007714 0.000025875 0.000002288 -0.000022732 -0.000006867 -0.000034750 0.000000869 0.000005657 -0.000011284 -0.000020497 -0.000000934 -0.000000478 0.000022990 -0.000018989 0.000018316 0.000030760 0.000007497 0.000034327 0.000011883 0.000001931 0.000004341 -0.000014953 -0.000001545 0.000005394 0.000018834 -0.000010396 -0.000018136 -0.000004014 -0.000003716 0.000007828 -0.000006217 0.000027807 -0.000013956 0.000002548 0.000006266 0.000007416 -0.000000679 0.000001270 0.000003028 0.000000733 -0.000001990 0.000003281 -0.000002087 0.000002245 -0.000000044 0.000002745 -0.000005274 -0.000001256 0.000015624 0.000000215 0.000010156 -0.000011407 0.000010629 0.000006773 -0.000011281 -0.000013400 176.12719999999996 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236091 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30331.inp" -scrdir="/scratch/" chk=000236091-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 000236091 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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| 0.000405 0.000078 0.062502 0.019357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.935687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.5696206881 172 400 172 52 52 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 0 176.12719999999996 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336565 0.000000 1.507595 2.783006 0.000000 2.424615 4.183581 1.535714 0.000000 2.470452 3.303526 1.535033 2.577253 0.000000 2.976596 4.570764 2.572764 1.542541 3.953544 0.000000 2.396260 2.439899 3.795088 4.769765 4.459908 4.922186 0.000000 1.397954 1.258857 2.477231 3.682522 3.193414 4.032140 1.490788 0.000000 5.065681 5.146983 6.551078 7.302197 7.148437 7.244985 2.854200 4.344318 0.000000 3.701611 2.890638 4.970136 6.067995 5.532066 6.152669 1.418782 2.497787 2.462197 0.000000 2.777697 3.714963 4.283865 4.895273 4.976817 4.973431 1.418760 2.549847 2.464940 2.449084 0.000000 4.846945 4.297750 6.223518 7.201208 6.779284 7.194308 2.450796 3.798386 1.420906 1.407915 2.822675 0.000000 4.186892 4.887833 5.693012 6.249586 6.336673 6.220351 2.449293 3.832223 1.420487 2.818781 1.409220 2.438645 0.000000 6.548329 6.636762 8.044031 8.726971 8.626380 8.602710 4.371607 5.861631 1.517619 3.853793 3.855793 2.556553 2.555920 0.000000 2.114510 2.421137 1.106973 2.192832 2.179108 2.779736 4.006325 2.564938 6.833649 4.977696 4.759256 6.314203 6.144381 8.341963 0.000000 2.624968 4.738455 2.161768 1.107495 2.821613 2.187745 4.876728 4.014352 7.183730 6.259651 4.720008 7.270210 6.002055 8.544957 3.092204 0.000000 3.384272 4.846830 2.147431 1.108281 2.756132 2.186201 5.760333 4.554687 8.366688 7.011898 5.967853 8.202704 7.334547 9.806488 2.569866 1.778481 0.000000 2.723078 4.016645 2.185322 2.828707 1.104645 4.285742 4.634653 3.621706 7.092905 5.797285 4.872429 6.912352 6.161112 8.508499 3.099933 2.623090 3.084431 0.000000 2.732246 2.798609 2.184113 3.526551 1.102811 4.753158 4.197502 2.956327 6.860132 5.052863 4.940609 6.326195 6.237657 8.334635 2.500068 3.815232 3.774863 1.796507 0.000000 3.437606 4.081537 2.176608 2.851922 1.105657 4.259126 5.504266 4.162112 8.234313 6.537316 6.050595 7.822868 7.423232 9.719499 2.541196 3.220033 2.578138 1.792336 1.787449 0.000000 2.636719 4.306155 2.831181 2.190002 4.283707 1.103960 4.180446 3.568489 6.286845 5.402196 4.096897 6.326374 5.260500 7.598117 3.091006 2.553730 3.105315 4.533887 4.945292 4.825819 0.000000 3.430923 4.475294 2.852128 2.198543 4.264989 1.106209 5.227706 4.213515 7.648924 6.305276 5.523234 7.423320 6.774543 9.029831 2.610994 3.112539 2.540836 4.833282 4.945779 4.440389 1.786883 0.000000 3.951879 5.671022 3.529567 2.197090 4.767919 1.105001 5.870660 5.080956 8.014839 7.131540 5.741464 8.093264 6.905213 9.302016 3.811097 2.525488 2.542504 4.962856 5.668337 4.958272 1.788975 1.786965 0.000000 4.041933 2.547912 5.076406 6.322622 5.561220 6.448381 2.166717 2.670402 3.460459 1.095112 3.433185 2.186897 3.913719 4.741706 4.879441 6.665519 7.165598 5.995303 4.939434 6.474605 5.819696 6.436377 7.491071 0.000000 2.415092 4.024005 3.828416 4.168435 4.553006 4.302745 2.172745 2.767116 3.457958 3.436401 1.093540 3.916158 2.181926 4.736467 4.491335 3.829051 5.248235 4.313507 4.745636 5.588692 3.471334 5.021259 4.961770 4.328270 0.000000 5.822568 4.955355 7.135856 8.183719 7.644896 8.157958 3.441882 4.667538 2.179392 2.170473 3.919242 1.096579 3.434012 2.759746 7.129441 8.307545 9.157483 7.834129 7.094614 8.660007 7.304408 8.304076 9.079816 2.518578 5.012705 0.000000 4.826768 5.849576 6.299326 6.648454 6.937283 6.580898 3.440693 4.717550 2.177949 3.915428 2.171075 3.433450 1.096656 2.757071 6.861478 6.250207 7.737281 6.625957 6.954781 8.010531 5.601799 7.251016 7.122973 5.010337 2.510611 4.341731 0.000000 6.871894 7.257622 8.375298 8.952935 8.890316 8.887992 4.892178 6.365189 2.180461 4.613757 4.108571 3.434004 2.717662 1.104020 8.801000 8.636093 10.035943 8.637187 8.668660 9.993007 7.885962 9.430707 9.508323 5.574824 4.816874 3.759523 2.505563 0.000000 6.998471 7.084442 8.483815 9.073103 9.223337 8.761575 4.863575 6.325668 2.173443 4.338394 4.350428 3.076174 3.089681 1.107646 8.711215 8.944981 10.166553 9.167048 8.987689 10.297542 7.709842 9.134289 9.411761 5.181641 5.191659 3.180444 3.202162 1.780729 0.000000 7.184138 6.979501 8.648756 9.465904 9.122935 9.419533 4.893673 6.351371 2.180772 4.113468 4.612346 2.726496 3.427726 1.104063 8.891846 9.324778 10.520016 9.038720 8.710161 10.210878 8.449768 9.791822 10.181025 4.833395 5.564694 2.523610 3.747178 1.788587 1.780278 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:6,14,5,4,12,13,10,11,9,3,7,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s1s2s7;;s7;s7;s9s10;s9s11;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4852924 0.3092261 0.2813056 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= 6160 LenP2D= 20413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.17D-04 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= 169 169 169 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.215661493877 -616.212957986029 0.002703507848 -616.387117468568 -0.174159482539 -615.867299048795 0.519818419773 -616.497895210106 -0.630596161311 -616.536574400926 -0.038679190820 -616.538474204974 -0.001899804049 -616.538547734833 -0.000073529859 -616.538558635750 -0.000010900917 -616.538526835462 0.000031800287 -616.538526555449 0.000000280013 -616.538527079048 -0.000000523599 -616.538527237067 -0.000000158019 -616.538527279210 -0.000000042143 -616.538527280921 -0.000000001711 -616.538527280977 -0.000000000055 -616.538527280993 -0.000000000017 -616.538527281005 -0.000000000012 -616.538527281 18 6.133754708048e+02 -3.143439249313e+03 1.059955630539e+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=113282498. 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= 6.71D-15 1.08D-09 XBig12= 3.31D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.27D+01 2.35D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.85D-01 8.73D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 5.22D-05 1.38D-03. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 4.64D-09 5.92D-06. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.81D-13 5.72D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 2.65D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.195 -7.331 128.014 3.501 14.659 91.918 314.994 -19.174 257.279 3.495 59.350 152.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1253.600S 2017-12-16T15:18:42.000+01:00 -18.79437 -18.74910 -10.02016 -9.95560 -9.92654 -9.92118 -9.91256 -9.91130 -9.90947 -9.90910 -9.89873 -9.89806 -9.88661 -9.88132 -0.99464 -0.91796 -0.78664 -0.73115 -0.70998 -0.67997 -0.66000 -0.63841 -0.58594 -0.55850 -0.55303 -0.52529 -0.49386 -0.47488 -0.42527 -0.41536 -0.40913 -0.39582 -0.39153 -0.37994 -0.37875 -0.37727 -0.37565 -0.36923 -0.35289 -0.34368 -0.33042 -0.31773 -0.31337 -0.30558 -0.30303 -0.29930 -0.29727 -0.27914 -0.24728 -0.23141 -0.22382 -0.22000 -0.07868 -0.04244 0.00861 0.06053 0.08783 0.09311 0.09529 0.09832 0.10558 0.12562 0.13002 0.13533 0.14352 0.15035 0.15406 0.15784 0.16229 0.16586 0.16968 0.17463 0.18197 0.18710 0.19263 0.20105 0.20454 0.21143 0.21420 0.22826 0.23922 0.24266 0.24760 0.25340 0.26001 0.27238 0.28122 0.29700 0.30050 0.30690 0.32407 0.33739 0.33912 0.34519 0.34973 0.35568 0.36091 0.36847 0.37914 0.38945 0.39067 0.40321 0.40871 0.41247 0.42254 0.42599 0.43246 0.44686 0.45099 0.47153 0.48664 0.49699 0.51799 0.53764 0.54720 0.54821 0.59725 0.62566 0.63485 0.66291 0.67656 0.72422 0.74104 0.74545 0.79307 0.84127 0.85827 0.86622 0.89053 0.89488 0.91011 0.93041 0.96115 0.96696 0.97824 1.00761 1.01496 1.03630 1.04084 1.04749 1.06925 1.08092 1.08663 1.10096 1.11152 1.13154 1.14580 1.17573 1.19278 1.21937 1.26366 1.26843 1.29985 1.35979 1.36734 1.46949 1.69023 1.79282 22.28569 22.47866 22.48662 22.56987 22.57366 22.60421 22.63468 22.63665 22.65995 22.66740 22.71015 22.78047 41.53328 41.57553 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.309235 -0.265978 0.068239 -0.376819 -0.708781 -0.690112 0.217086 0.194669 0.447260 -0.345198 -0.339120 -0.378295 -0.377533 -0.805018 0.226098 0.207690 0.193905 0.218485 0.252239 0.212086 0.236351 0.209849 0.214479 0.268517 0.267023 0.234386 0.232472 0.227405 0.239638 0.228212 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 C C C C C C C C C C C C -0.309235 -0.265978 0.294337 0.024776 -0.025971 -0.029433 0.217086 0.194669 0.447260 -0.076682 -0.072097 -0.143909 -0.145061 -0.109763 0.00000 -3.03858456e-01 8.02102202e-01 3.57976701e-01 1.99195174e+02 -7.33110637e+00 1.28014124e+02 3.50091657e+00 1.46585675e+01 9.19179102e+01 -17.8236 -3.4486 -0.0007 0.0007 0.0009 5.4774 29.4315 40.9862 52.4252 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 28.4115 40.9366 52.0115 72.5759 90.6472 103.3540 121.3522 191.0122 202.3318 207.7174 247.1380 270.4330 298.9067 343.4165 378.1196 399.4090 407.2347 465.7690 480.8056 497.4584 594.5546 634.4000 679.2841 739.6544 748.2045 764.8992 814.8038 818.8438 846.0644 861.6796 870.4261 965.1367 981.8583 988.2323 992.6409 995.2349 1010.8973 1035.9377 1047.1208 1060.2879 1110.7355 1121.1964 1127.1547 1177.0307 1185.5144 1223.3345 1244.1341 1263.0808 1295.0760 1305.5370 1333.3863 1357.3063 1376.7411 1386.4469 1390.5140 1397.2124 1409.7887 1453.0155 1465.7299 1470.1693 1474.8909 1474.9559 1478.4670 1488.3740 1501.9762 1574.4764 1612.5790 1621.5993 2976.5442 2981.9495 2984.5944 2989.7548 3015.4021 3040.3561 3058.4571 3076.4074 3084.9351 3088.8956 3090.7705 3101.3648 3126.2055 3128.5944 3159.1884 3173.4092 3.3547 3.5014 1.0277 4.5684 4.4984 2.3222 2.8715 1.7436 1.3091 1.6657 2.3010 4.1859 4.3396 3.2962 3.2087 3.0660 2.8582 3.1694 3.4159 3.0214 5.5249 6.9515 4.5210 3.0376 1.8536 4.7607 2.5497 2.7646 1.5511 1.2567 2.3285 1.2746 1.3411 1.4103 1.3902 1.3731 3.3903 3.1979 1.5967 4.5431 1.7975 1.3074 2.2066 1.8201 1.2136 3.0024 2.6091 1.3012 1.3287 1.2827 1.3307 1.7106 5.0896 1.2223 1.2131 1.2214 3.5245 1.0749 1.0579 1.1036 1.0455 1.0562 1.0455 1.0538 2.6998 6.8801 10.3949 6.3578 1.0390 1.0419 1.0500 1.0407 1.0869 1.0991 1.0943 1.0996 1.0987 1.1000 1.1000 1.1005 1.0895 1.0895 1.0954 1.0948 0.0016 0.0035 0.0016 0.0142 0.0218 0.0146 0.0249 0.0375 0.0316 0.0423 0.0828 0.1804 0.2284 0.2290 0.2703 0.2882 0.2793 0.4051 0.4653 0.4405 1.1507 1.6484 1.2291 0.9791 0.6114 1.6411 0.9973 1.0921 0.6542 0.5498 1.0394 0.6995 0.7618 0.8115 0.8071 0.8013 2.0413 2.0220 1.0315 3.0092 1.3066 0.9683 1.6517 1.4857 1.0049 2.6473 2.3795 1.2231 1.3130 1.2882 1.3939 1.8567 5.6838 1.3843 1.3819 1.4049 4.1272 1.3371 1.3391 1.4053 1.3400 1.3537 1.3464 1.3754 3.5885 10.0488 15.9263 9.8502 5.4236 5.4583 5.5109 5.4809 5.8228 5.9862 6.0310 6.1317 6.1607 6.1835 6.1910 6.2365 6.2735 6.2833 6.4411 6.4961 0.2001 1.3526 0.7083 1.0380 0.6687 0.4847 0.1906 0.4410 1.1802 1.7239 4.5459 1.5961 3.2108 2.9240 4.5153 5.5271 0.0584 9.2367 3.7003 0.6159 3.4543 1.3361 20.7408 21.6505 2.7766 0.9027 8.8313 8.5007 32.6939 1.7360 28.3767 8.8478 3.1520 1.3910 48.7700 0.5055 53.8550 6.5598 34.8459 299.7019 14.5153 8.0007 13.6950 65.3617 40.2116 1.0975 287.3200 39.4100 3.9993 1.5212 10.6105 4.1240 3.0791 18.9869 20.7976 13.1637 8.6021 3.1758 12.9263 15.1796 7.7370 11.7476 17.7072 10.1235 11.7677 36.4379 164.8182 64.2068 28.5823 34.4993 13.2974 39.5944 5.6937 16.3378 21.9594 39.4835 28.8769 16.8797 66.5955 20.2919 17.5634 14.7965 8.3689 3.2593 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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